mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@]1(CC[C@H]2[C@H](C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C</smiles> is a carbotricyclic compound that is tetradecahydrophenanthrenewhich is substituted by an ethyl group at position 7 and by methyl groups at positions 1, 1, 4a, and 7 (the 4aR,4bS,7S,8aS,10aS isomer). It is a diterpene, a terpenoid fundamental parent and a carbotricyclic compound.
The molecule <smiles>COc1ccc2cc(ccc2c1)[C@H](C)CO</smiles> is an aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It is also related to or classified as aromatic ether.
The molecule <smiles>C([C@H](C(=O)C(=O)O)O)OP(=O)(O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, a carboxyalkyl phosphate, an oxoalkyl phosphate, a hydroxyalkyl phosphate and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a N-hexacosenoylsphingosine-1-phosphocholine consisting of sphingosine as the sphingoid base acylated at the N atom by a (17Z)-hexacosenoyl group. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
The molecule <smiles>CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5</smiles> is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a hepatitis C protease inhibitor and an antiviral drug. It is an oligopeptide, a member of pyrazines, a cyclopentapyrrole and a member of cyclopropanes.
The molecule <smiles>ONc1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> is A pyridine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has the role of drug metabolite. It has the role of allergen. Its functional parent is sulfanilamide.  It is also related to or classified as sulfonamide . It is also related to or classified as pyridines.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#19. It derives from an oscr#19. It is a conjugate acid of an oscr#19-CoA(4-).
The molecule <smiles>C[C@@]12CC[C@H]([C@]([C@H]1CCC(=C)[C@H]2CC3=C(C(=CC(=C3)Br)Br)O)(C)CCC(C(C)(C)Br)Cl)Br</smiles> is a dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 4-bromo-3-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a carbobicyclic compound, a dibromophenol and an organochlorine compound.
The molecule <smiles>CC(C)C(C(=O)O)NC</smiles> is an N-methylamino acid that is the N-methyl derivative of valine. It is a valine derivative and a N-methyl-amino acid.
The molecule <smiles>CC(C)C1=CC=C(C)CC1</smiles> is one of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the  double bonds are at the 1- and 3-positions of the p-menthane skeleton. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as monoterpene . It is also related to or classified as cyclohexadiene .
The molecule <smiles>C(CC(=O)O)[C@@H](C=O)N</smiles> is a 5-oxo monocarboxylic acid that is 5-oxopentanoic acid substituted by an amino group at position 4 (the 4S-stereoisomer). It has a role as an Escherichia coli metabolite. It is a gamma-amino acid, a 5-oxo monocarboxylic acid and a glutamic semialdehyde. It derives from a valeric acid. It is a conjugate acid of a (S)-4-amino-5-oxopentanoate. It is a tautomer of a (S)-4-amino-5-oxopentanoic acid zwitterion.
The molecule <smiles>O=Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1</smiles> is A pyrimidine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has the role of drug metabolite. It has the role of allergen. Its functional parent is sulfanilamide. It is also related to or classified as sulfonamide . It is also related to or classified as nitroso compound, pyrimidines.
The molecule <smiles>CCC(CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C</smiles> is a synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches. It has a role as a sympatholytic agent, a vasoconstrictor agent and a serotonergic antagonist. It is an ergot alkaloid and a monocarboxylic acid amide. It derives from a hydride of an ergoline.
The molecule <smiles>CC/C=C\\C/C=C\\C/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 a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O</smiles> is a member of the class of tetraphenes that is tetraphene-7,12-dione substituted by hydroxy groups at positions 1 and 8 and a methyl group at position 3. It has a role as a bacterial metabolite. It is a member of tetraphenes, a member of phenols and a member of p-quinones.
The molecule <smiles>ONc1ccc(cc1)S(=O)(=O)Nc1ncccn1</smiles> is A pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has the role of drug metabolite. Its functional parent is sulfanilamide. It is also related to or classified as sulfonamide . It is also related to or classified as pyrimidines.
The molecule <smiles>CC(C)C1=C(C2=C(C=C1)[C@]3(CCC(=O)C([C@@H]3CC2)(C)C)C)O</smiles> is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3 and 14 respectively by oxo and hydroxy groups. It is found in Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)[O-])OO)OO</smiles> is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> is an N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component. It is also related to or classified as N(4)-glycosyl-L-asparagine, glucosaminylamine.
The molecule <smiles>CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@H](C)CCCOC(=O)C</smiles> is a sesquiterpene lactone that is (3aS,4R,7aR)-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one with a methylidene at position C-3, a hydroxy at C-4, a methyl at C-6, and a (2S)-5-(acetyloxy)pentan-2-yl group at position C-5. A natural product found in Inula britannica var chinensis and Inula japonica. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpene lactone, an acetate ester and an organic heterobicyclic compound.
The molecule <smiles>CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)cc1C</smiles> is an imidazopyridine consisting of 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine having 4-(dimethylamino)-3-methylbenzyl, diphenylacetyl and carboxy and groups at positions 1, 5 and 6 respectively. It has the role of vasoconstrictor agent. It has the role of endothelin receptor antagonist. It has the role of angiotensin receptor antagonist. It is also related to or classified as imidazopyridine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of all-trans-octaprenyl diphosphate arising from deprotonation of all three diphosphate OH groups; major species at pH 7.3. It is also related to or classified as all-trans-polyprenyl diphosphate(3-).
The molecule <smiles>C=1OC(=CC1)[C@]2(OC(N(C2)C(C(Cl)Cl)=O)(C)C)[H]</smiles> is A 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone that has (S)-configuration. It is also related to or classified as 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone .
The molecule <smiles>ClCC(=O)C1=C(N(C=2C=C([N+]([O-])=O)C=CC2)C(=C1)C)C</smiles> is 2-Chloro-1-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]ethan-1-one. It has the role of anticoronaviral agent. It is also related to or classified as pyrroles.
The molecule <smiles>CC1=CC2=NNN=C2C=C1</smiles> is a member of the class of benzotriazoles that is 1H-benzotriazole substituted by a methyl group at position 5. It has a role as a xenobiotic and an environmental contaminant.
The molecule <smiles>CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> is A purine 2'-deoxyribonucleoside having O(6)-ethylguanine as the nucleobase. It is also related to or classified as purine 2'-deoxyribonucleoside .
The molecule <smiles>CSCCCCCCC/C=N/O</smiles> is a 8-(methylsulfanyl)octanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and an 8-(methylsulfanyl)octanal oxime.
The molecule <smiles>OC(C(O)=O)C(=O)C(O)=O</smiles> is 2-hydroxy-3-oxosuccinic acid. Its functional parent is succinic acid. It is a conjugate acid of 2-hydroxy-3-oxosuccinate(2-). It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as oxo dicarboxylic acid, C4-dicarboxylic acid.
The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@]([C@H](OC(=O)[C@@H](C(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)[C@@H](C)O)(C)O)C</smiles> is a macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a novapikromycin(1+).
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is A decaprenyl diphosphate having (E)-stereochemistry exclusively in the double bonds. It is a conjugate acid of all-trans-decaprenyl diphosphate(3-). It is also related to or classified as decaprenyl diphosphate . It is also related to or classified as all-trans-polyprenyl diphosphate.
The molecule <smiles>[63Cu]</smiles> is the stable isotope of copper with relative atomic mass 62.929601, 69.2 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as copper(0) .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC)CO)O)OP(=O)(O)OC(CO)CO)O)O)O</smiles> is a methyl glycoside that consists of methyl 3-(2-glycerylphospho)-beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. The core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen functionalized with a phosphoglycerol side chain. It is a beta-D-galactoside, a disaccharide derivative and a methyl glycoside.
The molecule <smiles>C1=CC(=CN=C1)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. It has a role as a human xenobiotic metabolite. It is a member of pyridines and a monocarboxylic acid.
The molecule <smiles>C(C[C@@H]([C@H](C(=O)[O-])O)C(=O)[O-])CC(=O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (-)-threo-isodihomocitric acid; major species at pH 7.3. It is a conjugate base of a (-)-threo-isodihomocitric acid.
The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)[C@@H](C)O</smiles> is meropenem in which the one of the two methyl groups attached to the amide nitrogen is replaced by hydrogen while the other is replaced by a 3-carboxyphenyl group. The sodium salt is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It has a role as an antibacterial drug. It is a carbapenemcarboxylic acid and a pyrrolidinecarboxamide. It is a conjugate acid of an ertapenem(1-).
The molecule <smiles>NCCCCCCOP(O)(=O)O[C@@H]1[C@@H](COP(O)(=O)Oc2ccc(C[C@H](N)C(O)=O)cc2)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an L-tyrosine derivative having a 3'-O-{[(6-aminohexyl)oxy](hydroxy)phosphoryl}uridine phosphate attached to the phenolic hydroxy group via a phosphoester linkage. It is also related to or classified as L-tyrosine derivative, uridine bisphosphate.
The molecule <smiles>OC(C=C)(C)C</smiles> is A tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3. It has the role of pheromone. It has the role of fragrance. It has the role of animal metabolite. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as olefinic compound.
The molecule <smiles>CCCCC(C)/C=C/C(=O)NC1=C[C@@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O</smiles> is an epoxide isolated from Streptomyces sp. E-1625. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and antibiotic. It has a role as an anti-inflammatory agent, an antimicrobial agent, an EC 3.4.22.36 (caspase-1) inhibitor and a bacterial metabolite. It is a cyclic ketone, an enol, an epoxide, a tertiary alcohol and a monocarboxylic acid amide.
The molecule <smiles>CCCCCC/C=C\\CCOS(=O)(=O)O</smiles> is a sulfuric ester of (3Z)-dec-3-en-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-dec-3-en-1-yl sulfate.
The molecule <smiles>CCC(C)NC</smiles> is a secondary aliphatic amine that is sec-butylamine substituted by a methyl group at the N atom. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a sec-butylamine.
The molecule <smiles>OC[C@@H](O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> is A carbohydrate acid which is the 2-(6-phosphono-alpha-D-mannoside) of D-glyceric acid. Its functional parent is 2-(alpha-D-mannosyl)-D-glyceric acid. It is a conjugate acid of 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate. It is also related to or classified as monocarboxylic acid, carbohydrate acid derivative.
The molecule <smiles>C[C@@H]1C(=O)C[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C</smiles> is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound, a 5-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11-oxopentalenate.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid taurine conjugate derived from 7-oxodeoxycholic acid. It is a bile acid taurine conjugate, a 3alpha-hydroxy steroid, a 7-oxo steroid, a 12alpha-hydroxy steroid and a monocarboxylic acid amide. It derives from a taurodeoxycholic acid. It is a conjugate acid of a 7-oxotaurodeoxycholate.
The molecule <smiles>COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=CC=C3Cl)C(F)(F)F)N4CCOCC4</smiles> is 5-[[[5-(2-chlorophenyl)-2-(trifluoromethyl)-3-furanyl]-oxomethyl]amino]-2-(4-morpholinyl)benzoic acid methyl ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>CCOC(=O)C[C@H](C1=CC=C(C=C1)O)NC(=O)[C@@H](CC2=C(NC3=CC=CC=C32)Br)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C/C(=C/[C@H](C)C[C@H](C)O)/C</smiles> is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a depsipeptide, a member of indoles, an organobromine compound and an ethyl ester.
The molecule <smiles>[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12</smiles> is an organic sodium salt that is the disodium salt of 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydroxanthen-9-yl)benzoic acid. It has the role of fluorescent dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin substituted by a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] residue at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a quercetin O-glucoside, a cinnamate ester and a disaccharide derivative. It derives from a trans-4-coumaric acid.
The molecule <smiles>S1C(NC(=O)/C=C/C=2SC=CC2)=C(C(C3=CC=CC=C3)=C1)C(=O)O</smiles> is (E)-4-Phenyl-2-(3-(thiophen-2-yl)acrylamido)thiophene-3-carboxylic acid. It has the role of anticoronaviral agent. It is also related to or classified as thiophenecarboxylic acid.
The molecule <smiles>COC1=CC(=C(C=C1)OC)C(CNC(=O)C[NH3+])O</smiles> is an ammonium ion resulting from the protonation of the primary amino group of midodrine. It is a conjugate acid of a midodrine.
The molecule <smiles>NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> is A tripeptide consisting of three tyrosine residues each of which is substituted at the 3- and 5-positions by iodine. It is also related to or classified as organoiodine compound . It is also related to or classified as tripeptide .
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N=C(NC2=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of two of the the three diphosphate OH groups of guanosine 5'-diphosphate. It is a conjugate base of a GDP. It is a conjugate acid of a GDP(3-).
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3OC(C)(C)C=Cc3cc21</smiles> is A benzofuropyranochromene that is 3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene substituted at positions 7a and 10 by hydroxy groups and at position 3 by a gem-dimethyl group. It has the role of phytoalexin. It is also related to or classified as benzofuropyranochromene.
The molecule <smiles>COC(CNC(=O)N)C[Hg]Cl</smiles> is urea in which one of the hydrogens is substituted by a 3-chloromercury-2-methoxyprop-1-yl group. It was formerly used as a diuretic, but more potent and less toxic drugs are now available. Its radiolabelled ((197)Hg, (203)Hg) forms were used in diagnostic aids in renal imaging and brain scans. It has a role as a diuretic and a diagnostic agent. It is an organomercury compound and a member of ureas.
The molecule <smiles>CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1</smiles> is A synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Disc and Nle-NMeBn residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>C([C@H](C(=O)C(=O)[O-])O)O</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of (R)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3,4-dihydroxy-2-oxobutanoic acid. It is an enantiomer of a (S)-3,4-dihydroxy-2-oxobutanoate.
The molecule <smiles>OCCN(CCO)CCO</smiles> is A tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group. It has the role of surfactant. It has the role of buffer. Its functional parent is triethylamine. It is also related to or classified as amino alcohol, triol, tertiary amino compound.
The molecule <smiles>[H]C(=O)C(O)C(O)=O</smiles> is 2-hydroxy-3-oxopropanoic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is propionic acid. It is a conjugate acid of 2-hydroxy-3-oxopropanoate. It is also related to or classified as aldehyde . It is also related to or classified as 3-oxo monocarboxylic acid, 2-hydroxy monocarboxylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CO)C(=O)O</smiles> is the L-stereoisomer of N-(2,4-dinitrophenyl)serine, an L-serine derivative having a 2,4-dinitrophenyl) substituent on nitrogen. It is a C-nitro compound and a L-serine derivative. It contains a hydroxymethyl group.
The molecule <smiles>OC[C@@H](O)CS(O)(=O)=O</smiles> is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of (2S)-propane-1,2-diol by a sulfonic acid group. It is a conjugate acid of (2R)-3-sulfopropanediol(1-). It is also related to or classified as 3-sulfopropanediol .
The molecule <smiles>CC(CCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)[O-])O)O</smiles> is a thromboxane anion that is the conjugate base of 19-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a thromboxane A2(1-). It is a conjugate base of a 19-hydroxythromboxane A2.
The molecule <smiles>[H+].[H+].CC1=C2C=C(C=CC2=C3C=CC(=CC3=[N+]1CCCNCCNCCC[N+]4=C5C=C(C=CC5=C6C=CC(=CC6=C4C7=CC=CC=C7)N)N)N)N.[Cl-].[Cl-].[Cl-].[Cl-]</smiles> is a hydrochloride. It has a role as an intercalator and a fluorochrome. It contains an ethidium homodimer tetracation. It derives from an ethidium.