mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)C[C@H]1C(=O)N2[C@@H](CC[C@H]2O)C(=O)N1</smiles> is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione substituted by a hydroxy group at position 6 and a 2-methylpropyl group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a pyrrolopyrazine and a dipeptide.
The molecule <smiles>O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4OC</smiles> is Isokanugin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=CC2=C1N3C(=C(N=C3C2=O)C#N)N</smiles> is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, and 9 by cyano, amino, and oxo groups, respectively. It is also related to or classified as nitrile . It is also related to or classified as primary amino compound, imidazoindole.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)O</smiles> is the (13S)-stereoisomer of HOTrE. It has a role as a mouse metabolite. It is a conjugate acid of a 13(S)-HOTrE(1-).
The molecule <smiles>CN1CC[C@]2(C)[C@H]1N(C)c1ccc(O)cc21</smiles> is A pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by methyl groups at positions 1, 3a and 8 and a hydroxy group at position 5. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. It has the role of opioid analgesic. It has the role of human xenobiotic metabolite. It is also related to or classified as phenols . It is also related to or classified as pyrroloindole.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)CN)[C@H]3O</smiles> is A glycinyl ester obtained by formal condensation of the carboxy group of glycinne with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. It has the role of bacterial metabolite. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, glycinyl ester.
The molecule <smiles>C1=CC(=CC2=C1N3C(=C(N=C3C2=O)C#N)N)N4CCN(CC4)C</smiles> is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, 7, and 9 by cyano, amino, 4-methylpiperazin-1-yl, and oxo groups, respectively. It is also related to or classified as nitrile . It is also related to or classified as N-arylpiperazine, N-methylpiperazine, primary amino compound, imidazoindole.
The molecule <smiles>CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC</smiles> is phosphamidon. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is N,N-diethyl-3-hydroxybut-2-enamide. It is also related to or classified as organochlorine insecticide, organophosphate insecticide, trialkyl phosphate, organophosphate nematicide.
The molecule <smiles>C(C(CO)OP(=O)(O)O)O</smiles> is a glycerol monophosphate having the phosphate group at the 2-position. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a glycerol 2-phosphate(2-).
The molecule <smiles>COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O</smiles> is an organic thiophosphate, an organothiophosphate insecticide and a member of phthalimides. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N-(hydroxymethyl)phthalimide.
The molecule <smiles>C1[C@]2([C@@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H])C</smiles> is lumisterol 3. It is also related to or classified as Delta(5),Delta(7)-sterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol .
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CCSC)N)=O)[C@H]3O</smiles> is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, L-methionine derivative.
The molecule <smiles>ClC=1C(=C(C(=C(C1)Cl)Cl)[O-])O</smiles> is A phenolate anion resulting from the deprotonation is of the hydroxy group at position 4 of 3,4,6-trichlorocatechol. The major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=CC(=C(C(=C3C2=O)O)C(CCO)CO)O)O)O</smiles> is a polyphenol that is 9,10-anthraquinone substituted at positions 1, 3, 6 and 8 by hydroxy groups and at position 2 by a 1,4-dihydroxybutan-2-yl group. It has a role as an Aspergillus metabolite. It is a polyphenol and a tetrahydroxyanthraquinone.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4C=CC=CC4)N)=O)[C@H]3O</smiles> is an L-phenylalanine derivative that is the ester obtained by formal condensation of the carboxy group of L-phenylalanine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, L-phenylalanine derivative.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)[O-])O)O)O)O)O)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O</smiles> is A carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp. The major species at pH 7.3. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is an oxo-5beta-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 7beta-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from an ursodeoxycholic acid. It is a conjugate acid of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate.
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]3O)CO)O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCC(=O)O)O</smiles> is a polyunsaturated hydroxy fatty acid that consists of (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid bearing a single hydroxy substituent at the 13R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoate.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@@H]3[C@H](C(O[C@@H]([C@H]3O)CO)O)O</smiles> is A trisaccharide consisting of beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and D-glucopyranosyl residues connected in sequence by (1->4) and (1->3) links, respectively. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(=O)c1ccc(O)cc1O</smiles> is A dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has the role of plant metabolite. It is also related to or classified as dihydroxyacetophenone, resorcinols.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C</smiles> is an acylcholine obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of choline. It derives from a hexadecanoic acid.
The molecule <smiles>C(CCC)C[C@@H](\C=C\C=C/C\C=C/C=C/[C@H](CCCC(O)=O)OO)O</smiles> is A 5-hydroperoxy-15-HETE stereoisomer that has 5S,15S configuration. It is a conjugate acid of (5S,15S)-5-hydroperoxy-15-HETE(1-). It is also related to or classified as 5-hydroperoxy-15-HETE .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C(\C=C\C3=C(C)CC[C@H](O)C3)=CCC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A hydroxy seco-steroid that results from the photoisomerization of previtamin D3. It has the role of human metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as seco-cholestane, hydroxy seco-steroid.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@H]1CO[C@@H](C3)C</smiles> is Ulosporin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O</smiles> is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-xylose and a D-glucopyranose.
The molecule <smiles>OC(=O)C(NC)CC(C)C</smiles> is A leucine derivative obtained by replacement of one of the amino hydrogens of leucine by a methyl group. It is also related to or classified as amino acid, leucine derivative, secondary amino compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)COP(=O)(O)O)O)O</smiles> is a disaccharide phosphate that is diacetylchitobiose substituted at position 6' by a phospho group. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of a diacetylchitobiose-6'-phosphate(2-).
The molecule <smiles>CC1=C(C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C=O)O</smiles> is a pentacyclic triterpenoid with formula C30H44O5, originally isolated from the bark of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, an enone, a cyclic terpene ketone, an enol and an aliphatic aldehyde. It derives from a hydride of a friedelane.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Pyranocyanin A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O[C@H]([C@H](O)[C@H](O)COP(O)(=O)O)[C@@H](O)[C@H](O)C(=O)CO</smiles> is A ketooctose derivative that is D-glycero-D-altro-octulose carrying a single phosphate substituent at position 8. It has the role of mouse metabolite. It is also related to or classified as ketose phosphate, ketooctose derivative.
The molecule <smiles>C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]</smiles> is a nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion, it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine. It has a role as a carcinogenic agent. It derives from a hydride of a pyrene.
The molecule <smiles>C(CCNCC(=O)N)CC(C(=O)O)N</smiles> is a lysine derivative in which the N(epsilon) of the amino acid carries a carbamoylmethyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
The molecule <smiles>C([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O</smiles> is a ketoaldonate and a member of xylonates. It derives from a D-xylonate. It is a conjugate base of a D-xylulosonic acid.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)CC</smiles> is 6-Hydroxyluteolin 6,7-dimethyl ether 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1(C/C=C(/CCC=C(C)C)\C)=C2C(=CC(=C1O)O)C=CC(O2)=O</smiles> is A member of the class of hydroxycoumarins that is esculetin in which the ring hydrogen at position 8 has been replaced by a geranyl group. Its functional parent is esculetin. It is also related to or classified as monoterpenoid, hydroxycoumarin.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC[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 an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA.
The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1</smiles> is 11-(perfluorohexyl)undecyl dimorpholinophosphinate. It has the role of nonionic surfactant. It is also related to or classified as organofluorine compound . It is also related to or classified as morpholines, phosphinamidate.
The molecule <smiles>O=C(NCCCNCCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is Termitomycamide D. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O</smiles> is a nine-membered macrocycle that incorporates three 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuranyl moieties as part of the cyclic skeleton. It is isolated from Caragana chamlague Lamarck and exhibits significant inhibitory effect towards the enzyme acetylcholinesterase (EC 3.1.1.7). It has a role as an anti-inflammatory agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a polyphenol, a macrocycle and a member of 1-benzofurans. It derives from a resveratrol.
The molecule <smiles>C1(C/C=C(/CCC=C(C)C)\C)=C2C(=CC=C1O)C=CC(O2)=O</smiles> is A member of the class of hydroxycoumarins that is umbelliferone in which the ring hydrogen at position 8 has been replaced by a geranyl group. It has the role of plant metabolite. Its functional parent is umbelliferone. It is also related to or classified as monoterpenoid, hydroxycoumarin.
The molecule <smiles>FC(C(C(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is A haloalkane that is perfluorooctane in which a fluorine attached to one of the terminal carbons has been replaced by a bromine. It has the role of radioopaque medium. It has the role of blood substitute.   It is also related to or classified as organobromine compound . It is also related to or classified as perfluorinated compound, haloalkane.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is a cobalt-corrinoid hexaamide comprising cobinamide having an adenosyl group attached to cobalt. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a cobinamide.
The molecule <smiles>FC(F)(F)F</smiles> is tetrafluoromethane. It has the role of refrigerant. It is also related to or classified as fluorocarbon . It is also related to or classified as fluoromethanes.
The molecule <smiles>C(CCC)CC(/C=C/C=C\C\C=C/C=C/C(CCCC(O)=O)OO)O</smiles> is an icosanoid that is (6E,8Z,11Z,13E)-icosa-6,8,11,13-tetraenoic acid substituted at positions 5 and 15 by hydroperoxy and hydroxy groups respectively. It has the role of human metabolite. It is a conjugate acid of 5-hydroperoxy-15-HETE(1-). It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoic acid.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](OC([C@@H]4CCC[NH2+]4)=O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of 3'-L-prolyl-AMP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C=1(C(=C(C=2C(=CC=CC2C1O)C)O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C</smiles> is A polyprenylhydroquinone that is menaquinol-6 in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group. It has the role of bacterial metabolite.  It is also related to or classified as naphthohydroquinone . It is also related to or classified as polyprenylhydroquinone.
The molecule <smiles>CCCSO</smiles> is an S-alkylsulfenic acid that is sulfenic acid in which the thiol hydrogen is replaced by a propyl group. It has a role as a plant metabolite. It derives from a hydride of a propane.
The molecule <smiles>COc1cc2CC[NH2+]C(Cc3ccc(O)cc3)c2cc1O</smiles> is conjugate acid of (RS)-coclaurine. It is a conjugate acid of (RS)-coclaurine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1(=C(C(C=2C(=CC=CC2C1=O)C)=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C</smiles> is A menaquinone whose side-chain contains six isoprene units in an all-trans-configuration and in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group.. It has the role of bacterial metabolite. It is also related to or classified as 8-methylmenaquinone, menaquinones.
The molecule <smiles>O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@@H](O2)OC(=O)c1cc(O)c(O)c(O)c1</smiles> is an ellagitannin with a hexahydroxydiphenoyl group bridging over the 3-O and 6-O of the glucose core. It has the role of antioxidant. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of non-steroidal anti-inflammatory drug. It has the role of antihypertensive agent. It is also related to or classified as ellagitannin, gallate ester.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)O</smiles> is an N-acyl-L-amino acid obtained by formal condensation of the carboxy group of oleic acid with the amino group of L-threonine. It has a role as a mouse metabolite. It is a N-acyl-L-amino acid and a L-threonine derivative. It derives from an oleic acid.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O</smiles> is tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has the role of geroprotector. It has the role of aquaretic. It has the role of antibacterial drug. It is also related to or classified as tetracyclines.
The molecule <smiles>S=c1sc2nc3ccccc3nc2s1</smiles> is thioquinox. It is also related to or classified as quinoxaline antifungal agent, quinoxaline acaricide, dithioloquinoxaline.
The molecule <smiles>OC(=O)C(CCCCCC/C=C\CCCCCCCC)C(C(O)=O)=C</smiles> is Ceriporic acid C. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@@H]4CCCN4)=O)[C@H]3O</smiles> is an L-proline derivative that is the ester obtained by formal condensation of the carboxy group of L-proline with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of 3'-L-prolyl-AMP(1-).   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, L-proline derivative.
The molecule <smiles>C12=CC(=CC=C1C=CC(O2)=O)OC/C=C(/CCC=C(C)C)\C</smiles> is A member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a geranyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of antihypertensive agent. It has the role of dopaminergic agent. It has the role of gamma-secretase modulator. It has the role of matrix metalloproteinase inhibitor. It has the role of gastrointestinal drug. It has the role of hepatoprotective agent. It has the role of neuroprotective agent. It has the role of apoptosis inducer. It has the role of PPARalpha agonist. It has the role of vulnerary. It has the role of plant metabolite. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. Its functional parent is umbelliferone. It is also related to or classified as coumarins, monoterpenoid.
The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O</smiles> is conjugate base of N-[(R)-pantothenoyl]-L-cysteine. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CP(=O)(CCC(=O)C(=O)[O-])O</smiles> is the carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid. It derives from a butyrate. It is a conjugate base of a 4-(hydroxymethylphosphinyl)-2-oxobutyric acid.
The molecule <smiles>Clc1ccc(Cl)cc1</smiles> is A dichlorobenzene carrying chloro groups at positions 1 and 4. It has the role of insecticide. It is also related to or classified as dichlorobenzene .
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)C</smiles> is Kaempferide 3-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@@H](N)CO)=O)[C@H]3O</smiles> is an L-serine derivative that is the ester obtained by formal condensation of the carboxy group of L-serine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, L-serine derivative.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of UTP; major species present at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as nucleoside 5'-triphoshate(4-) .
The molecule <smiles>OC1=C(C(O)=C(C(O)=C1CC=C(C)C)CC=C(C)C)C(=O)C(CC)C</smiles> is A 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as 2-methylbutanoyl. It is also related to or classified as 2-acyl-4,6-diprenylphloroglucinol .
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]</smiles> is a flavonoid oxoanion arising from deprotonation of the sulfate and 7-hydroxy groups of quercetin 3,4'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,4'-bissulfate.