mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC=CC=C1OC</smiles> is a monomethoxybenzene that is o-cresol in which phenolic hydroxy group has been converted to the corresponding methyl ether. A 'green' solvent (b.p. 171 ℃) and food flavour ingredient, it is found in mastic oils, virgin olive oils and frankincense. It has a role as a polar aprotic solvent and a flavouring agent. It is a monomethoxybenzene, a volatile organic compound and a member of toluenes. It derives from an o-cresol.
The molecule <smiles>Cl.Cl.[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O</smiles> is the dihydrochloride salt of sapropterin. It is used for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency. Natural cofactor for phenylalanine hydroxylase, tyrosine hydroxylase, tryptophan hydroxylase, and nitric oxide synthetase. It has the role of coenzyme. It has the role of diagnostic agent. It is also related to or classified as hydrochloride.
The molecule <smiles>P(OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)(=O)(O)O</smiles> is A disaccharide phosphate consisting of 6-O-phospho-alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is D-mannopyranose. Its functional parent is alpha-D-mannose 6-phosphate. It is also related to or classified as disaccharide phosphate.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)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)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.
The molecule <smiles>[NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O</smiles> is conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine having an anionic carboxy group and protonated amiino and guanidino groups. It is the principal microspecies present at pH 7.3. It is a conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C1(=CC=CC=C1)N2N=C3C(=C2O)CSCC3</smiles> is 2-phenyl-2,4,6,7-tetrahydrothiino[4,3-c]pyrazol-3-ol. It is also related to or classified as aliphatic sulfide, pyrazoles, ring assembly.
The molecule <smiles>CNC(=O)CCC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion. It derives from a 2-oxoglutaramate. It is a conjugate base of a N-methyl-2-oxoglutaramic acid.
The molecule <smiles>C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O</smiles> is A carboxylic acid trianion resulting from the deprotonation of the phosphate group and both carboxy groups of 7,8-dihydromethanopterin. The major species at pH 7.3. It is also related to or classified as carboxylic acid trianion, organophosphate oxoanion.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#1-CoA; major species at pH 7.3. It is a conjugate base of an oscr#1-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetracosanol.
The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1</smiles> is A tropane alkaloid that is (1R,5)-8-methyl-8-azabicyclo[3.2.1]octane substituted by a (3-hydroxy-2-phenylpropanoyl)oxy group at position 3. It has the role of plant metabolite. Its functional parent is tropine. Its functional parent is tropic acid. It is also related to or classified as propanoate ester . It is also related to or classified as tropane alkaloid.
The molecule <smiles>Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc([O-])c2c(=O)c1OS([O-])(=O)=O</smiles> is A flavonoid oxoanion that is a tetraanionic form of quercetin 3,3',7-trissulfate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as aryl sulfate oxoanion . It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(O)=O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)C(O)=O)OCCSSCCO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(O)=O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(O)=O)O)O)O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy disaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is also related to or classified as organic disulfide . It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)O)=C\CCCCCCCC</smiles> is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z-octadecenoyl)-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate .
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC=CC(=C2)C)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
The molecule <smiles>O=CCc1c[nH]cn1</smiles> is imidazole-4-acetaldehyde. It has the role of mouse metabolite. It has the role of human metabolite.  It is also related to or classified as alpha-CH2-containing aldehyde . It is also related to or classified as imidazolylacetaldehyde.
The molecule <smiles>CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has a role as a xenobiotic.
The molecule <smiles>O(C=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H]5OC[C@@]([C@@]5([H])O)(CO)O</smiles> is A viscumneoside that is homoeriodictyol in which the hydroxy groups at the 7 and 4' positions have been converted to the corresponding beta-D-glucopyranoside and beta-D-apiofuranoside derivatives, respectively. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has the role of plant metabolite. Its functional parent is beta-D-apiose. Its functional parent is homoeriodictyol.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as viscumneoside, flavanone glycoside.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trehalose in which both glucose residues have beta-configuration at the anomeric carbon. It is also related to or classified as beta-D-glucoside . It is also related to or classified as trehalose .
The molecule <smiles>Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12</smiles> is mitoxantrone dihydrochloride. It has the role of antineoplastic agent. It is also related to or classified as hydrochloride.
The molecule <smiles>CC1=NN2C(=C(SC2=N1)C(C3=CC(=C(C(=C3)OC)OC)OC)N4CCC(CC4)C(=O)OC)O</smiles> is 1-[(6-hydroxy-2-methyl-5-thiazolo[3,2-b][1,2,4]triazolyl)-(3,4,5-trimethoxyphenyl)methyl]-4-piperidinecarboxylic acid methyl ester.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetracosanol.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a kaempferol O-glucoside, a trihydroxyflavone and a trisaccharide derivative.
The molecule <smiles>[C@H]([C@H](C(=O)O)O)(C(=O)O)N</smiles> is a 3-hydroxy-L-aspartic acid. It is a conjugate acid of a (3R)-3-hydroxy-L-aspartate(1-) and a (3R)-3-hydroxy-L-aspartate(2-). It is an enantiomer of a (3S)-3-hydroxy-D-aspartic acid.
The molecule <smiles>C([C@H]([C@@H](C(=O)CO)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-xylulose 5-phosphate.
The molecule <smiles>O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is the glycosyloxyflavone resulting from the condensation of the hydroxy group at position 7 of luteolin with the 1 position of 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid. It is a conjugate acid of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)].     It is also related to or classified as glycosyloxyflavone . It is also related to or classified as luteolin O-glucuronoside, trihydroxyflavone, dicarboxylic acid, disaccharide derivative.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@H]4[C@@H]3O[C@](OC4)(C)C(=O)O)OCCCCCCSSCCCCCCO[C@H]5[C@@H]([C@H]([C@H]6O[C@](OC[C@H]6O5)(C)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)N)O)NC(C)=O)O[C@H]9[C@@H]([C@H]([C@@](O9)([C@@H](CO)O)[H])O)O)NC(=O)C)O)O)NC(=O)C)O[C@H]%10[C@@H]([C@H]([C@@](O%10)([C@@H](CO)O)[H])O)O</smiles> is an oligosaccharide derivative consisting of two [2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-[beta-D-galactofuranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy branched tetrasaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is also related to or classified as organic disulfide . It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl.Cl</smiles> is a hydrochloride salt that is obtained by reaction of buclizine with 2 equivalents of hydrogen chloride. It has a role as a central nervous system depressant, a local anaesthetic, a histamine antagonist, a cholinergic antagonist and an antiemetic. It contains a buclizine(2+).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-glucose and a N-acetyl-beta-D-galactosamine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=O)C(=N)C(=C1)C(=O)O</smiles> is a cyclohexadienecarboxylic acid having the C=C double bonds at the 1- and 3-positions, the carboxy group at the 1-position, an oxo group at the 5-position and an imino group at the 6-position. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate.
The molecule <smiles>C1=C(OC(=C1)C(=O)[O-])C(O)O</smiles> is a furancarboxylate that is the conjugate base of 5-(dihydroxymethyl)-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-(dihydroxymethyl)-2-furoic acid.
The molecule <smiles>CCC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C(=C3)OC)O)OC)S2</smiles> is 2-(4-ethylanilino)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-thiazolone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>COC(=O)C1=CC2=C(N1CC3=CC=C(C=C3)Cl)C=CC(=C2)S(=O)(=O)C</smiles> is an indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is an indolyl carboxylate ester, a sulfone, a member of monochlorobenzenes and a methyl ester.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CCCC(=O)O</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of N-glutaryl-L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a L-phenylalanine derivative.
The molecule <smiles>C1C(=O)NC2=CC=CC=C2N1C(=O)OCC3=CC=CC=C3</smiles> is 3-oxo-2,4-dihydroquinoxaline-1-carboxylic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-tyrosine substituted by nitro groups at positions 3 and 5. It is a non-proteinogenic L-alpha-amino acid, a C-nitro compound and a L-tyrosine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A triglyceride that is glycerol in which all three hydroxy groups have been formally esterified with stearic acid. It has the role of plant metabolite. It has the role of Caenorhabditis elegans metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as triacylglycerol 54:0 .
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-41657. 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)C(=O)C2=CC=CC(=C2N)CC(=O)[O-].[Na+]</smiles> is an organic sodium salt having amfenac(1-) as the counterion. It has a role as a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains an amfenac(1-).
The molecule <smiles>CC(=CC/C=C(/C)\\C=C)C</smiles> is a beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3Z-isomer). It has a role as a plant metabolite.
The molecule <smiles>OC1=C(Br)C2=C(C=C1Br)C1(OC(=O)C3=C1C(Cl)=C(Cl)C(Cl)=C3Cl)C1=CC(Br)=C(O)C(Br)=C1O2</smiles> is A xanthene dye that is  fluorescein in which the hydrogens at positions 2',4',5' and 7' are replaced by bromo groups, and the hydrogens at positions 4,5,6 and 7 are replaced by chloro groups. It is a red synthetic pigment which is widely used in colored cosmetics (e.g. lipsticks and blushers). It has the role of fluorescent dye. Its functional parent is fluorescein (lactone form).  It is also related to or classified as tetrachlorobenzene . It is also related to or classified as dibromobenzene . It is also related to or classified as gamma-lactone . It is also related to or classified as polyphenol, xanthene dye, oxaspiro compound, organic heteropentacyclic compound, 2-benzofurans.
The molecule <smiles>CCOP(=O)(OCC)OCC</smiles> is A trialkyl phosphate that is the triethy ester derivative of  phosphoric acid. Its functional parent is ethanol. It is also related to or classified as trialkyl phosphate.
The molecule <smiles>CCOc1ccc2nc(sc2c1)S(N)(=O)=O</smiles> is A sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor. It has the role of diuretic. It has the role of antiglaucoma drug. It is also related to or classified as sulfonamide . It is also related to or classified as aromatic ether, benzothiazoles.
The molecule <smiles>CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-]</smiles> is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug and an epitope. It is a member of imidazoles, a C-nitro compound, a secondary alcohol and an organochlorine compound.
The molecule <smiles>Cl.CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C</smiles> is A hydrochloride obtained by combining 4,4'-carbonimidoylbis(N,N-dimethylaniline) with one molar equivalent of hydrogen chloride. A fluorescent stain for demonstrating acid fast organisms in a method similar to the Ziehl Neelsen. It also can be used to make a fluorescent Schiff reagent. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 17beta-estradiol 17-glucosiduronic acid. It is a monocarboxylic acid anion, a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17beta-estradiol 17-glucosiduronic acid.
The molecule <smiles>CC1=CC=C(O1)C(=O)NC2=NC(=CS2)C3=CC=CC=N3</smiles> is 5-methyl-N-[4-(2-pyridinyl)-2-thiazolyl]-2-furancarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
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)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[(4,4,4-trifluoro-1-oxobutyl)amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(CNC1=CC=CC=C1)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a carboxylic ester that is a modified acyl glycerol with oleoyl and linolenoyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. It derives from an oleic acid, a PAP and an alpha-linolenic acid.
The molecule <smiles>C/1(=C\C2=CC=CC=C2)\O[C@@](CC3=CC=CC=C3)(OC1=O)C(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of phenguignardic acid, obtained from the derotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl) It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>C1=CC=C(C(=C1)C(=O)ON=C(C2=CC=C(C=C2)[N+](=O)[O-])N)Br</smiles> is 2-bromobenzoic acid [[amino-(4-nitrophenyl)methylidene]amino] ester. 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)C(C(C(=O)OC)O)C(=O)O</smiles> is a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It is a dicarboxylic acid monoester and a methyl ester. It derives from a succinic acid. It is a conjugate acid of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate.
The molecule <smiles>C(CO)[C@H](C(=O)O)N</smiles> is the D-enantiomer of homoserine. It is a homoserine and a D-alpha-amino acid. It is an enantiomer of a L-homoserine. It is a tautomer of a D-homoserine zwitterion.
The molecule <smiles>COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1</smiles> is A methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have R configuration.  It is the active enantiomer in the racemic drug methylphenidate. It has the role of adrenergic agent. It is also related to or classified as methyl phenyl(piperidin-2-yl)acetate .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane carrying 18 carbon atoms. It has a role as a bacterial metabolite and a plant metabolite.
The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](O)C2</smiles> is pseudotropine. It has the role of mouse metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>CC[NH+](CC)C(C)C(=O)C1=CC=CC=C1.[Cl-]</smiles> is the hydrochloride salt of diethylpropion. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It contains a diethylpropion.
The molecule <smiles>CN(C)c1ccc(cc1)C(=[NH2+])c1ccc(cc1)N(C)C</smiles> is auramine O(1+). It is a conjugate acid of auramine O free base. It is also related to or classified as iminium ion.
The molecule <smiles>C(CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is an O-acyl carbohydrate obtained by the formal condensation of the 20-carboxy group of 20-hydroxy-20-oxoleukotriene B4 with the anomeric hydroxy group of beta-D-glucuronic acid. It is a leukotriene, a glucosiduronic acid, a dicarboxylic acid and an O-acyl carbohydrate. It derives from a 20-hydroxy-20-oxoleukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)(2-).