mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC(=S)NCC2CCCO2)Br</smiles> is 3-bromo-4-methyl-N-[(2-oxolanylmethylamino)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>Oc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O</smiles> is A flavonoid oxoanion arising from deprotonation of the sulfate and 7-hydroxy groups of quercetin 3,4'-bissulfate; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion . It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>N[C@@H](CS)C([O-])=O</smiles> is the L-enantiomer of cysteinate(1-). It has the role of fundamental metabolite. It is a conjugate acid of L-cysteinate(2-). It is also related to or classified as cysteinate(1-) . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O</smiles> is alpha-muramic acid. Its functional parent is alpha-D-glucosamine. It is also related to or classified as 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose .
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)O)COC</smiles> is a diterpene alkaloid with formula C23H37NO6 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a secondary alcohol, a tertiary alcohol, a tertiary amino compound, a diether and a tetrol. It derives from a hydride of an aconitane.
The molecule <smiles>O=C(OC)CCCCCCCCCCCC</smiles> is methyl tridecanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OC)C(=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A 2-hydroxy steroid that is 2-hydroxyestrone in which the hydroxy group at position 3 has been converted to the corresponding methyl ether. Its functional parent is 2-hydroxyestrone. It is also related to or classified as 17-oxo steroid . It is also related to or classified as aromatic ether, 2-hydroxy steroid.
The molecule <smiles>COC1=CC(=CC(=C1)O)CCCCCCC/C=C\\C/C=C\\CC=C</smiles> is a phenol compound having a methoxy substituent at the 3-position and a 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position. It is a monomethoxybenzene and a member of phenols. It derives from a resorcinol.
The molecule <smiles>C(CCC([O-])=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C=C\C/C=C\CC</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CCCCN(CCCC)CC(CN1C2=CC=CC=C2C(=O)C3=CC=CC=C31)O</smiles> is 10-[3-(dibutylamino)-2-hydroxypropyl]-9-acridinone. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>[NH3+][C@@H](CS)C([O-])=O</smiles> is L-cysteine zwitterion. It is a conjugate acid of L-cysteinate(1-). It is also related to or classified as cysteine zwitterion .
The molecule <smiles>CCC(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 short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxybutanoyl-CoA.
The molecule <smiles>O=C(OC)CCCCCCCCC</smiles> is methyl decanoate. It is also related to or classified as fatty acid methyl ester . It is also related to or classified as decanoate ester .
The molecule <smiles>CNC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OCCOCCOCC[18F]</smiles> is a member of the class of stilbenoids in which the para-hydrogens of stilbene are replaced by methylamino and 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy) groups. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is a stilbenoid, a substituted aniline, a secondary amino compound, a (18)F radiopharmaceutical, a polyether and an aromatic ether.
The molecule <smiles>OC(=O)CC(=O)CC(=O)\C=C\C(O)=O</smiles> is 4-fumarylacetoacetic acid. Its functional parent is oct-2-enedioic acid. It is a conjugate acid of 4-fumarylacetoacetate(2-). It is also related to or classified as dicarboxylic fatty acid, oxo dicarboxylic acid, beta-diketone.
The molecule <smiles>[C@@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N</smiles> is A glycosylsphingoid consisting of sphingosine having an alpha-D-galactosyl residue attached at the 1-position. Its functional parent is sphingosine. Its functional parent is sphing-4-enine. It is also related to or classified as glycosylsphingoid.
The molecule <smiles>C1CC(C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=N4)O</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A linear amino tetrasaccharide comprising a (1->3), (1->4), (1->3) sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino sugar, amino tetrasaccharide.
The molecule <smiles>OC(=O)C[C@@H](N)C</smiles> is L-3-Aminobutyric acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C(=O)O)OP(=O)(O)O</smiles> is the phosphoric acid monoester resulting from formal condensation of the alcohol group of lactic acid with phosphoric acid.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O</smiles> is A synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has the role of antineoplastic agent. It has the role of GnRH antagonist. It is also related to or classified as oligopeptide .
The molecule <smiles>O1[C@]2([C@@](OC(=O)C3=C(C=4C(C(OC2([H])[H])=O)=C(C(O[H])=C(O[H])C4O[H])[H])C(O[H])=C(O[H])C(O[H])=C3OC5=C(C(C(O[C@@]6(O[C@]7([C@@](OC(=O)C=8C(C=9C(C(OC7([H])[H])=O)=C(C(O[H])=C(O[H])C9O[H])[H])=C(O[H])C(O[H])=C(O[H])C8[H])([C@@]%10(OC(=O)C=%11C(C=%12C(C(O[C@]%106[H])=O)=C(C(O[H])=C(O[H])C%12O[H])[H])=C(O[H])C(O[H])=C(O[H])C%11[H])[H])[H])[H])[H])=O)=C(C(O[H])=C5O[H])[H])[H])([C@@]%13(OC(=O)C=%14C(C=%15C(C(O[C@]%13([C@@]1(OC(=O)C%16=C(C(O[H])=C(O[H])C(O[H])=C%16[H])[H])[H])[H])=O)=C(C(O[H])=C(O[H])C%15O[H])[H])=C(O[H])C(O[H])=C(O[H])C%14[H])[H])[H])[H]</smiles> is is trimer of casuarictin linked by sanguisorbic acid ester groups between glucopyranose moieties. It contributes to the antioxidant capacity of raspberries. It is also related to or classified as ellagitannin.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=CC3=CC(O)=CC(O)=C3)C(O)=O</smiles> is Resveratrol 4'-O-D-glucuronide. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)[C@@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-galactosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CC[C@@H]1CNC(=O)C(=C1O)C(=O)C</smiles> is a member of the class of piperidones that is piperidine-2,4-dione substituted by an ethyl group at position 5 and a 1-hydroxyethylidene group at position 3 (the (3E,5R-stereoisomer). It has been isolated from the solid-fermentation culture of Chaetomium globosum. It has a role as a Chaetomium metabolite.
The molecule <smiles>O=C(C1(C(O[Na])=O)OC2=CC=C(C[C@H](NC[C@@H](C3=CC=CC(Cl)=C3)O)C)C=C2O1)O[Na]</smiles> is cL316243 is a highly potent selective beta-3-adrenoceptor agonist with a EC50 of 3 nM, but is an extremely poor to beta1/2- receptors. It is also related to or classified as organic molecular entity.
The molecule <smiles>[O-]C(CC/C=C\CC/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> is A docosanoid anion that is the conjugate base of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxydocosahexaenoate.
The molecule <smiles>CCCNC(=O)N1[C@H]([C@@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> is (2R,3S)-6-[cyclohexyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O</smiles> is triphosphate(4-). It is a conjugate acid of triphosphate(5-). It is also related to or classified as triphosphate ion.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=C(OCC=C=C)C=C2)=O)CC(C)C)C)CC3=CC=C(OCC=C=C)C=C3)CC(C)C)C</smiles> is Pseudoxylallemycin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)C(O)=C(OC)C(O)=C2</smiles> is Jaceidin. 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=C1/C=C\\2/C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 7, 3' and 4' respectively. It has a role as a radical scavenger and a plant metabolite. It derives from an aurone.
The molecule <smiles>C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@H]4C(=O)[O-])O)C)[H]</smiles> is A steroid acid anion that is the conjugate base of 4alpha-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 4-carboxyzymosterol(1-) .
The molecule <smiles>C1=CC(=C2C(=C1O)CC(=CCCC(=CC2)C([O-])=O)C)O</smiles> is major microspecies at pH 7.3. Its functional parent is hydroxywigandol. It is also related to or classified as hydroquinones .
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA.
The molecule <smiles>ClCC#CCOC(=O)Nc1cccc(Cl)c1</smiles> is A carbamate ester that is 4-chlorobut-2-yn-1-yl ester of N-(3-chlorophenyl)carbamic acid. A herbicide, it is no longer approved for use within the European Community. It has the role of herbicide.  It is also related to or classified as acetylenic compound . It is also related to or classified as carbamate ester, monochlorobenzenes.
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=CC=C4)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-phenylpropanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-phenylpropanoyl-CoA.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O</smiles> is guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage. It has a role as a biomarker.
The molecule <smiles>C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C(=O)[O-])C)O)C)[H]</smiles> is A 3beta-hydroxy-4alpha-methylsteroid-4beta-carboxylate resulting from the deprotonation of the carboxy group of 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid. The major species at pH 7.3. It is also related to or classified as 3beta-hydroxy-4alpha-methylsteroid-4beta-carboxylate .
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>OC(=O)C1CCCNC1</smiles> is A piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group. It is also related to or classified as piperidinemonocarboxylic acid, beta-amino acid.
The molecule <smiles>COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=NC=C3</smiles> is an indole alkaloid that is the 9-methoxy derivative of canthin-6-one. Isolated from Eurycoma longifolia and Simaba multiflora, it exhibits cytotoxic activity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an indole alkaloid, an aromatic ether and an organic heterotetracyclic compound. It derives from a canthin-6-one.
The molecule <smiles>Cn1c2ccccc2c(=O)oc1=O</smiles> is A 3,1-benzoxazin-1,4-dione having an N-methyl substituent. It is also related to or classified as benzoxazine.
The molecule <smiles>C1C(OP(=O)(O1)O)CO</smiles> is the 1,2-cyclic phosphate derived from glycerol. It derives from a glycerol. It is a conjugate acid of a glycerol 1,2-cyclic phosphate(1-).
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-L-galactose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C(CO)N(CCO)CCO.Cl</smiles> is a hydrochloride obtained by combining triethanolamine with one equivalent of hydrogen chloride. It has a role as a surfactant. It contains a triethanolammonium.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](C[C@@H](O)[C@@H]3O)C)CO</smiles> is an amino trisaccharide consisting of 4,6-dideoxy-alpha-L-xylo-hexopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C=O)C)O)C)[H]</smiles> is A 3beta-hydroxy-4beta-formyl-4alpha-methylsteroid resulting from the formal oxidation of the 4beta-hydroxymethyl group of 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol to the corresponding formyl group. Its functional parent is 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol. It is also related to or classified as 3beta-hydroxy-4beta-formyl-4alpha-methylsteroid .
The molecule <smiles>C=1C=2[C@]3(CC[C@]4([C@]([C@@]3(CCC2C(=C(C1)O)OC)[H])(CC[C@@H]4O)[H])C)[H]</smiles> is A 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has the role of estrogen. It has the role of human metabolite. It has the role of rat metabolite. Its functional parent is 17beta-estradiol. It is also related to or classified as phenols . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as aromatic ether, 3-hydroxy steroid.
The molecule <smiles>ClC1=C(O)C=CC(=C1)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC3=CC=CC=C3)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H]([C@H](OC2=O)C(=O)N)NC(=O)[C@@H](NC(=O)/C=C\C=C\CCC)CC(=O)N)=O)C4=CC=C(O)C=C4)=O)CCCN)=O)[C@H](O)C)=O)C5=CC=C(O)C=C5)=O)C6=CC=C(O)C=C6)=O)[C@@H](O)C)=O)CCCN)C7=CC=C(O[C@H]8O[C@@H]([C@@H](O)[C@@H]([C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@@H]([C@@H]9O)O)CO)O)CO)C=C7)[C@H](O)C)C%10=CC=C(O)C=C%10)CC(C)C)C</smiles> is Ramoplanin A1. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>Cc1ncc(COP([O-])([O-])=O)c(N)n1</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-amino-2-methyl-5-phosphooxymethylpyrimidine; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O</smiles> is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cncc1NC(O)=O</smiles> is A 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring. It has the role of Escherichia coli metabolite. Its functional parent is carbamic acid. It is a conjugate acid of 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-). It is also related to or classified as 1-(phosphoribosyl)imidazole.
The molecule <smiles>C1=2C(=C(C=3O[C@]4(C(C3C1=C(C(=C(C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)OP(=O)(O)O)C)C)=O)/C=N/N5CCN(CC5)C)O)=O)C)C)O</smiles> is A member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a phosphono group. Its functional parent is rifampicin. It is a conjugate acid of 21-phosphorifampicin(2-).  It is also related to or classified as hydrazone .     It is also related to or classified as phosphate monoester . It is also related to or classified as rifamycins, N-iminopiperazine, N-methylpiperazine, cyclic ketal, semisynthetic derivative.
The molecule <smiles>C1=CC=C(C=C1)N2C(COC3=CC=CC=C3)=NN=C2SC=4C=CC(=C5C=CC=NC54)[N+]([O-])=O</smiles> is MIND4. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion obtained via deprotonation of the carboxy and phoisphate groups as well as protonation of the amino and guanidino groups of N-phospho-L-lombricine; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion, organophosphate oxoanion.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7S,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC(C)CCCCCCCCCCCC(=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 a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisoheptadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisoheptadecanoyl-CoA(4-).
The molecule <smiles>C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(CO)C)O)C)[H]</smiles> is A 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid that is 14-demethyllanosterol in which the methyl group at the 4beta position has been oxidised to the corresponding hydroxymethyl group. Its functional parent is 14-demethyllanosterol. It is also related to or classified as 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid .
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3C(=C(C(=NC4CCCCC4)S3)C(=O)N)N</smiles> is 2-[[(3-amino-4-carbamoyl-5-cyclohexylimino-2H-thiophen-2-yl)-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of all-trans-undecaprenyl diphosphate arising from deprotonation of the 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>C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl</smiles> is a benzothiadiazine, hydrogenated at positions 2, 3 and 4 and substituted with an aminosulfonyl group at C-7, a chloro substituent at C-6 and a dichloromethyl group at C-3 and with S-1 as an S,S-dioxide. A sulfonamide antibiotic, it is used as a diuretic to treat oedema (including that associated with heart failure) and hypertension. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide antibiotic.
The molecule <smiles>C1[C@]2([C@@]3(CC[C@H]4C(=C[C@]3(CC[C@@]2(C([C@@H]([C@@H]1O)O)(C)C)[H])C4)C)[H])C</smiles> is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries two alpha-configured hydroxy groups at C-2 and C-3. It has the role of plant metabolite. It is also related to or classified as ent-kaurane diterpenoid.
The molecule <smiles>OC1=C(CC=C)C=CC=C1C(O)=O</smiles> is 3-allyl-2-hydroxybenzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.