mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN1C(=O)N(C(=O)N(C1=S)C)C2=CC3=C(C=C2F)OC(C(=O)N3CC#C)(F)F</smiles> is a member of the class of 1,3,5-triazinanes that is 6-sulfanylidene-1,3,5-triazinane-2,4-dione in which the hydrogens attached to the nitrogens adjacent to the thioxo group have been replace by methyl groups and in which the hydrogen attached to the remaining nitrogen has replaced by a 2,2,7-trifluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-1,4-benzoxazin-6-yl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide. It has a role as a herbicide, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and an agrochemical. It is a benzoxazine, a member of 1,3,5-triazinanes and an organofluorine compound.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C(/C=C\C/C=C\CCCC([O-])=O)O</smiles> is A HETE anion that is the conjugate base of 10-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate. It is also related to or classified as HETE anion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid.
The molecule <smiles>[NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O</smiles> is zwitterionic form of 3-iodo-L-tyrosine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)O</smiles> is a fatty alcohol that is nonacosane substituted by a hydroxy group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.
The molecule <smiles>CCCCCCCCCCCCCCCC(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)O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyheptadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxyheptadecanoyl-CoA.
The molecule <smiles>C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=COC=C3</smiles> is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group. It is an azamacrocycle, a lactam, a spermidine alkaloid and a member of furans.
The molecule <smiles>O[C@@](C([N+](CC(=O)CCC)(C)C)([2H])[2H])(CC([O-])=O)[2H]</smiles> is butyryl-L-carnitine-d3. It is also related to or classified as O-butanoyl-L-carnitine . It is also related to or classified as deuterated compound.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/OCC(=O)O)/CC[C@]34C)C</smiles> is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position. It is an oxime O-ether, a 20-oxo steroid and a monocarboxylic acid. It derives from a progesterone.
The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-38690. 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@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O)O</smiles> is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-mannopyranosyl and beta-D-galactopyranosyl derivatives, respectively.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N</smiles> is a nucleoside pentaphosphate that is adenosine in which a hexahydrogen pentaphosphate is attached at the 5' position. It is an adenosine 5'-phosphate and a nucleoside pentaphosphate. It is a conjugate acid of an adenosine 5'-pentaphosphate(6-).
The molecule <smiles>C/1=C/C(/C=C\C1=C\2/C=3C=CC(=C(C4=CC=C(C=C4)C(=O)O)C5=CC=C(C(C6=CC=C(C=C6)C(=O)O)=C7C=CC(C(C8=CC=C(C=C8)C(=O)O)=C9C=CC2=N9)=N7)[N-]5)N3)=C(/[O-])\O.[Mn+3]</smiles> is MnTBAP. It has the role of enzyme mimic. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N</smiles> is a fatty amide that is the carboxamide derived from palmitic acid. It has a role as a metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>C1=C(C=[N+](C=C1C(=O)[O-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-biscarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of a pyridinium-3,5-biscarboxylic acid mononucleotide.
The molecule <smiles>[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of galactaric acid. It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid monoanion. It is a conjugate base of a galactaric acid. It is a conjugate acid of a galactarate(2-).
The molecule <smiles>CC(CC1=CC=CC=C1)NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1</smiles> is A hydrocarbyladenosine in which adenosine is substituted at N-6 by a (2R)-1-phenylpropan-2-yl group. It is a potent adenosine A1 receptor agonist that exhibits neuroprotective and antinociceptive properties. It has the role of neuroprotective agent. It has the role of adenosine A1 receptor agonist. Its functional parent is adenosine. It is also related to or classified as benzenes, hydrocarbyladenosine, aromatic amine, secondary amino compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)O)/C)/C)/C)/C)/C)/C)C</smiles> is a prenylglycerol phosphate that consists of 1-phosphoglycerol having a heptaprenyl group attached at position 3. It is a conjugate acid of a 3-heptaprenyl-sn-glycero-1-phosphate(2-).
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-L-fucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-L-Fucp and a N-acetyllactosamine.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O</smiles> is 2'-Deoxyadenosine in which the hydrogen at position 2 on the purine ring has been substituted by chlorine. It inhibits the synthesis and repair of DNA, particularly in lymphocytes and monocytes, and is used as an antimetabolite antineoplastic drug for the treatment of lymphoid malignancies including hairy-cell leukaemia and chronic lymphocytic leukaemia. It has a role as an antineoplastic agent and an immunosuppressive agent. It is a purine 2'-deoxyribonucleoside and an organochlorine compound.
The molecule <smiles>C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl</smiles> is an imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H3-receptor antagonist and a H4-receptor agonist. It is a member of imidazoles, an imidothiocarbamic ester and an organochlorine compound. It is a conjugate base of a clobenpropit(2+).
The molecule <smiles>CCNC[C@@H]1[C@@H]([C@@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3</smiles> is 1-[(2S,3S,4R)-2-(ethylaminomethyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(SC=N1)CCOP(=O)(O)O</smiles> is a monoalkyl phosphate and a member of 1,3-thiazoles. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-).
The molecule <smiles>CC1(C=CC2=C(O1)C=C(C=C2)OC)C</smiles> is a member of the class of chromenes that is 2H-chromene substituted by a methoxy group at position 7 and two methyl groups at position 2. It has a role as a member of precocenes and a plant metabolite. It is a member of chromenes and an aromatic ether.
The molecule <smiles>C(=C/C(=O)/C=C/C(=O)O)\\C=C(\\C(=O)[O-])/[O-]</smiles> is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-6-oxonona-2,4,7-trienedioic acid. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4,7-trienedioic acid.
The molecule <smiles>N[C@@H](COP(O)(O)=O)C(O)=O</smiles> is the L-enantiomer of O-phosphoserine. It has the role of EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor. It has the role of EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor. It has the role of human metabolite. It is a conjugate acid of O-phosphonato-L-serine(2-). It is also related to or classified as O-phosphoserine .
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](C(C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC9=CNC=N9)N</smiles> is a bioactive polypeptide of 39 amino acid residues isolated from the saliva of the Gila monster (Heloderma suspectum). High-affinity glucagon-like peptide 1 (GLP-1) receptor agonist (Kd = 136 pM); potently induces cAMP formation without stimulating amylase release in pancreatic acini; potentiates glucose-induced insulin secretion in isolated rat islets; protects against glutamate-induced neurotoxicity. A synthetic version is called exenatide. It has a role as a hypoglycemic agent, an incretin mimetic and a glucagon-like peptide-1 receptor agonist.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N</smiles> is a tetrapeptide composed of L-isoleucine, L-leucine and two L-tryptophan units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-isoleucine, a L-leucine and a L-tryptophan.
The molecule <smiles>CC=1C=CC=C(C1C)/N=C/2\NC(=CS2)C(C)(C)C</smiles> is 4-tert-butyl-N-(2,3-dimethylphenyl)-1,3-thiazol-2-amine. It has the role of activator. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC)N2C(=CC(=C(C2=O)Br)OCC3=C(C=C(C=C3)F)F)C</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an anti-inflammatory agent. It is a member of benzamides, an organofluorine compound, a pyridone, an organobromine compound and an aromatic ether.
The molecule <smiles>CC(C(=O)O[C@@H](CO)COP(=O)(O)O)N</smiles> is a poly(glycerol phosphate) having an alanyl group attached to the hydroxy function of the repeating unit. It is a poly(glycerol phosphate) macromolecule and an aminoacyl phosphate. It is a conjugate acid of an alanyl poly(glycerol phosphate)(1-).
The molecule <smiles>C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2</smiles> is a sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.
The molecule <smiles>CC1=C(C(=C(C2=C1O[C@@](CC2=O)(C3=CC=CC=C3)O)OC)C)O</smiles> is a dihydroxyflavanon that is (2S)-flavanone substituted by hydroxy groups at positions 2 and 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 2-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C(N=C(N)C=C1)=O</smiles> is 4'-(2'-deoxycytidylyl)kanamycin A(3+). Its functional parent is kanamycin A(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> is the monosaccharide sulfate formed by sulfating D-glucosamine at O(6). It is a conjugate acid of 6-O-sulfonato-D-glucosamine. It is also related to or classified as glucosamine sulfate, amino monosaccharide.
The molecule <smiles>C1COCCC1CN2[C@@H]([C@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-1-(4-oxanylmethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@]12CCCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC</smiles> is an aspidosperma alkaloid that is the methyl ester of 2,3-didehydroaspidospermidine-3-carboxylic acid. It is a conjugate base of a (+)-vincadifformine(1+). It is an enantiomer of a (-)-vincadifformine.
The molecule <smiles>CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride with lauroyl and oleoyl as the two acyl groups. It is a 1,2-diglyceride and a dodecanoate ester. It derives from an oleic acid.
The molecule <smiles>CC(O)=N</smiles> is A carboximidic acid that is  acetic acid in which the carbonyl oxygen is replaced by an imino group. Its functional parent is acetic acid. It is also related to or classified as carboximidic acid.
The molecule <smiles>C1CN(C1=O)[C@@H]([C@@H](CCN=C(N)N)O)C(=O)O</smiles> is a member of guanidines, a L-arginine derivative, a beta-lactam, a monocarboxylic acid and a secondary alcohol. It derives from a proclavaminic acid. It is a tautomer of an amidinoproclavaminic acid zwitterion.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> is [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-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>CCCCC/C=C\\C[C@H](/C=C/CCCCCCC(=O)[O-])OO</smiles> is the hydroperoxy fatty acid anion that is the conjugate base of hydroperoxy fatty acid anion, formed by deprotonation of the carboxy group; principal microspecies at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid. It is an enantiomer of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate.
The molecule <smiles>C(C[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@@H]([C@H](N2)[C@@H](C[NH3+])O)C(=O)[O-])CO)OC(=O)N)O)[NH3+])C[NH3+]</smiles> is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin F acid.
The molecule <smiles>CC1CCN1C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a -methylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is a glucosamine oligosaccharide, a member of acetamides and an amino trisaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
The molecule <smiles>C[C@H](CC/C=C(\\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(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA.
The molecule <smiles>C1[C@@H](CN=C1C(=O)[O-])O</smiles> is a 1-pyrrolinecarboxylate that is the conjugate base of (S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 1-pyrrolinecarboxylate. It is a conjugate base of a (S)-4-hydroxy-1-pyrroline-2-carboxylic acid.
The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Br)C)[C@H](C)O)O)CC4=CC=C(C=C4)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC5=CC=C(C=C5)O)NC(=O)[C@@H](CO)O</smiles> is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.
The molecule <smiles>CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alpha-D-glucopyranoside having a methyl substituent at the anomeric position. It is an alpha-D-glucoside and a methyl D-glucoside.
The molecule <smiles>CCCNC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNC(C)C</smiles> is (2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-4-[(propan-2-ylamino)methyl]-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z,11Z)-octadecadienyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.
The molecule <smiles>CCOC(=O)/C=C\\C(=O)OCC</smiles> is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10℃) with boiling point 220℃ at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It has a role as a glutathione depleting agent. It is a maleate ester and an ethyl ester. It derives from an ethanol.
The molecule <smiles>CC1CC(O)CC(C)(C)C1</smiles> is A secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88). It has the role of EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor.  It is also related to or classified as secondary alcohol . It is also related to or classified as cyclohexanols.
The molecule <smiles>OC(=O)[C@@H](N)CC(C([2H])([2H])[2H])C</smiles> is L-leucine-d3. It is also related to or classified as L-leucine . It is also related to or classified as deuterated compound.
The molecule <smiles>[H]SSS[S-]</smiles> is tetrasulfanide. It is a conjugate acid of tetrasulfide(2-). It is also related to or classified as sulfur hydride.
The molecule <smiles>CC1=C(C=CC(=C1)C(=C2C=CC(=NC3=CC=CC=C3S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)NC5=CC=CC=C5)N.[Na+]</smiles> is an organic sodium salt having 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate as the counterion. It is used for staining elastic fibres. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate.
The molecule <smiles>CCCCCC/C=C\\CCCCCCC[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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z)-3-hydroxyoctadecenoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (R)-3-hydroxyacyl-CoA. It is a conjugate acid of a (3R,11Z)-3-hydroxyoctadecenoyl-CoA(4-).
The molecule <smiles>O1OC(CC1C2OOC(C2)/C=C/C=C/C/C=C\C/C=C\CC)C(OO)CCC(O)=O</smiles> is 4-(5'-((1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraen-1-yl)-[3,3'-bi(1,2-dioxolan)]-5-yl)-4-hydroperoxybutanoic acid. It is also related to or classified as hydroperoxy polyunsaturated fatty acid .
The molecule <smiles>C/C/1=C/C/C=C(/CC[C@@H]2C[C@H]([C@H](O2)[C@@H](/C=C(\\C)/CC(=O)O)O)OC(=O)C[C@H]1OC(=O)C)\\Cl</smiles> is a 14-membered macrolide isolated from the Serratia liquefaciens and exhibits anti-hyperlipidemic activity. It has a role as a metabolite and an antilipemic drug. It is a macrolide, a hydroxy monocarboxylic acid, a cyclic ether, an acetate ester, a secondary alcohol, an organochlorine compound, an organic heterobicyclic compound and a bridged compound.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCO</smiles> is a fatty alcohol 20:1 that is icosanol containing a double bond located at position 11 (the 11Z-geoisomer). It is a fatty alcohol 20:1 and a primary alcohol.
The molecule <smiles>c1cc2cnccc3c[nH]c(c1)c23</smiles> is 1H-azepino[5,4,3-cd]indole. It is also related to or classified as organic heterotricyclic compound, polycyclic heteroarene.
The molecule <smiles>CC(C)CCC(=O)[O-]</smiles> is a branched-chain saturated fatty acid anion that is pentanoate with a methyl group substituent at position 4. It has a role as a metabolite. It is a branched-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of an isocaproic acid.
The molecule <smiles>[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Na+].[Na+]</smiles> is the organic sodium salt that is the disodium salt of L-tartaric acid. It has a role as a food emulsifier. It contains a L-tartrate(2-).