anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3 CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3 is (2R,3R)-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule COC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O is inosine carrying a methyl substituent on the oxygen at position 6 on the hypoxanthine ring. It has a role as a metabolite. It derives from an inosine.
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C is the (1R,2R,3R)-diastereomer of prephytoene diphosphate. It is a conjugate acid of a (1R,2R,3R)-prephytoene diphosphate(3-). It is an enantiomer of a (1S,2S,3S)-prephytoene diphosphate.
The molecule C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O is A tetrapeptide comprising L-alanyl, gamma-D-glutamyl, meso-diaminopimelyl and L-alanine units in a linear sequence. It is a conjugate acid of L-Ala-gamma-D-Glu-meso-Dap-D-Ala(1-) . It is also related to or classified as tetrapeptide  .
The molecule O([C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO O([C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO is an alpha-D-galactoside that is 1D-chiro-inositol having an alpha-D-galactosyl residue attached at position 2 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is 1D-chiro-inositol . It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as monosaccharide derivative .
The molecule C(CNC(=S)[S-])NC(=S)[S-] is a member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of ethylenebis(dithiocarbamic acid). The major species at pH 7.3. It is a conjugate base of an ethylenebis(dithiocarbamic acid).
The molecule OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O is A D-sorbofuranose with a beta-configuration at the anomeric center. It is also related to or classified as D-sorbofuranose  .
The molecule ClC1=CC=2C(=NC(C=3SC=C(N3)C=4N(C(=C([S@@](=O)C)C(C4OC)=O)C(=O)NCCO)C)=CC2)C=C1 ClC1=CC=2C(=NC(C=3SC=C(N3)C=4N(C(=C([S@@](=O)C)C(C4OC)=O)C(=O)NCCO)C)=CC2)C=C1 is Lodopyridone C.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .
The molecule C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1 is a spirostanyl glycoside that is smilagenin attached to a O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an organic heterohexacyclic compound, an oxaspiro compound, a spirostanyl glycoside and a trisaccharide derivative. It derives from a (25R)-5beta-spirostan-3beta-ol.
The molecule COC1=CC(NC2=C3N=CNC3=NC(F)=N2)=CC=C1 COC1=CC(NC2=C3N=CNC3=NC(F)=N2)=CC=C1 is A member of the class of 6-aminopurines that is 9H-purine substituted by fluoro and (3-methoxyphenyl)amino groups at positions 2 and 6, respectively. It is a plant growth regulator developed by Syngenta crop protection AG and an inhibitor of cytokinin oxidase/dehydrogenase 2. It has the role of cytokinin . It has the role of plant growth regulator . It is also related to or classified as 6-aminopurines  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as monomethoxybenzene .
The molecule CC(C)N(C1=CC=C(C=C1)F)C(=O)C(=O)O is a monocarboxylic acid that is oxoacetic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide flufenacet. It is an aromatic amide, a member of monofluorobenzenes and a monocarboxylic acid.
The molecule C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3] is a gadolinium coordination entity consisting of DOTA in which the four amino groups are bound to a central gadolinium atom. It is used (as its meglumine salt) in magnetic resonance imaging (MRI) in brain (intracranial), spine and associated tissues of patients ages 2 years and older, to detect and visualise areas with disruption of the blood brain barrier and/or abnormal vascularity of the central nervous system. It has a role as a MRI contrast agent. It is a conjugate acid of a gadoterate.
The molecule C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)C is an extended flavonoid that is 4H,8H-pyrano[2,3-f]chromen-4-one substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy group at position 5 and geminal methyl groups at position 8. It is isolated from the roots of Artocarpus chama and exhibits cytotoxicity against a panel of human tumour cell lines like breast adenocarcinoma, ovarian carcinoma, ileocecal carcinoma and melanoma. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, an extended flavonoid and a pyranochromane.
The molecule CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)[O-])NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CC(=O)[O-])[NH3+] is an amino acid zwitterion that is the dizwitterionic form of Ile(5)-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It has a role as a human metabolite. It is a tautomer of an Ile(5)-angiotensin II.
The molecule CCCCCCCCCC\C=C/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 CCCCCCCCCC\C=C/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 is A tetradecenoyl-CoA having cis-tetradec-3-enoyl as the S-acyl group. Its functional parent is coenzyme A . It is a conjugate acid of cis-tetradec-3-enoyl-CoA(4-) .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as tetradecenoyl-CoA .
The molecule C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@H](C)CO C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@H](C)CO is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3 CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3 is LSM-38786. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.
The molecule C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC(=O)[C@@H]2C6=CC7=C(C=C6)C=CN=C7)O5)N(C)C)O)O is a member of the class of cortistatins that is cortistatin A in which the hydrogens at position 16 have been replaced by an oxo group. It is a member of cortistatins, a diol, a cyclic ketone and a secondary alcohol. It derives from a cortistatin B.
The molecule C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl.Cl is the hydrochloride salt of apraclonidine. It has a role as an alpha-adrenergic agonist and an antiglaucoma drug. It contains an apraclonidine.
The molecule CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C)O is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat. It has a role as a plant metabolite. It is a tocotrienol and a vitamin E.
The molecule CC[C@H](C)/C=C(\\C)/C=C/C1=CC2=C(C(=O)[C@]([C@H](C2=CO1)CC(=O)C)(C)O)Cl is an azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a chloro group at position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3, a hydroxy group at position 7, a methyl group at position 7 and a 2-oxopropyl group at position 8. Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, an enone, a methyl ketone, an organochlorine compound and a tertiary alpha-hydroxy ketone.
The molecule N[C@@H](COP(O)(=O)OCC(O)CO)C(O)=O N[C@@H](COP(O)(=O)OCC(O)CO)C(O)=O is A L-serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function. It is a conjugate acid of glycerol 1-phosphoserine(1-) . It is also related to or classified as glycerol 1-phosphodiester  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-serine derivative .
The molecule CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule [C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O [C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O is octaanion of 1D-myo-inositol 1,2,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. Major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .
The molecule 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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O is a derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavone and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-alpha-L-rhamnoside(1-).
The molecule 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)C)[C@@H](C)CO)C)CNC 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)C)[C@@H](C)CO)C)CNC is N-[(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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C=C(C=C1)C=C)C is a member of the class of styrenes that is 1,2-dimethylbenzene substituted by a vinyl group at position 4. It has a role as a plant metabolite and a volatile oil component.
The molecule C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO is N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 as well as a hydroxy group at position 9. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a member of beta-carbolines, a secondary amino compound, a tertiary amino compound and a member of phenols. It derives from a tubulosan.
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)O is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two identical branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked in a (2->3), (1->4) and (1->2) sequence. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule C[C@@H](O)[C@@H](O)[C@@H](O)C=O C[C@@H](O)[C@@H](O)[C@@H](O)C=O is A deoxypentose that is aldehydo-D-ribose in which the hydroxy group at position 5 is substituted by a hydrogen. Its functional parent is D-ribose . It is also related to or classified as deoxypentose  .
The molecule CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1C(=O)[C@@H]([C@H](O1)CO)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose.
The molecule CC(=CC(=O)OCC1=CC(=O)OC2=CC(=C(C=C12)OC)OC)C is a member of the class of coumarins that consists of coumarin substituted by a senecioyloxymethyl group at position 4 and methoxy groups at positions 6 and 7. Isolated from Crinum latifolium, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is a member of coumarins, an enoate ester and an aromatic ether. It derives from a 3-methylbut-2-enoic acid.
The molecule CC/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCCCCC(=O)O is a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialized proresolving mediators It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoate.
The molecule C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O is 8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of an (8S)-cinchonan.
The molecule C1CSS[C@@H]1CCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of GMP with the carboxyl group of lipoic acid. It has a role as a mammalian metabolite. It is an acyclic mixed acid anhydride, a purine ribonucleoside 5'-monophosphate and a member of dithiolanes. It derives from a (R)-lipoic acid and a guanosine 5'-monophosphate. It is a conjugate acid of a (R)-lipoyl-GMP(1-).
The molecule OC1OC(=CC(=C1)C(O)=O)C(O)=O OC1OC(=CC(=C1)C(O)=O)C(O)=O is A dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a conjugate acid of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-) .   It is also related to or classified as lactol  . It is also related to or classified as pyrans , dicarboxylic acid .
The molecule C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO is N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCN(CC)C(=O)/C(=C(\\C)/OP(=O)(OC)OC)/Cl is a trialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N,N-diethyl-3-hydroxybut-2-enamide.
The molecule C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C is LSM-38788. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule OC(=O)[C@@](N)(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])[2H] OC(=O)[C@@](N)(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])[2H] is L-valine-d8. It is also related to or classified as L-valine  . It is also related to or classified as deuterated compound .
The molecule CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Br-] is a pyridinium salt that is 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium having bromide as the counterion. It is a pyridinium salt and an organic bromide salt. It contains a pyrithiamine.
The molecule C(C(=O)[O-])(NC(=O)N)NC(=O)N is a monocarboxylic acid anion that is the conjugate base of allantoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a member of ureas and a monocarboxylic acid anion. It is a conjugate base of an allantoic acid.
The molecule CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F is ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate. It is also related to or classified as ethyl ester  . It is also related to or classified as aromatic ether , biphenylyl carboxylate ester , benzyl ether , (trifluoromethyl)benzenes .
The molecule C[C@H](CCC[C@H](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([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has S configuration. It has a role as a human metabolite. It is a conjugate acid of a (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).
The molecule OC[C@@H](O)[C@@H](O[C@H]1O[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]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O OC[C@@H](O)[C@@H](O[C@H]1O[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]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O is A maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It is also related to or classified as maltoheptaose heptasaccharide .
The molecule OC1=C2C(=O)[C@]3(C(OC)=CC(=O)C=C3C)OC2=C(C(=C1)OC)Cl OC1=C2C(=O)[C@]3(C(OC)=CC(=O)C=C3C)OC2=C(C(=C1)OC)Cl is major microspecies at pH 7.3. It is also related to or classified as organic molecular entity .
The molecule C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)O is dianion of UDP-N-acetyl-6-deoxy-beta-L-talosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-talose.
The molecule O(C1C(C2C(C3=C(C4(C(C(CC4)C(CCC=C(C)C)C(OC5OC(C(O)C(O)C5O)CO)=O)(CC3)C)C)CC2)(CC1)C)(C)C)C(=O)C O(C1C(C2C(C3=C(C4(C(C(CC4)C(CCC=C(C)C)C(OC5OC(C(O)C(O)C5O)CO)=O)(CC3)C)C)CC2)(CC1)C)(C)C)C(=O)C is Tsugaric acid A 21-glucosyl ester. It is also related to or classified as triterpenoid  .
The molecule [C@]1([C@@](C(OC1)=O)([C@@H](CCCCC(CC)C)O)[H])(CO)[H] [C@]1([C@@](C(OC1)=O)([C@@H](CCCCC(CC)C)O)[H])(CO)[H] is SCB3. It is also related to or classified as primary alcohol  . It is also related to or classified as butan-4-olide .
The molecule C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)OC)OC2=O)O is a gibberellin ester that is the methyl ester of gibberellin A4. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A4.
The molecule C1=CC=C(C=C1)CCCC(=O)O is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It derives from a butyric acid. It is a conjugate acid of a 4-phenylbutyrate.
The molecule C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate and a glutathione conjugate. It is a conjugate acid of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate(1-).
The molecule OC[C@@H](O)[C@@H](O[C@H]1O[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O OC[C@@H](O)[C@@H](O[C@H]1O[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O is A maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It is also related to or classified as maltopentaose pentasaccharide .
The molecule CC(=O)CC(=O)CC(=O)[O-] is the conjugate base of triacetic acid; major species at pH 7.3. It is a conjugate base of a triacetic acid.