mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1C(=CC=2[C@H](C(=O)O)NC(=O)[C@]3([C@](C4=CC=C(OC=5C(O)=C6OC=7C(Cl)=CC(C[C@]8([H])C(=O)N[C@@](C(N[C@](C(N[C@@]([H])(C(N3)=O)C=9C=C(C(=CC9)O)C2C1O)O)([H])C(=C6)C5)=O)([H])C%10=CC(=CC(=C%10)O)OC%11=CC(=CC=C%11O)C(N%12C=C(COCCOCCOCCOCCN%13C(=O)C(SCCCCCC)=C(SCCCCCC)C%13=O)N=N%12)C(=O)N8)=CC7)C(Cl)=C4)([H])O[C@@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%14NC(=O)C)[H])O</smiles> is (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[2-[2-[2-[2-[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent. It is also related to or classified as oligopeptide .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(C)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is the conjugate base of the alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group; major species at pH 7.3. It is also related to or classified as N-acetyl-D-glucosaminyl groups, organic anionic group.
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)F)[C@@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3R,9R,10S)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-). It derives from a N-hexadecanoylsphinganine.
The molecule <smiles>CC(C)(C)C1=NN=C(N(C1=O)N)SC</smiles> is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, tert-butyl group at position 6 and a methylsulfanyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a member of 1,2,4-triazines, an organic sulfide and a cyclic ketone.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#28. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC3=CC=CC=C3O2</smiles> is the simplest member of the class of depsidones comprising of a heterotricyclic system that is 11H-dibenzo[b,e][1,4]dioxepine substituted by an oxo group at position 11. It is a member of depsidones and an organic heterotricyclic compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> is a fatty amide, a member of catechols and a secondary carboxamide. It derives from a dopamine and an arachidonic acid.
The molecule <smiles>CCCCN(CCCC)CC(C1=CC(=CC\\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O</smiles> is a member of the class of fluorenes that is 9-(p-chlorobenzylidene)-9H-fluorene which is substitutec by chlorine at positions 2 and 7, and by a 2-(dibutylamino)-1-hydroxyethyl group at position 4. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a tertiary amine, a member of monochlorobenzenes, a secondary alcohol and a member of fluorenes.
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)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,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-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=O)C=C3C4=CC(O)=C(O)C=C4)C=C(OC)C2)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-xylosyl-(1->6)-glucoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of an alpha-D-glucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is D-galactopyranose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5R,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)CNC(=O)CN</smiles> is a tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has a role as a metabolite.
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC</smiles> is (S)-1,2-didecanoylglycerol. It is also related to or classified as 1,2-didecanoylglycerol . It is also related to or classified as 1,2-diacyl-sn-glycerol .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#28. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[Se]C[C@H](C(=O)[O-])N</smiles> is a D-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is a conjugate base of a Se-methyl-D-selenocysteine. It is an enantiomer of a Se-methyl-L-selenocysteinate.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O</smiles> is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-arabinopyranoside. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.
The molecule <smiles>C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O)OC</smiles> is a lignan that is 2,3-diemthylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a lignan.
The molecule <smiles>O([C@@H]1OC([C@@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4</smiles> is Leucopelargonidin 3-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC[C@H]1N[C@H]([C@H](O)[C@@H](O)[C@@H]1O)S(O)(=O)=O</smiles> is A hydroxypiperidine that is duvoglustat carrying a sulfo group at position 6beta. It is an alpha-glucosidase inhibitor and an activator of the human glucose sensor SGLT3. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. Its functional parent is duvoglustat. It is also related to or classified as organosulfonic acid . It is also related to or classified as hydroxypiperidine.
The molecule <smiles>C12=C(C(=C3C(=C1)OC(=CC3=O)C)O)C(=CC(=C2)O)O</smiles> is A member of the class of benzochromenones that is 4H-benzo[g]chromen-4-one carrying a methyl group at position 2 and a hydroxy group at positions 5, 6 and 8, respectively. It has the role of plant metabolite. It is a conjugate acid of norrubrofusarin(1-). It is also related to or classified as phenols . It is also related to or classified as heptaketide, naphtho-gamma-pyrone, benzochromenone.
The molecule <smiles>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl</smiles> is A non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine. Its functional parent is N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine. It is also related to or classified as dichlorobenzene . It is also related to or classified as methyl ester .  It is also related to or classified as alpha-amino acid ester . It is also related to or classified as quinolines, tertiary amino compound, non-proteinogenic amino acid derivative.
The molecule <smiles>OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O</smiles> is ethylenediaminetetraacetic acid. It has the role of copper chelator. It has the role of geroprotector. It has the role of calcium chelator. It has the role of antidote. It has the role of anticoagulant. It is a conjugate acid of EDTA(2-). It is also related to or classified as ethylenediamine derivative, tetracarboxylic acid, polyamino carboxylic acid.
The molecule <smiles>[H]OS(=O)(=O)SS([O-])(=O)=O</smiles> is trithionate(1-). It is a conjugate acid of trithionate(2-). It is also related to or classified as sulfur oxoanion.
The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylxylose consisting of a beta-D-glucopyranose residue and a D-xylopyranose residue joined in sequence by a (1->5) glycosidic bond. Its functional parent is D-xylofuranose. Its functional parent is beta-D-glucose. It is also related to or classified as glycosylxylose.
The molecule <smiles>C12=C(C(=C3C(=C1)OC(=CC3=O)C)[O-])C(=CC(O)=C2C=4C5=C(C(=C6C(=C5)OC(=CC6=O)C)[O-])C(=CC4O)O)O</smiles> is A phenolate anion that is the conjugate base of ustilaginoidin A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C1=C(C(=CC(=C1)[C@]2(OC[C@]3([C@@]2(CO[C@@]3(C4=CC=C(C(=C4)O)O)[H])[H])[H])[H])O)O</smiles> is A furofuran that is (+)-sesamin in which both of the methylene acetals groups have been hydrolysed to afford the corresponding bis-catechol. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It has the role of plant metabolite. Its functional parent is (+)-sesamin monocatechol. Its functional parent is (+)-sesamin. It is also related to or classified as lignan . It is also related to or classified as catechols . It is also related to or classified as furofuran.
The molecule <smiles>S([C@]12N(O[C@]3([C@H]1O)C(=O)C=CCC3)C(=O)[C@]4(OC=5C=CC=CC5[C@@H]4SC)N(C2=O)C)C</smiles> is Botryosulfuranol A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#26-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCOC(=O)C1=CC=CC=C1C(=O)OCCC</smiles> is a phthalate ester that is the dipropyl ester of benzene-1,2-dicarboxylic acid. It is a phthalate ester and a diester.
The molecule <smiles>CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C</smiles> is a trimeric cyclodepsipeptide composed from alternating methylphenylalanyl and hydroxyvaleryl residues. It has a role as a mycotoxin, an antibiotic insecticide, an apoptosis inhibitor, a fungal metabolite, an ionophore, an antifungal agent, a P450 inhibitor and an antineoplastic agent.
The molecule <smiles>CC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (4-methylphenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, a member of pyridines, a member of toluenes and a substituted aniline.
The molecule <smiles>N[C@@H](CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O</smiles> is A 4-(phosphonomethyl)phenylalanine that has L-configuration. It is also related to or classified as 4-(phosphonomethyl)phenylalanine . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>O(C1OC=C(C2C1C(C(O)C2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO</smiles> is 6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
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)CC3=CC=CC=N3</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-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>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> is dianion of lipid X arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as 2-N,3-O-bis[(3R)-3-hydroxyacyl]-alpha-D-glucosaminyl 1-phosphate(2-) . It is also related to or classified as 2,3-diacyl-alpha-D-glucosaminyl 1-phosphate . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[C@]12([C@@]([C@H](OC1)C3=CC4=C(C=C3)OCO4)(CO[C@@H]2C5=CC6=C(C=C5)OCO6)[H])[H]</smiles> is A lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 1,3-benzodioxole groups at positions 1 and 4 (the 1S,3aR,4S,6aR stereoisomer). Isolated from Cinnamomum camphora, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of neuroprotective agent. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as benzodioxoles, furofuran.
The molecule <smiles>[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O</smiles> is 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-). It is also related to or classified as 1-(phosphoribosyl)imidazolecarboxamide.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C</smiles> is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of arjunolic acid with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from an arjunolic acid. It derives from a hydride of an oleanane.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C/CCCCCCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (2E,11Z)-docosadi-2,11-enoyl-CoA(4-). Its functional parent is cetoleate. It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>O=C1NCC(=O)N2C1CCC2</smiles> is Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#26. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#27, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#27.
The molecule <smiles>CC(=CCC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)C</smiles> is an organophosphate oxoanion that is the trianion of neryl diphosphate, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a neryl diphosphate.
The molecule <smiles>CC[C@H](C)[C@H](CC1CC1C[C@H]([C@@H](CC)C(=O)[O-])O)OC</smiles> is the conjugate base of methoxymycolic acid type-1 (VI). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
The molecule <smiles>CCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-dehydroacyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of pent-2-enoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-dehydroacyl-CoA(4-) .
The molecule <smiles>CC(C[NH3+])C</smiles> is A primary aliphatic ammonium ion that is the conjugate acid of 2-methylpropanamine. It is a conjugate acid of 2-methylpropanamine. It is also related to or classified as primary aliphatic ammonium ion .
The molecule <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O</smiles> is 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate. It is a conjugate acid of 5-amino-1-(5-phosphonato-D-ribosyl)imidazolium-4-carboxylate(2-). It is also related to or classified as aminoimidazole, 1-(phosphoribosyl)imidazole, imidazole-4-carboxylic acid.
The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> is (1S)-1-acetoxy-luvungin A. It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as organic heterohexacyclic compound.
The molecule <smiles>Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OS(O)(=O)=O)c2=O</smiles> is A quercetin sulfate with a sulfo group at position 3. It is a conjugate acid of quercetin 3-sulfate(2-).  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as quercetin sulfate.
The molecule <smiles>C1=C2OCOC2=CC(=C1)[C@]3(OC[C@]4([C@@]3(CO[C@@]4(C5=CC=C(C(=C5)O)O)[H])[H])[H])[H]</smiles> is A catechol resulting from the hydrolysis of one of the two methylene acetal groups in (+)-sesamin. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. Its functional parent is (+)-sesamin. It is also related to or classified as lignan . It is also related to or classified as catechols . It is also related to or classified as benzodioxoles, furofuran.
The molecule <smiles>CCOC(=O)n1ccn(C)c1=S</smiles> is A member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has the role of prodrug. It has the role of antithyroid drug. It is also related to or classified as 1,3-dihydroimidazole-2-thiones . It is also related to or classified as carbamate ester.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#26. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC</smiles> is a phosphatidylcholine 26:0 in which the two acyl substituents at positions 1 and 2 are palmitoyl and decanoyl respectively. It is a phosphatidylcholine 26:0 and a decanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine.
The molecule <smiles>C=C1C=CC=C1</smiles> is an organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes.
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)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O)O</smiles> is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino heptasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>S(OC(CC(O)=O)C)(O)(=O)=O</smiles> is 3-Sulfooxybutanoic acid. It is also related to or classified as alkyl sulfate, fatty acid derivative.
The molecule <smiles>C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)O)[H])C(=O)O</smiles> is A member of the class of phenazines that is 1,4,5,5a,6,9-hexahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,5aS,6R-diastereomer). It has the role of bacterial metabolite. It is a conjugate acid of (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate. It is also related to or classified as amino dicarboxylic acid, phenazines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCC)C/C=C\C[C@H]1[C@@H](C/C=C\C/C=C\CCCC(O)=O)O1</smiles> is an 11,12-EET in which the epoxy moiety has 11R,12S-configuration. It has the role of rat metabolite. It is a conjugate acid of (11R,12S)-EET(1-). It is also related to or classified as 11,12-EET .
The molecule <smiles>[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> is the 5-formimidoyl derivative of tetrahydrofolic acid. It has the role of mouse metabolite. It is a conjugate acid of 5-formimidoyltetrahydrofolate(2-). It is also related to or classified as formimidoyltetrahydrofolic acid.
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)C3CCCCC3</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-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C(O)=O)C1CCCCC1</smiles> is A phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It has the role of prodrug. Its functional parent is fosinoprilat. It is a conjugate acid of fosinopril(1-). It is also related to or classified as phosphinic ester, L-proline derivative.