mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(O)=O)C)C(F)(F)F</smiles> is A 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the active enantiomer of the herbicide fluazifop and is the major metabolite of fluazifop-P-butyl. It has the role of agrochemical. It has the role of phenoxy herbicide. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is also related to or classified as 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid .
The molecule <smiles>CCC1=CN(CC=C1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC</smiles> is a member of the class of indoles that is methyl 2-(1H-indol-2-yl)prop-2-enoate in which the indole moiety has been substituted at position 3 by a 2-(5-ethylpyridin-1(2H)-yl)ethyl group. An intermediate in the biosynthesis of aspidosperma and iboga alkaloids. It is a terpenoid indole alkaloid, a methyl ester, a dihydropyridine, a member of indoles, an alkaloid ester and an enamine. It is a conjugate base of a dehydrosecodine(1+).
The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO</smiles> is a member of the class of 1,4-benzoquinones which is substituted by methoxy groups at positions 2 and 3, by a methyl group at positions 5, and by a 10-hydroxydecyl group at positions 6. Initially developed for the treatment of Alzheimer's disease, benefits were modest; it was subsequently found to be of benefit for the symptomatic treatment of Friedreich's ataxia. It has a role as an antioxidant. It is a primary alcohol and a member of 1,4-benzoquinones.
The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of (6E,8Z,11Z)-5-oxoicosatrienoic acid (5-oxo-ETrE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6E,8Z,11Z)-5-oxoicosatrienoic acid.
The molecule <smiles>CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)(C)CCC(=O)OC)C(C)(C)O</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a diol, a triterpenoid and a methyl ester.
The molecule <smiles>Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O</smiles> is the dianion of Alexa Fluor 488 para-isomer. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as xanthene dye.
The molecule <smiles>CCCCCCCCCCC/C=C/C(=O)O</smiles> is a tetradecenoic acid having its double bond in the 2-position. It is a tetradecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CC/C=C(\\C)/CC/C=C(\\C)/CC[C@H](C(C)(C)O)O)(CCC(=O)C2(C)C)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a diol and a member of hexahydronaphthalenes.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCCC(CO)O)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dUMP.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C=C(C=C4)O</smiles> is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a xenobiotic metabolite.
The molecule <smiles>C12=C(C[C@]3(C(C(O)=C(C([C@]3(C1=O)O)=O)C(N)=O)=O)[H])C(=C4C=CC=C(C4=C2O)O)C</smiles> is A member of the class of tetracyclines that is anhydrotetracycline in which the dimethylamino group at position 4 has been replaced by a keto group. It has the role of bacterial metabolite. Its functional parent is anhydrotetracycline. It is a conjugate acid of 4-de(dimethylamino)-4-oxoanhydrotetracycline(1-). It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as tetracyclines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
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(=O)C4=CC=C(C=C4)Br)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 4-bromobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. Its functional parent is 4-bromobenzoate. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-oxolithocholic acid.
The molecule <smiles>CCC(C(C(=O)O)N)O</smiles> is a non-proteinogenic amino-acid derivative that is norvaline (2-aminopentanoic acid) in which a hydrogen at position 3 is replaced by a hydroxy group. It is a non-proteinogenic amino acid derivative and a non-proteinogenic alpha-amino acid. It derives from a 2-aminopentanoic acid.
The molecule <smiles>C[C@]12CCC3C(C1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid glucosiduronic acid that is (8xi,9xi,14xi)-androst-4-en-3-one carrying a glucosiduronic acid residue at position 17beta. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 3-oxo steroid and an enone.
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]([C@@H]([C@H](O[C@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](OC5O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a mannopentaose comprising alpha-D-mannopyranose, beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose resideus joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-Manp.
The molecule <smiles>CC(=O)Nc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1</smiles> is A beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen). It has the role of drug metabolite. Its functional parent is beta-D-glucuronic acid. Its functional parent is paracetamol. It is a conjugate acid of acetaminophen O-beta-D-glucosiduronate. It is also related to or classified as beta-D-glucosiduronic acid.
The molecule <smiles>CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(C[NH2+]C)O)OC(=O)C(C)(C)C</smiles> is an ammonium ion resulting from the protonation of the amino group of dipivefrin. It is a conjugate acid of a dipivefrin.
The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)C(=O)O</smiles> is a C20-gibberellin that consists of a tetracyclic skeleton bearing two carboxy and a formyl group. It has a role as a plant metabolite. It is a dicarboxylic acid, an aldehyde and a C20-gibberellin. It is a conjugate acid of a gibberellin A24(2-).
The molecule <smiles>Br/C(/CC/C=C\CCCCCCCCCCCC)=C/CCCC(O)=O</smiles> is 6-bromo-docosa-5E,9Z-dienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[N+]1(CCC[C@@H]1C(=O)[O-])C</smiles> is an amino acid betaine that is D-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It derives from a D-prolinium. It is an enantiomer of a L-proline betaine.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#12, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#12.
The molecule <smiles>CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC</smiles> is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphorothioyl)thio group. It is a diester, an ethyl ester and an organic thiophosphate.
The molecule <smiles>C1=C(C=C(C(=C1Cl)[O-])Cl)Cl</smiles> is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group of 2,4,6-trichlorophenol. It is a conjugate base of a 2,4,6-trichlorophenol.
The molecule <smiles>C12=C(C[C@]3(C(C([O-])=C(C([C@]3(C1=O)O)=O)C(N)=O)=O)[H])C(=C4C=CC=C(C4=C2O)O)C</smiles> is an organic anion that is the conjugate base of 4-dedimethylamino-4-oxoanhydrotetracycline, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN=C2NC3(C(=O)OO3)CC4=CC=C(C=C4)O)C5=CC=C(C=C5)O</smiles> is a member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Oplophorus luciferin. It has a role as a member of oxidized luciferins. It is an aromatic amine, an organic peroxide, a polyphenol, an oxacycle, a member of pyrazines and a secondary amino compound. It derives from an Oplophorus luciferin.
The molecule <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(O)=O)C)C(F)(F)F</smiles> is A monocarboxylic acid that is propanoic acid substituted by a 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy group at position 2.    It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid, pyridines, aromatic ether.
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinofuranosyl-beta-D-glucopyranoside. It has a role as a plant metabolite, a human xenobiotic metabolite and an antineoplastic agent. It is a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)O)CO)O)NC(=O)C)CO)O)O</smiles> is a linear amino trisaccharide consisting of two alpha-(1->3)-linked N-acetyl-galactosamine units, which are in turn linked beta-(1->3) to an alpha-galactose unit at the reducing end. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N</smiles> is an aminoacridine that is acridine in which the hydrogen at position 9 is replaced by an amino group. A fluorescent dyd and topical antiseptic agent, it is used (usually as the hydrochloride salt) in eye drops for the treatment of superficial eye infections. It has a role as an antiinfective agent, an antiseptic drug, a fluorescent dye, a MALDI matrix material, an acid-base indicator and a mutagen. It is a member of aminoacridines and a primary amino compound. It is a conjugate base of a 9-aminoacridine(1+).
The molecule <smiles>C(C(C[NH3+])O)C(=O)[O-]</smiles> is zwitterionic form of gamma-amino-beta-hydroxybutyric acid having an anionic carboxy group and a protonated amino group. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybutyric acid.
The molecule <smiles>CC[NH+](CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl</smiles> is an ammonium ion obtained by protonation of the tertiary amino group of metoclopramide. It is a conjugate base of a metoclopramide(2+). It is a conjugate acid of a metoclopramide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a CDP-1,2-dioleoyl-sn-glycerol(2-).
The molecule <smiles>O[P+](=O)O[P+](=O)[O-]</smiles> is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in diphosphoniic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a diphosphonic acid. It is a conjugate acid of a diphosphonate(2-).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O</smiles> is an estradiol that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17 (the 17alpha stereoisomer). It is a 17alpha-hydroxy steroid, a 3-hydroxy steroid and an estradiol.
The molecule <smiles>C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C=C[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. Its functional parent is 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a conjugate acid of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxytriacontanoic acid [(R)-3-hydroxymelissic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a triacontanoic acid. It is a conjugate acid of a (R)-3-hydroxytriacontanoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 36:5 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
The molecule <smiles>C1=CC2=C(C=C1Cl)C3=C(C=CC(=C3O2)Cl)O</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 1 and chloro groups at positions 4 and 8 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
The molecule <smiles>Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O</smiles> is the dianion of Alexa Fluor 488 meta-isomer. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as xanthene dye.
The molecule <smiles>CC/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17S-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, an estrogen receptor agonist, an anti-obesity agent and a rat metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D2(1-).
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)([O-])[O-])O)C)O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of cortisol phosphate. It contains a cortisol phosphate(2-).
The molecule <smiles>O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCC/C=C\C/C=C\C/C=C\CCCCC</smiles> is Dihomo-gamma-linolenoyl dopamine. Its functional parent is dopamine. It is also related to or classified as carboxamide .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O</smiles> is a leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid. It has a role as a mouse metabolite. It is a leukotriene, an oxylipin, an epoxy fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene A4(1-).
The molecule <smiles>C1CSCC([NH2+]1)C(=O)[O-]</smiles> is zwitterionic form of thiomorpholine-3-carboxylic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid.
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(=O)C4=CC=C(C=C4)F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of 4-fluorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is 4-fluorobenzoate. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C1=CC(=CC(=C1)C(=O)[O-])C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is a 5-oxo monocarboxylic acid anion that is the conjugate base of aminodeoxyfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an aminodeoxyfutalosine.
The molecule <smiles>C(C(CS)O)O</smiles> is a thiol that is glycerol in which one of the primary hydroxy groups is replaced by a thiol group. It has a role as a vulnerary and a reducing agent. It is a thiol and a member of propane-1,2-diols.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 36:2 in which the acyl groups positions 1 and 2 are specified as octadecanoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and an octadecanoic acid.
The molecule <smiles>CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl</smiles> is a 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions. It has a role as an anxiolytic drug, a muscle relaxant and an antipsychotic agent. It is a 1,3-thiazine, a lactam, a sulfone and a member of monochlorobenzenes.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@@H]([C@H](CCCC(=O)O)O)O)O</smiles> is a C20 hydroxy fatty acid having (5S)-, (6S)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine O-44:4 in which the alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (8Z,11Z,14Z,17Z)-icosatetraenoyl respectively. It is a phosphatidylcholine O-44:4 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a member of indoles, a glutathione conjugate and a N-hydroxyimidothioate. It is a conjugate acid of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-).
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1(C5=C([C@@H](C4)OC)C(=O)O[C@H]5O)C)C)(C)C)C</smiles> is a scalarane sesterterpenoid isolated from the sponge, Hyattella species. It has a role as a metabolite. It is a scalarane sesterterpenoid, a gamma-lactone, an acetate ester and an organic heteropentacyclic compound.
The molecule <smiles>CN(CC(=O)O)C(=O)CN</smiles> is a dipeptide obtained by formal condensation of the carboxy group of glycine with the amino group of sarcosine. It is a tautomer of a glycylsarcosine zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane comprising of 29 carbon atoms. It has a role as a plant metabolite and a volatile oil component.
The molecule <smiles>CSCCCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid consisting of 2-aminohexanoic acid having a methylthio substituent at the 6-position. It is a sulfur-containing amino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a dihomomethionine zwitterion.
The molecule <smiles>CCCCC1=C(N=C(NC1=O)N(C)C)C</smiles> is a member of the class of aminopyrimidines that is 2-dimethylaminopyrimidine carrying methyl, butyl and hydroxy substituents at posiitons 4, 5 and 6 respectively. A fungicide first marketed in 1970, and used particularly in glasshouses to control powdery mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a tertiary amino compound, a hydroxypyrimidine and a pyrimidine fungicide.
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(=O)C4=CC=CC(=C4)F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of 3-fluorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is 3-fluorobenzoate. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)C3CC3)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(cyclopropylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>C=[N+]1C(CNC2=C1C(=O)NC(=N2)N)CN</smiles> is an iminium ion with formula C8H13N6O, that is an intermediate in the biosynthesis of methanopterin by Methanocaldococcus jannaschii. It has a role as a bacterial metabolite.
The molecule <smiles>[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Cd+2]</smiles> is an inorganic nitrate salt having Cd(2+) as the counterion. It has a role as a carcinogenic agent, a hepatotoxic agent and a genotoxin. It is a cadmium salt and an inorganic nitrate salt. It contains a cadmium(2+).
The molecule <smiles>C1=C[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O</smiles> is a conduritol in which the hydroxy groups at positions 2, 3, and 4 are in a trans,trans,cis- relationship to that at position 1. It has a role as a metabolite.