mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (+)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (-)-trans-epsilon-viniferin.
The molecule <smiles>O=C1C2=C(C(O)=CC(=C2)OC)[C@H](O)[C@@H]3[C@@H]1C[C@](OC)(C)OC3</smiles> is Biatriosporin H. 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)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10R)-16-(benzenesulfonamido)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C2(CN1CCC(F)(F)F)[C@@H]([C@H](N2S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-3-phenyl-1-(phenylmethyl)sulfonyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC1=CC=C(S1)C(=O)C2=CC=CC=C2</smiles> is a thiophene substituted at C-2 by benzoyl and at C-4 by an ethyl group. It has a role as an epitope and a photosensitizing agent. It is a member of thiophenes and an aromatic ketone.
The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/[C@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an peptide anion obtained by deprotonation of the carboxylic acid groups and protonation of the amino group of 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid; major species at pH 7.3. It is a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of an 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid.
The molecule <smiles>CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12</smiles> is A thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has the role of mutagen. It has the role of antineoplastic agent. It has the role of schistosomicide drug. It has the role of photosensitizing agent. It has the role of prodrug. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of adjuvant. It is also related to or classified as thioxanthenes.
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]2C(=O)[O-])O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)[O-])O)O)O)O)O</smiles> is a polyanionic polymer obtained by deprotonation of the carboxy groups of alpha-D-galacturonosyl-[(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n; major species at pH 7.3. It is a carbohydrate acid anion and a polyanionic polymer.
The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O</smiles> is conjugate base of 15-dehydro-prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a 15-dehydro-prostaglandin E1.
The molecule <smiles>COC(=O)c1cc(OC)c(O)c(OC)c1</smiles> is A benzoate ester obtained by the formal condensation of carboxy group of  syringic acid with methanol. It has the role of plant metabolite. Its functional parent is syringic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester, dimethoxybenzene.
The molecule <smiles>C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is the conjugate base of S-formylglutathione having anionic carboxy groups and a protonated primary amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-formylglutathione.
The molecule <smiles>[H]C(=O)C1C(=O)Cc2ccccc12</smiles> is 1-formylindan-2-one. Its functional parent is indan-2-one. It is also related to or classified as formylindanone.
The molecule <smiles>C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])N)[O-])[O-])/CCO.[Fe+3]</smiles> is an Fe(III)-complexed hydroxamate siderophore with formula C33H51FeN6O12 that is secreted by several fungi and bacteria. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen B(3-).
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC2=CC=C(C=C2)C3=CC=CC=C3)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-([1,1'-biphenyl]-4-yl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@H]1CO[C@@](C3)(OC)C</smiles> is Biatriosporin G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)O</smiles> is a dicarboxylic acid. It is a conjugate acid of a diphenate(1-). It derives from a hydride of a biphenyl.
The molecule <smiles>C1C[NH2+][C@@H]([C@@H]1O)C(=O)[O-]</smiles> is the zwitterion formed from cis-3-hydroxy-L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is a tautomer of a cis-3-hydroxy-L-proline.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC</smiles> is an N-acylsphingosine in which the ceramide N-acyl group is specified as octanoyl. Its functional parent is octanoic acid. It is also related to or classified as N-acylsphingosine .
The molecule <smiles>Oc1ccc(CCc2cc(O)cc(O)c2)cc1</smiles> is A stilbenol that is 1,1'-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4'. It has the role of xenobiotic metabolite. It has the role of plant metabolite. It is also related to or classified as stilbenol .
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)C)OC(=O)C</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide and an acetate ester.
The molecule <smiles>COC1=C(O)C=CC(\C=C\C2=CC(\C=C\C(O)=O)=CC(OC)=C2O)=C1</smiles> is A hydroxycinnamic acid that is (2E)-3-phenylprop-2-enoic acid in which the hydrogens at positions 3, 4 and 5 are replaced by 2-(4-hydroxy-3-methoxyphenyl)ethenyl, hydroxy and methoxy groups, respectively. It is a natural product found in maize bran which exhibits antifungal activities against several fungal and oomycete pathogens including Sclerotinia sclerotiorum, Alternaria solani, and Phytophthora sojae. It inhibits beta-1,3-glucan synthesis in cells walls resulting in rapid cell lysis. It has the role of antifungal agent. It has the role of plant metabolite. It is also related to or classified as hydroxycinnamic acid, monomethoxybenzene, polyphenol, stilbenoid, methoxycinnamic acid.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-41741. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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 to its alpha-D-xylopyranoside. The disaccharide unit of xyloglucan in plant cell-walls. It has a role as a plant metabolite. It is a glycoside and a glycosylglucose. It derives from an alpha-D-xylose and a beta-D-glucose.
The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O</smiles> is (2S)-4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is the citrate salt of alverine, resulting from the reaction of equimolar amounts of alvarine and citric acid. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used in the treatment of irritable bowel syndrome. It has a role as a cholinergic antagonist and an antispasmodic drug. It is a citrate salt and an organoammonium salt. It contains an alverine(1+).
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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of 5(S),15(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),15(R)-DiHETE.
The molecule <smiles>C1(C(NC(C1=O)=O)CC=2C=CC(=CC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C</smiles> is published in DOI:10.1039/d0sc01172j. It is also related to or classified as phenols . It is also related to or classified as pyrrolidin-2-ones .
The molecule <smiles>CC(=O)C(=O)C</smiles> is an alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite.
The molecule <smiles>CC(C)[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-valine and glycine residues. It has a role as a metabolite. It derives from a L-valine and a glycine. It is a tautomer of a Val-Gly zwitterion.
The molecule <smiles>O=C1O[C@H](OC)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CC[C@H]4O)C)C)=O</smiles> is Oidiolactone J. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCC(=O)CC(=O)C1=CC=CC=C1N</smiles> is an aromatic ketone that is 1-(2-aminophenyl)decane carrying two oxo substituents at positions 1 and 3. It is a beta-diketone, an aromatic ketone and a substituted aniline.
The molecule <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5O)OP([O-])(=O)OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic A(2'-5')pA(3'-5')pA(3'-5')p; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCOC(=O)C1(CC[NH+](CC1)C)C2=CC=CC=C2</smiles> is an ammonium ion derivative that is the conjugate acid of pethidine, obtained from the protonation of the piperidine moiety. It is the major microspecies at pH 7.3. It is a conjugate acid of a pethidine.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=C(NC2=O)N.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of GMP. It has a role as a flavouring agent. It contains a guanosine 5'-monophosphate(2-).
The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-41766. 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@@H]([C@@H](C(=O)O)O)O)O)O</smiles> is a ribonic acid having L-configuration. It has a role as a bacterial metabolite. It is an enantiomer of a D-ribonic acid.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4CC4</smiles> is [(8S,9S,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCC/C=C\\C(=O)N1CCCC1</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the amino group of pyrrolidine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a pyrrolidine.
The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C</smiles> is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of cholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a cholic acid. It is a conjugate acid of a cholic acid 24-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxoicosanoyl-CoA: major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoicosanoyl-CoA.
The molecule <smiles>CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C</smiles> is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has a role as a metabolite. It is a member of phenols, a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@@H]4[C@](O4)(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\\C)C)O</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid, an epoxide, a benzoate ester and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CC1(C)C(CC2=CC=C(O)C=C2)NC(O)=C1O</smiles> is A member of the class of pyrrolines that is  2-pyrroline in which the hydrogens at positions 2,3,4,4, and 5 are replaced by hydroxy, hydroxy, methyl, methyl, and (4-hydroxyphenyl)methyl groups, respectively. It results from the reduction of premycofactocin by oxidoreductases. It has the role of bacterial metabolite. Its functional parent is premycofactocin. It is also related to or classified as pyrroline . It is also related to or classified as phenols . It is also related to or classified as organic hydroxy compound.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and beta-D-glucose as the glycosyl component. It has a role as a human metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl beta-D-glucosyl phosphate(1-).
The molecule <smiles>O=C1C=C[C@@]2(C(=O)O[C@H]3[C@@H]2[C@]1([C@]4(O)C(=C3)COC(C4)=O)C)C</smiles> is Asperolide D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO</smiles> is LSM-41776. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (6R,7R,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)CCC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O</smiles> is Epicoccin M. 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]([C@@H](/C=C/C=C/C=C/C=C/C=C/C=C/CC(C(C)C(=O)C[C@@H](C[C@@H](/C=C/C[C@@H](C[C@H](C[C@@H](/C=C/C[C@H](C[C@@H](/C=C/C[C@H](C[C@H](CCCN)O)O)O)O)O)O)O)O)O)O)O)[C@H](C(C)/C=C/CC/C=C/C=C/C=C(\\C)/C(=O)O)O</smiles> is a polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has a role as a metabolite and an antifungal agent. It is an amino acid, a polyene antibiotic and a primary amino compound.
The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)CO</smiles> is 1-deoxy-D-xylulose. It has the role of Escherichia coli metabolite. Its functional parent is D-xylulose. It is also related to or classified as deoxypentose .
The molecule <smiles>C1=C(C(=C(C(=C1Cl)O)Cl)Cl)O</smiles> is a member of the class of chlorohydroquinones that is hydroquinone in which three of the four hydrogens attached to the benzene ring have been replaced by chlorines. It is a conjugate acid of a 2,3,6-trichloro-4-hydroxyphenolate.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-41779. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3</smiles> is 1-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-cyclopentyl-1-ethylurea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=C(C=CC(=C1)S(=O)(=O)[O-])O</smiles> is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-methoxybenzene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-methoxybenzene-1-sulfonic acid.
The molecule <smiles>OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A D-tagatofuranose 6-phosphate with a beta-configuration at the anomeric position. It is also related to or classified as D-tagatofuranose 6-phosphate .
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)N2C=NC(=C2N)C#N</smiles> is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group. It is an aminoimidazole, a member of benzoic acids, a nitrile and a primary amino compound.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> is 5beta-pregnane-3beta,20alpha-diol. Its functional parent is 3beta-hydroxy-5beta-pregnan-20-one. It is also related to or classified as corticosteroid hormone.
The molecule <smiles>CC#CCCCCCCC#CC</smiles> is an alkadiyne that isdodecane which has been which has been formally dehydrogenated to introduce triple bonds at the 2-3 and 10-11 positions.
The molecule <smiles>CC(C)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO</smiles> is a germacrane sesquiterpenoid laactone obtained by formal condensation of the carboxy group of isobutyric acid with the secondary hydroxy group of trihydroxygermaeranolide. It has a role as a protein synthesis inhibitor, an antineoplastic agent and a plant metabolite. It is a sesquiterpene lactone, an olefinic compound, a primary alcohol, a diol and a germacrane sesquiterpenoid.
The molecule <smiles>C1COCCN1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5</smiles> is 1-[(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[N+](=O)([O-])[O-].[K+]</smiles> is the inorganic nitrate salt of potassium. It has a role as a fertilizer. It is a potassium salt and an inorganic nitrate salt.
The molecule <smiles>[32Si]</smiles> is the radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years.
The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> is A dTDP-sugar having 4-dehydro-beta-L-rhamnose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It is a conjugate acid of dTDP-4-dehydro-beta-L-rhamnose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>O.O.O.O.O.O.O.O[As](=O)([O-])[O-].[Na+].[Na+]</smiles> is a hydrate that is the heptahydrate form of disodium hydrogen arsenate. It has a role as a poison. It contains a disodium hydrogenarsenate.
The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Br</smiles> is an indolyl carbohydrate that is the alpha-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, an alpha-D-glucosiduronic acid and a monosaccharide derivative. It derives from an indoxyl.
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-41754. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-41785. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)([C@@H](C)O)O)[NH3+])O</smiles> is an anthracyline cation that is the conjugate acid of (13R)-13-dihydrocarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3 It is a conjugate acid of a (13R)-13-dihydrocarminomycin.
The molecule <smiles>C[C@H]1[C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]1O)OC)OC)OC)OC)OCO3)OC(=O)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a secondary alcohol, an acetate ester, a lignan, an organic heterotetracyclic compound and an oxacycle.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1\C[C@@H](O)CC[C@@H]1C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is A hydroxy seco-steroid that is 9,10-secoergosta-5,7,22-triene substituted by a hydroxy group at position 3. A synthetic analogue of vitamin D that acts a bone density conservation agent. It has the role of bone density conservation agent. It is also related to or classified as vitamin D, seco-ergostane, hydroxy seco-steroid.
The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8R,9R,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.