mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C(=C2C3=C1O[C@@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)CO)O)OC(=O)C)C5=CC=C(C=C5)OC)C)O</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 3-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a beta-D-glucose.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It has a role as a mouse metabolite. It is a sphingomyelin 36:1 and a sphingomyelin d18:1. It derives from an octadecanoic acid.
The molecule <smiles>CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C</smiles> is a triterpenoid saponin isolated from Scilla scilloides and has been shown to exhibit anti-tumour activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a pentasaccharide derivative, an oxaspiro compound, a ketone, a primary alcohol and a pentacyclic triterpenoid.
The molecule <smiles>COP(=O)(OC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Cl</smiles> is an organophosphate insecticide, a dialkyl phosphate and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical.
The molecule <smiles>[Ni]=S=[Ni]=S=[Ni]</smiles> is A sulfide mineral with formula Ni3S2 which is named after Heazlewood, Tasmania, where it was first described. It is also related to or classified as nickel subsulfide . It is also related to or classified as sulfide mineral.
The molecule <smiles>[NH3+]C(C(=O)NCC(=O)[O-])CSSCC(C(=O)NCC(=O)[O-])[NH3+]</smiles> is A peptide zwitterion obtained by transfer of two protons from the carboxy to the amino groups of Cys-Gly disulfide; major species at pH 7.3. It is also related to or classified as peptide zwitterion.
The molecule <smiles>C(C(C(=O)[O-])[S-])C(=O)O.[Na+].[Au+]</smiles> is an organic monosodium salt of gold thiomalic acid, comprising a sodium cation and a monovalent aurothiomalate anion. It is a gold coordination entity and an organic sodium salt.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(C(C)C)=O)OC(C)=O</smiles> is xenocyloin C. It is also related to or classified as xenocyloin . It is also related to or classified as carboxylic ester .
The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)CC.[Cl-]</smiles> is an organic chloride salt that is the monochloride salt of ethyl violet cation. Used for inclusion in mixed dye solutions of the iron resorcin fuchsin type for demonstrating elastic fibres. It has a role as a histological dye and a fluorochrome. It contains an ethyl violet cation.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
The molecule <smiles>Oc1c(I)cc(CC([O-])=O)cc1[N+]([O-])=O</smiles> is an acetate derivative carrying a 4-hydroxy-5-iodo-3-nitrophenyl substituent at C-2. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O</smiles> is a macrolide antibiotic produced by certain strains of Streptomyces narbonensis var. josamyceticus. It has a role as an antibacterial drug and a metabolite. It is a macrolide antibiotic, an aldehyde, a tertiary amino compound, a tertiary alcohol, an acetate ester, a disaccharide derivative and a glycoside.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCOCC3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O</smiles> is glimepiride. It has the role of hypoglycemic agent. It has the role of insulin secretagogue.  It is also related to or classified as N-sulfonylurea . It is also related to or classified as sulfonamide . It is also related to or classified as N-acylurea.
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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antiviral agent and a hypoglycemic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
The molecule <smiles>[Ni]=S=[Ni]=S=[Ni]</smiles> is A nickel coordination entity with formula Ni3S2. Used in the manufacture of lithium batteries. It has the role of carcinogenic agent. It is also related to or classified as nickel coordination entity.
The molecule <smiles>CN1C=C(C=N1)C(=O)O</smiles> is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.
The molecule <smiles>CN(C1=CC=C(C2=NON=C12)[N+](=O)[O-])[C@@H](CC(=O)O)C(=O)NCCC(=O)O</smiles> is a dipeptide comprising in sequence alpha-aspartyl and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.
The molecule <smiles>NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)N</smiles> is an organic disulfide obtained by the oxidation of two Cys-Gly molecules which are then linked via a disulfide bond. Its functional parent is cystine. It is also related to or classified as organic disulfide . It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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 a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA.
The molecule <smiles>COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O</smiles> is a monocarboxylic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. It has a role as a nephrotoxin, a carcinogenic agent, a mutagen, a toxin and a metabolite. It is a monocarboxylic acid, a C-nitro compound, a cyclic acetal, an organic heterotetracyclic compound and an aromatic ether.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC4=CC(=C(C=C4)O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of hydrocaffeoyl-CoA; major species at pH 7.3. It is a conjugate base of a dihydrocaffeoyl-CoA.
The molecule <smiles>CC(=CCC1=C(C(=C(C=C1OC)OC)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C</smiles> is a phenolate anion that is the conjugate base of 4'-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4'-O-methylxanthohumol.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is LSM-40767. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCC/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</smiles> is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-nonenoic acid. It is a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-nonenoyl-CoA(4-).
The molecule <smiles>CCCCC/C=C\\C[C@@H]1[C@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)[O-])O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid.
The molecule <smiles>CC(C1=CC(=CC=C1)O)C(=O)O</smiles> is a 2-arylpropionic acid that is 2-phenylpropionic acid carrying a hydroxy substituent at position 3 on the benzene ring. It is a member of phenols and a 2-arylpropionic acid. It derives from a hydratropic acid.
The molecule <smiles>C1=CC2=C(C=C1O)O[C@@H](C(=O)N2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside having (R)-2,4,7-trihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent. It is a beta-D-glucoside, a cyclic hydroxamic acid and a benzoxazine. It derives from a TRIBOA.
The molecule <smiles>C[C@H]1C/C(=C/[C@H]([C@H](OC(=O)[C@H]([C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=CNC3=CC=CC=C32)C4=CC=C(C=C4)O)OC)C)C)/C</smiles> is a chondramide that is chondramide C in which the pro-S hydrogen at position 2 of the beta-tyrosine residue is replaced by a methoxy group. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols.
The molecule <smiles>CN1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by combining equimolar amounts of (R,R)-asenapine and maleic acid. It contains a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine maleate.
The molecule <smiles>CSC(=NC1=CC=C(C=C1)Cl)N[N+]2=CC=CC=C2</smiles> is N'-(4-chlorophenyl)-N-(1-pyridin-1-iumyl)carbamimidothioic acid methyl ester. It is also related to or classified as organochlorine compound .
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C)OC[C@@H](C(C)C)O</smiles> is a hydroxy seco-steroid that is calciol with C-22 replaced with an oxygen atom, and additional hydroxy groups at positions 1 and 24. It has a role as a metabolite. It is a triol, an ether and a hydroxy seco-steroid. It derives from a calciol.
The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccccc1</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5 and 7 and a prenyl group at position 8 respectively. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-triphosphate having 8-oxo-7,8-dihydroguanine as the nucleobase. It has a role as a mutagen. It is a conjugate acid of an 8-oxo-dGTP(3-).
The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. Its functional parent is alpha-D-Glcp-(1->3)-beta-D-Galp. Its functional parent is alpha-D-Glcp-(1->2)-beta-D-Galp. It is also related to or classified as trisaccharide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC/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</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 (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-).
The molecule <smiles>C=CCSSCC=C</smiles> is an organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. It has a role as an antineoplastic agent, an antifungal agent and a plant metabolite.
The molecule <smiles>CCCCCC=CCC=CCC=CCC#CCCCC(=O)O</smiles> is a trienoic fatty acid, that is icosanoic acid containing double bonds at positions 8, 11 and 14 and a triple bond at position 5. It has a role as a mouse metabolite. It is an acetylenic fatty acid, a trienoic fatty acid and a long-chain fatty acid.
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)Cl)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(3,4-dichlorobenzyl)-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>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid in which the hydroxy group is located at the 17S-position. The 17S-oxygenated product of omega-6-DPA which possesses anti-inflammatory activity. It has a role as a human xenobiotic metabolite. It is a hydroxydocosapentaenoic acid and a secondary allylic alcohol.
The molecule <smiles>CC1=CC2=C3C(=C1C)C(CC=[N+]3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)N=C(NC4=O)[O-])(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMN; major species at pH 7.3. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has a role as a cofactor. It derives from a FMN(3-). It is a conjugate base of a prenyl-FMN.
The molecule <smiles>CCCCCCCCCC(=O)CC(O)=O</smiles> is 3-oxolauric acid. Its functional parent is dodecanoic acid. It is a conjugate acid of 3-oxododecanoate. It is also related to or classified as 3-oxo fatty acid.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Haploside d. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]1CO</smiles> is A branched amino tetrasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranosyl and 2-acetamido-beta-D-glucopyranosyl groups, respectively. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C=CC(O2)(C)C)C</smiles> is a member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by hydroxy groups at positions 6, 10 and 11, geminal methyl groups at position 3 and a prenyl group at position 5. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO</smiles> is 4-chloro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)C(F)(F)F</smiles> is a fatty acid derivative that is arachidonic acid in which the OH part of the carboxy group has been replaced by a trifluoromethyl group It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor. It is an organofluorine compound, a ketone, an olefinic compound and a fatty acid derivative. It derives from an arachidonic acid.
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=CN1)C(=O)O</smiles> is a quaternary ammonium ion obtained by the protonation of the carboxy function of N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate acid of a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine.
The molecule <smiles>O=C1C(C2=CC(OC)=CC(=C2)O)=C(C)C[C@@H]1O</smiles> is (S)-alternariphent A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC(=CN=C1)C#N</smiles> is a nitrile that is pyridine substituted by a cyano group at position 3. It is a nitrile and a member of pyridines. It derives from a pyridine.
The molecule <smiles>OC=1C=C(CCN)C=CC1</smiles> is A primary amino compound that is 2-phenylethanamine substituted by a hydroxy group at position 3. It has the role of neurotransmitter. It has the role of human urinary metabolite. It is also related to or classified as tyramines, primary amino compound.
The molecule <smiles>CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC</smiles> is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have R configuration. It is a cGMP-activated K+ channel blocker. It has a role as a potassium channel blocker. It is a conjugate base of an ent-diltiazem(1+). It is an enantiomer of a diltiazem.
The molecule <smiles>OC(=O)\C=C\C(O)=O.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC</smiles> is the hemifumarate salt of aliskiren. It has the role of antihypertensive agent. It is also related to or classified as fumarate salt.
The molecule <smiles>C1CC[NH+]2[C@@H](C1)[C@H]3C[C@@H](C2O)[C@H]4CCCC(=O)N4C3</smiles> is an organic cation that is the conjugate acid of 17-hydroxylupanine, arising from protonation of the hemiaminal nitrogen; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 17-hydroxylupanine.
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=CC(=C(C(=C3O2)CC=C(C)C)OC)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7, isoprenyl groups at positions 4 and 5 and a methoxy group at position 6. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of xanthones and an aromatic ether.
The molecule <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=3O[C@]4([N@@+]([O-])(C(O)=C([C@H](CC)C)N(C4=O)O)OC3C=C2)[C@@H](CC)C)O)C5=CC=C(O)C=C5</smiles> is Episarcoviolin beta. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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)OCCCCCN)CO)O)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C</smiles> is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=O)C5)O)C(=O)O)OC2=O)O</smiles> is a gibberellin norketone in which the =O of the keto function in gibberellin A3 is replaced by a =CH2 methylidene group. It derives from a gibberellin A3.
The molecule <smiles>CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O</smiles> is a cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group. It is a monocarboxylic acid and a cephalosporin. It derives from a cephalosporanic acid.
The molecule <smiles>C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O</smiles> is the 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques.
The molecule <smiles>[C@H](CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)([C@@H](CCO)O)O</smiles> is A nucleobase analogue that is uracil substituted with a (1,4-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope. Its functional parent is uracil. It is also related to or classified as pyrimidone, nucleobase analogue.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC1=CC2=CC=CC=C2C=C1</smiles> is a tetradecanoate ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is a tetradecanoate ester, a member of naphthalenes and an aromatic ester. It derives from a 2-naphthol.