mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(C=CC(=C1)OC)N</smiles> is A substituted aniline that is aniline in which the hydrogen para to the amino group has been replaced by a methoxy group. It is used as a reagent for the detection of oxidation products such as aldehydes and ketones in fats and oils. It has the role of reagent. It has the role of genotoxin. It is also related to or classified as substituted aniline, primary amino compound, methoxybenzenes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O</smiles> is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end GlcNAc residue is beta. It has a role as an epitope.
The molecule <smiles>CCCCCCCCCC/C=C\\CCCCCCCC(=O)O</smiles> is an icosenoic acid having a cis- double bond at position 9. It has a role as an algal metabolite. It is a conjugate acid of a gadoleate.
The molecule <smiles>CO[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)O</smiles> is a D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 3 has been substituted by a methyl group. It is a non-metabolisable glucose analogue that is not phosphorylated by hexokinase and is used as a marker to assess glucose transport by evaluating its uptake within various cells and organ systems. It derives from an aldehydo-D-glucose.
The molecule <smiles>[H][N+]1(CCO)CCCC1</smiles> is 1-(2-hydroxyethyl)pyrrolidinium. It is a conjugate acid of epolamine. It is also related to or classified as pyrrolidines.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,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-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is A biladiene that is a homologue of bilirubin IXalpha (vinyl groups reduced to ethyl), a natural product of heme catabolism and the primary pigment of bile acid. It is a conjugate acid of (4Z,15Z)-mesobilirubin IXalpha(2-). It is also related to or classified as biladienes.
The molecule <smiles>[C@]12([C@@H](C=C[C@]3([C@]1(CCC[C@@H]3O)[H])[H])C[C@H]([C@@H](C[C@@]4(C=C([C@@H](C[C@]54C(=C(C2=O)C(N5)=O)[O-])C)C)C)CC)O)C</smiles> is intermediate in the biosynthesis of pyrroindomycin antibiotics. Major species at pH 7.3. It is also related to or classified as spiro compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-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>C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A galactosyl group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-galactose and, by extension, of a lower oligosaccharide having alpha-D-galactose at the reducing end. The unsubstituted parent of the class of alpha-D-galactosyl groups. It is also related to or classified as galactosyl group.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-D-galactofuranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-galactofuranose and a D-galactopyranose.
The molecule <smiles>C[C@@H](CC1=CC=C(C=C1)CCCCCC(=O)O)NC</smiles> is a monocarboxylic acid comprised of hexanoic acid substituted on C-6 by a 4-[(2S)-2-(methylamino)propyl]phenyl group. It has a role as a hapten. It is a monocarboxylic acid and a secondary amino compound. It derives from a methamphetamine and a hexanoic acid.
The molecule <smiles>C(CSC(F)(F)F)[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid, methionine, with the S-methyl group trifluoro-substituted. It is an organofluorine compound, a non-proteinogenic L-alpha-amino acid and a L-methionine derivative.
The molecule <smiles>OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O</smiles> is A trivalent inorganic anion obtained by removal of three protons from triphosphoric acid. It is a conjugate acid of triphosphate(4-). It is also related to or classified as triphosphate ion.
The molecule <smiles>CC\C=C/CC</smiles> is A 3-hexene in which the double bond adopts a cis-configuration. It is also related to or classified as 3-hexene .
The molecule <smiles>C=12C(=NC(=NC1NC=N2)N)N3CCC(CC3)N4N=NC(=C4)[C@H](C)O</smiles> is piperidine carrying a 2-amino-9H-purin-6-yl group on nitrogen and a 4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl substituent on N-4. One of a series of mucosal-associated invariant T (MAIT) cell agonists. It is also related to or classified as piperidines.
The molecule <smiles>O=C1[C@]2([C@](O[C@H](C1)O)(C=CC=3[C@@H]2[C@@H](OC(=O)[C@H]([C@@H](O)/C(=C/C=C/C(=C\C=C\C(=O)O)/C)/C)C)C[C@@H](C3)C)C)C</smiles> is Calbistrin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=CNC2=C1C=CC(=C2Cl)Cl)C[C@@H](C(=O)O)N</smiles> is A non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogens at positions 6 and 7 on the indole ring have been replaced by chlorines. It is also related to or classified as organochlorine compound . It is also related to or classified as L-tryptophan derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of alaninium. It has a role as a fundamental metabolite. It is a conjugate acid of a L-alanine. It is an enantiomer of a D-alaninium.
The molecule <smiles>CC(C)CCCCCCCCO</smiles> is a fatty alcohol that is decan-1-ol in which one of the hydrogens at position 9 has been replaced by a methyl group. It is a fatty alcohol and a primary alcohol.
The molecule <smiles>CC1=CC[C@H](CC12CO2)C(=C)C</smiles> is a spirocyclic epoxide obtained by formal addition of a methylene group to the carbonyl moiety of 5-isopropenyl-2-methylcyclohex-2-en-3-one. It is an epoxide and a spiro compound. It derives from a hydride of a (4S)-limonene.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-39690. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Ca++].OCC(CO)OP([O-])([O-])=O</smiles> is an organic calcium salt having glycerol 2-phosphate(2-) as the counterion. It is also related to or classified as calcium salt.
The molecule <smiles>S=P(OCC)(OCC)[O-]</smiles> is an organic phosphorothioate anion that is the conjugate base of O,O-diethyl hydrogen thiophosphate, resulting from the deprotonation of the thiophosphate group. Major species at pH 7.3. It is also related to or classified as organic phosphorothioate anion.
The molecule <smiles>C1(=CNC2=C1C=CC(=C2)Cl)C[C@@H](C(=O)O)N</smiles> is A non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 6 on the indole ring has been replaced by a chlorine. It is also related to or classified as organochlorine compound . It is also related to or classified as L-tryptophan derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCNC(=O)C(C(OC)OC)NC(=O)/C(=N\\OC)/C1=CSC(=N1)N</smiles> is a monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is an acetal, an oxime O-ether, a member of 1,3-thiazoles and a secondary carboxamide.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O</smiles> is an aminotetrasaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-4-O-alpha-D-mannopyranosyl-beta-D-glucopyranosyl groups, respectively. It is an amino sugar, an amino tetrasaccharide and a member of acetamides.
The molecule <smiles>CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3</smiles> is a methylindole that is 2-methyl-1H-indol-4-ol in which the hydrogen of the hydroxy group is replaced by a 2-(benzoyloxy)-3-(tert-butylamino)propyl group. It is a methylindole, a secondary amino compound, an aromatic ether and a benzoate ester.
The molecule <smiles>COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-(cyclopentyloxy)-4-methoxybenzoic acid with the primary amino group of 3,5-dichloropyridin-4-amine. It has the role of bronchodilator agent. It has the role of anti-asthmatic drug. It has the role of anti-inflammatory agent. It has the role of phosphodiesterase IV inhibitor.    It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as benzamides, aromatic ether, chloropyridine.
The molecule <smiles>C1=CC=CC=C1C/C=N\O</smiles> is A phenylacetaldehyde oxime in which the oxime moiety has Z configuration. It is also related to or classified as phenylacetaldehyde oxime .
The molecule <smiles>O([C@H]1[C@@H](O)C(O[C@@H](OC=2C(OC)=C3OC(=C(OC)C(=O)C3=C(O)C2OC)C4=CC=C(OC)C=C4)C1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is 5,7-Dihydroxy-3,6,8,4'-tetramethoxyflavone 7-glucosyl-(1->3)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8R,9S,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=CNC2=C1C=C(C=C2)Cl)C[C@@H](C(=O)O)N</smiles> is A non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 5 of the indole ring has been replaced by a chlorine. It is also related to or classified as organochlorine compound . It is also related to or classified as L-tryptophan derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C(C(=O)[C@@H](C(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2,4-dihydroxy-3-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2,4-dihydroxy-3-oxobutanoic acid. It is an enantiomer of a (R)-2,4-dihydroxy-3-oxobutanoate.
The molecule <smiles>CCCCCCC(C)C1C(C(=O)NC(=C)/C=C/C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C)CCO</smiles> is a 15-membered cyclodepsipeptide isolated from Streptomyces sp.M1982-63F1. It exhibits moderate activity against Gram-positive bacteria. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is a cyclodepsipeptide, a primary alcohol and a macrocycle.
The molecule <smiles>C1=CC(=NC2=CC=C(C=C2)S(=O)(=O)O)C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)O</smiles> is an arenesulfonic acid, the disodium salt of which is the histological dye 'methyl blue' (used for staining collagen in Masson's trichrome and Mallory's method for connective tissue). It is an arenesulfonic acid, an imine, an aromatic amine and a secondary amino compound. It is a conjugate acid of a methyl blue(2-).
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino tetrasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the hydroxy group at position 3 of the mannosyl group has been glycosylated by an alpha-D-mannopyranosyl residue. Its functional parent is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. It is also related to or classified as acetamides, amino sugar, amino tetrasaccharide.
The molecule <smiles>N[C@H](Cc1c[nH]cn1)C([O-])=O</smiles> is the D-enantiomer of histidinate(1-). It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of D-histidinate(2-). It is also related to or classified as histidinate(1-) .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C(=C1Br)[O-])Br)C(=O)[O-]</smiles> is dianon of 3,5-dibromo-4-hydroxybenzoic acid arising from deprotonation of both the carboxy and phenolic functions. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a 3,5-dibromo-4-hydroxybenzoic acid.
The molecule <smiles>C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C</smiles> is a sesquiterpene lactone of the eudesmanolide group. It has been isolated from Inula helenium. It has a role as an apoptosis inducer, an antifungal agent and a plant metabolite. It is a sesquiterpene lactone and a eudesmane sesquiterpenoid.
The molecule <smiles>CCCC(C)(C)CC</smiles> is an alkane that is hexane in which the two methylene hydrogens at position 3 have been replaced by methyl groups.
The molecule <smiles>C1=CC(=CC=C1OCC(=O)O)Cl</smiles> is a chlorophenoxyacetic acid that is phenoxyacetic acid carrying a chloro substituent at position 4. It has a role as a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes. It is a conjugate acid of a (4-chlorophenoxy)acetate.
The molecule <smiles>[O-][Cr](Cl)(=O)=O.C1=CC=[NH+]C=C1</smiles> is A pyridinium salt having chlorochromate as the counterion. It is used as an oxidizing agent to convert primary and secondary alcohols to aldehydes and ketones respectively. It has the role of oxidising agent. It is also related to or classified as pyridinium salt.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)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-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C</smiles> is LSM-39678. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H](O)[C@H](O)CC(=O)C(O)=O</smiles> is A ketoaldonic acid comprising D-fuconic acid lacking the 3-hydroxy substituent and having a keto group at the 2-position. Its functional parent is D-fuconic acid. It is a conjugate acid of 2-dehydro-3-deoxy-D-fuconate. It is also related to or classified as ketoaldonic acid, hexonic acid.
The molecule <smiles>O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](O)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16NC[C@@H](CC6)C)C)[H])[H]</smiles> is soladulcidine. It is also related to or classified as steroid . It is also related to or classified as azaspiro compound, oxaspiro compound.
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</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]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(O)cc2)cc1</smiles> is an imidazopyrazine that is imidazo[1,2-a]pyrazin-3(7H)-one in which positions 2, 6, and 8 are substituted by 4-hydroxybenzyl, 4-hydroxyphenyl, and benzyl groups, respectively. It has the role of luciferin. It is also related to or classified as phenols . It is also related to or classified as imidazopyrazine .
The molecule <smiles>C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)CC4=CC=C(C=C4)O</smiles> is a sesquiterpene lactone isolated from Ixeris chinensis and has been shown to exhibit cytotoxic activity against human PC-3 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene lactone, a carboxylic ester, a member of phenols and a secondary alcohol. It derives from a 4-hydroxyphenylacetic acid.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C</smiles> is a 2-furoate ester, a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an organochlorine compound and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug and an anti-allergic agent. It derives from a mometasone.
The molecule <smiles>B1(OCCO1)OCCCN=C(N)N</smiles> is a member of the class of guanidines obtained by replacement of one of the amino hydrogens of guanidine itself by a (1,3,2-dioxaborolan-2-yl)oxypropyl group. It is a 1,3,2-dioxaborolane and a member of guanidines.
The molecule <smiles>CC(C)=CCCC1(C)CCC2(C)C\C=C(C)\CC\C=C(C)\C\C=C2/C1</smiles> is A sesterterpene synthesised by a terpene synthase from Fusarium graminearum. It has the role of fungal metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(O)=C(C)C(C)=C1O</smiles> is A member of the class of hydroquinones that is hydroquinone substituted by methyl groups at positions 2, 3 and 5. It is also related to or classified as hydroquinones . It is also related to or classified as methylbenzene.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@H]5OC(=O)/C=C/C7=CC(OC)=C(O)C=C7</smiles> is Mesembryanthin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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(=O)C</smiles> is N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CSSS)C(O)=O</smiles> is an S-substituted L-cysteine where the S-substituent is specified as trisulfanyl. It is also related to or classified as S-substituted L-cysteine .
The molecule <smiles>C1=CC=C2C(=C1)NC=N2</smiles> is the 1H-tautomer of benzimidazole. It is a benzimidazole and a polycyclic heteroarene. It is a conjugate acid of a benzimidazolide. It is a tautomer of a 4H-benzimidazole, a 2H-benzimidazole and a 3aH-benzimidazole.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C(CC[C@H]13)C</smiles> is a carbotricyclic compound and sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene which is substituted by methyl groups at positions 1, 1, 4 and 7 (the 1aR,4R,4aR,7bS- diastereoisomer). It has been isolated from several plant species such as Anaphalis nubigena and Jatropha ribifolia. It has a role as a volatile oil component, a plant metabolite and an antibacterial agent. It is a carbotricyclic compound and a sesquiterpene. It is an enantiomer of a (+)-alpha-gurjunene.
The molecule <smiles>C[C@H](/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxochola-4,22-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxochola-4,22-dien-24-oyl-CoA.
The molecule <smiles>C=1C=C(C=CC1C(=O)OCCO)C(=O)OCCO</smiles> is bis(2-hydroxyethyl) terephthalate. It is also related to or classified as carboxylic ester . It is also related to or classified as diester .
The molecule <smiles>COC1=C(OC)C2=C(C=C1)C(=O)C=C(O2)C1=CC=CC=C1</smiles> is A dimethoxyflavone that is the 7,8-dimethyl ether derivative of 7,8-dihydroxyflavone. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is 7,8-dihydroxyflavone. It is also related to or classified as dimethoxyflavone.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(OC6OC(C(O)C(O)C6O)CO)C=C5)CO</smiles> is Quercetin 3,7,4'-O-triglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCC3</smiles> is N-[(5R,6R,9S)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>COC1=CC(=CC2=C1O[C@@H]([C@H]2C=O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (+)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (+)-DCA-CL. It is an enantiomer of a (-)-DCA-CL(1-).
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C</smiles> is a 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively. It has a role as an anti-inflammatory drug and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone. It derives from a hydride of a pregnane.
The molecule <smiles>CCCCCCCCCC(CCCCCCCC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-[(9Z)-octadecenoyloxy]octadecanoic acid.