mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1(=CN2N=C(N=C2N=C1)C=3C=C(C=CC3F)NC(=O)C=4OC(=NC4C)C)C=5N=CC=CC5</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2,4-dimethyl-1,3-oxazole-5-carboxylic acid with the aromatic amino group of 4-fluoro-3-[6-(pyridin-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline. A proteasome inhibitor known to be active against the three parasites that cause Chagas disease, leishmaniasis and sleeping sickness. It has the role of proteasome inhibitor. It has the role of antileishmanial agent.      It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyridines, ring assembly, 1,3-oxazoles, triazolopyrimidines, aromatic amide.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O</smiles> is a deoxytalose that is beta-L-talopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.
The molecule <smiles>[H][N+]#N</smiles> is diazynium. It is a conjugate acid of dinitrogen. It is also related to or classified as nitrogen hydride.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> is tetraanion of lipid IVA. It is also related to or classified as a lipid IVA(4-) . It is also related to or classified as lipid IVA oxoanion.
The molecule <smiles>[W+6]</smiles> is tungsten(6+). It is also related to or classified as monoatomic hexacation . It is also related to or classified as tungsten cation.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)C(O)=C(O)C=C2C</smiles> is Sylpin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC</smiles> is a carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp. It has a role as an antifungal agrochemical. It is a carbamate ester, an aromatic ether and a carbanilate fungicide. It derives from an aniline.
The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)C[C@@H](O)C(C)(C)O</smiles> is (24R)-11alpha,20,24-trihydroxyecdysone. Its functional parent is ecdysone. It is also related to or classified as 11alpha-hydroxy steroid, phytoecdysteroid, 20-hydroxy steroid, 24-hydroxy steroid.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@H]([C@@H](C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate .
The molecule <smiles>OS(=O)(=O)Oc1cccc2ccc3ccccc3c12</smiles> is 4-phenanthryl hydrogen sulfate. It is a conjugate acid of 4-phenanthryl sulfate. It is also related to or classified as phenanthryl hydrogen sulfate.
The molecule <smiles>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#32 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#32. Its functional parent is (R,R)-3,17-dihydroxyoctadecanoic acid. It is a conjugate acid of bhas#32(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C=1N=C2N=C(OC2=CC1)C=3C=C(C=CC3Cl)NC(=O)C=4OC=CC4</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-furoic acid with the aromatic amino group of 4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline. It has the role of antiparasitic agent. It has the role of proteasome inhibitor. Its functional parent is 2-furoic acid. It is also related to or classified as furans, ring assembly, oxazolopyridine, aromatic amide, monochlorobenzenes.
The molecule <smiles>CSCCCCCC[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxytetrahomomethioninate. It is a conjugate acid of a N,N-dihydroxy-L-tetrahomomethioninate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z)-3-oxodocosenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z)-3-oxodocosenoyl-CoA.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.. It has the role of human metabolite. It is also related to or classified as maltotriose trisaccharide.
The molecule <smiles>Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl</smiles> is A member of the class of chlorobenzenes that is benzene in which all of the hydrogens are replaced by chlorines. An agricultural fungicide introduced in the mid-1940s and formerly used as a seed treatment, its use has been banned since 1984 under the Stockholm Convention on Persistent Organic Pollutants. It has the role of carcinogenic agent. It has the role of persistent organic pollutant. It has the role of antifungal agrochemical. It is also related to or classified as chlorobenzenes, aromatic fungicide.
The molecule <smiles>C1=CN=C(C(O)=S)N=C1C(=S)O</smiles> is A member of the class of pyrimidines that is pyrimidine which is substituted by hydroxycarbonothioyl groups at positions 2 and 4. It is also related to or classified as monothiocarboxylic acid, pyrimidines.
The molecule <smiles>C1(C(C([C@@H](CO)O[C@@H]1OP(=O)([O-])[O-])O)O)NC(=O)C</smiles> is an N-acetyl-D-hexosamine 1-phosphate(2-) in which the anomeric centre has alpha-configuration. It is also related to or classified as N-acetyl-D-hexosamine 1-phosphate(2-) .
The molecule <smiles>OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1</smiles> is A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of antiemetic. It has the role of first generation antipsychotic. It has the role of antidyskinesia agent. It is also related to or classified as tertiary alcohol . It is also related to or classified as organofluorine compound . It is also related to or classified as hydroxypiperidine, aromatic ketone, monochlorobenzenes.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O</smiles> is a member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 4-nitrophenolate.
The molecule <smiles>NC(=O)C(=O)CCC([O-])=O</smiles> is 4-oxoglutaramate. Its functional parent is glutaramate. It is also related to or classified as 4-oxo monocarboxylic acid anion.
The molecule <smiles>OC(CCCC(\C=C/C=C/C=C/C(C\C=C/C=C/[C@@H](CC)O)O)O)=O</smiles> is A member of the class of resolvins that is (6Z,8E,10E,14Z,16E)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 12, and 18R. It is a conjugate acid of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoate. It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, triol, nonclassic icosanoid.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 13(S)-HODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 13(S)-HODE. It is an enantiomer of a 13(R)-HODE(1-).
The molecule <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#30 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#30. Its functional parent is (3R,16R)-3,16-dihydroxymargaric acid. It is a conjugate acid of bhas#30(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CC1=CC(N(C2=CC=C(C=C2)O)N1C)=O</smiles> is 4-hydroxyantipyrine. Its functional parent is antipyrine. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1(C(C[NH2+]CCCC)O)=CC=C(C=C1)O.S(=O)(=O)([O-])[O-].C1(C(C[NH2+]CCCC)O)=CC=C(C=C1)O</smiles> is bamethan sulfate. Its functional parent is bamethan. It is also related to or classified as ethanolamine sulfate salt.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C=3C(OC)=CC=CC3)C(O)=CC(OC)=C2OC</smiles> is 5-Hydroxy-3,7,8,2'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1C2=C(C(O)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(O)C=C3</smiles> is 4',5-Dihydroxy-7,8-dimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CC3=CC(=C(C=C3)O)O)O)O)O</smiles> is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 3. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
The molecule <smiles>C(CCC)C[C@@H]([C@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate .
The molecule <smiles>O(C(=O)CCC(C)C)C</smiles> is Methyl 4-methylpentanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[H][C@]1([18F])[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-((18)F)fluoro-alpha-D-glucose. It is also related to or classified as 2-deoxy-2-((18)F)fluoro-D-glucopyranose . It is also related to or classified as 2-deoxy-2-fluoro-alpha-D-glucose .
The molecule <smiles>Cc1ccc(cc1)[N+]([O-])=O</smiles> is A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position. It is also related to or classified as mononitrotoluene.
The molecule <smiles>C[C@H](CCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#28 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#28. Its functional parent is (3R,15R)-3,15-dihydroxypalmitic acid. It is a conjugate acid of bhas#28(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>[O-]C(CCCC(/C=C\C=C\C=C\C(C/C=C\C=C\[C@@H](CC)O)O)O)=O</smiles> is an icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>OC(Cc1ccccc1)C(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group. It has the role of human metabolite. Its functional parent is rac-lactic acid. It is a conjugate acid of 3-phenyllactate. It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>O([C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)C)C)CCC(O)(C)C</smiles> is 1alpha,25-dihydroxy-19-nor-22-oxavitamin d3 / 1alpha,25-dihydroxy-19-nor-22-oxacholecalciferol. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1[C@@H](O[C@@H](/C(=C/C)/C)[C@@H](/C=C(/C=C/C/C(=C/CC2=NC(OC)=C(OC)C(=C2C)O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)/C)\C)C)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO[C@H]4O[C@@H]([C@H](O)[C@@H]([C@H]4O)O)CO)O.O</smiles> is 4'-O-beta-D-Glucose piericidin A 10-O-alpha-D-glucose (1->6)-beta-D-glucoside. It is also related to or classified as terpene glycoside.
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)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)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)O)O)O)O</smiles> is an amino nonasaccharide that is the linear hexasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched trisaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is a glucosamine oligosaccharide, an amino nonasaccharide and a (Hex)6,7(HexNAc)2.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose arising from deprotonation of the phosphate OH groups and protonation of the 4-amino group; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O[C@@H]1C([C@]2([C@@](C3=C([C@]4([C@@]([C@](C[C@@H]4O)([C@@H](CCC=C(C)C)C)[H])(CC3)C)C=O)CC2)(CC1)C)[H])(C)C</smiles> is 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta,15alpha-diol. It is also related to or classified as 14alpha-formyl steroid . It is also related to or classified as 3beta-hydroxy steroid .
The molecule <smiles>C(CCC)C/C=C\C[C@@H]([C@H](C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate .
The molecule <smiles>Cc1cc(Cl)ccc1O</smiles> is A member of the class of phenols that is o-cresol in which the hydrogen para to the hydroxy group is replaced by a chlorine. Its functional parent is o-cresol. It is also related to or classified as phenols . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>C[C@H](CCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#26 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#26. Its functional parent is (3R,14R)-3,14-dihydroxypentadecanoic acid. It is a conjugate acid of bhas#26(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is cholest-5-ene. It has the role of mouse metabolite. It is also related to or classified as cholestanoid.
The molecule <smiles>C(\C=C/C=C/[C@@H](C/C=C\CC)O)=C/C=C/C(C(CCCC(=O)O)O)O</smiles> is A member of the class of lipoxins that is (7E,9E,11Z,13E,17Z)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 6, and 15R. It is a conjugate acid of (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy fatty acid, lipoxin.
The molecule <smiles>CC(CC=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate that is the product of a glutathione conjugate addition reaction with crotonaldehyde. It is an organic sulfide, a glutathione conjugate, an aldehyde and a S-substituted glutathione. It derives from a crotonaldehyde.
The molecule <smiles>O=C/1NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(C(NC(C(NC(C(N\C1=C/C)=O)CC2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O)CCCCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(OC3OC(C(O)C(C3O)O)CO)C)C)CCC(=O)N</smiles> is Habetaallidin E. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>CP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-).
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)C(=O)C#N</smiles> is a member of the class of hydroxyindoles that is 1H-indol-4-ol which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alpha-ketonitrile and a member of hydroxyindoles.
The molecule <smiles>[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC</smiles> is the cationic form of a C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has the role of fluorochrome. It is also related to or classified as cyanine dye, 1,3-benzoxazoles, benzoxazolium ion.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCCC(C)(C)OC)/C)/C)/C)C</smiles> is a carotenoid ether that is the 3,4-dihydro derivative of the tetraterpenoid spheroidene. It has a role as a bacterial metabolite.
The molecule <smiles>C([C@H](C=O)O)C(=O)O</smiles> is a 4-oxo monocarboxylic acid that is 4-oxobutanoic acid in which the pro-R hydrogen at position 3 has been replaced by a hydroxy group. It is a 4-oxo monocarboxylic acid, a secondary alcohol, a hydroxyaldehyde and an aldehydic acid. It is a conjugate acid of a (3R)-3-hydroxy-4-oxobutanoate.
The molecule <smiles>CC1=C2C(N(C(=O)C2=NN1)C3=CC=C(C=C3)Br)C4=CC(=C(C=C4)O)OC</smiles> is 5-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C([C@H]([C@@H](CO)O)O)C(=O)C(=O)[O-]</smiles> is the conjugate base of 2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-galactonic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C</smiles> is a member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 4'. It is a carotenone, an enone and a secondary alcohol. It derives from an echinenone.
The molecule <smiles>C(O)(=O)CCCCCCCCC(CCC(C)C)C</smiles> is A branched-chain saturated fatty acid comprising tetradecanoic acid carrying a methyl substituent at positions 10 and 13. It is a marine metabolite isolated from the Caribbean Sponges Calyx podatypa and Agelas dispar. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F</smiles> is a fluoroalkane that is hexane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and a non-polar solvent. It is a fluorocarbon, a fluoroalkane and a volatile organic compound. It derives from a hydride of a hexane.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)Cl</smiles> is a carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-5-chloro-N,3-dimethylbenzamide. The first of the anthranilic diamide insecticides, it is a ryanodine receptor activator and is used to protect a wide variety of crops, including corn, cotton, grapes, rice and potatoes. It has a role as a ryanodine receptor agonist. It is an organobromine compound, a member of pyridines, a member of pyrazoles, a pyrazole insecticide, a member of monochlorobenzenes and a secondary carboxamide.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O</smiles> is A peptide cation obtained from the protonation of the amino and guanidino groups of substance P; major species at pH 7.3. It is a conjugate acid of substance P. It is also related to or classified as peptide cation.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. 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](O[C@@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylglucose consisting of alpha-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.
The molecule <smiles>C/C(=C\\CC/C=C(/CC/C=C(/CCC=C(CO)CO)\\C)\\C)/CC/C=C(/CCC=C(CO)CO)\\C</smiles> is a triterpenoid that is squalene substituted by four hydroxy groups. It is isolated from Rhus taitensis and has been shown to exhibit antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a triterpenoid, a tetrol and a primary alcohol. It derives from a hydride of a squalene.