mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2CC(C1)=O)[H])(CC[C@@H]4O)[H])C)[H])C</smiles> is an androstanoid having a double bond at C-5, an oxo group at C-3 and a hydroxy group with beta-configuration at C-17.  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(5)-steroid . It is also related to or classified as C19-steroid, androstanoid.
The molecule <smiles>C([C@H](C([C@@H]([C@H](CO)O)O)=O)O)O</smiles> is A ketohexose that is 1,2,4,5,6-pentahydroxyhexan-3-one having L-xylo-configuration. It is also related to or classified as ketohexose .
The molecule <smiles>[Tl+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of thallium(III). It has the role of NMR chemical shift reference compound. It has the role of oxidising agent. It is also related to or classified as thallium molecular entity, inorganic nitrate salt.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=C(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(O)C=C5)CC=C(C)C)CO</smiles> is Hexandraside E. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(N1CCCCC1)/C=C/C=C\C2=CC(OC)=C(O)C=C2</smiles> is Feruperine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=CN(C2=N)C4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O</smiles> is hexaanion of 1-(5-phospho-D-ribosyl)-ATP. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-D-ribosyl)-ATP.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C=4C=C(OC)C(O)=C(O)C4)CO</smiles> is Laricitrin 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)CCS(O)=O</smiles> is A monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is replaced by a sulfino group. It is a conjugate acid of 3-sulfinatopropionate.  It is also related to or classified as organosulfinic acid . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([N+](CCC3=CC(=C2OC)OC)(C)C)[H]</smiles> is A aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of (S)-glaucine. It has the role of plant metabolite. Its functional parent is (S)-glaucine.  It is also related to or classified as quaternary ammonium ion . It is also related to or classified as aporphine alkaloid.
The molecule <smiles>CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1</smiles> is pyridaphenthion. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 6-hydroxy-2-phenylpyridazin-3-one. It is also related to or classified as organothiophosphate insecticide, pyridazinone, organic thiophosphate.
The molecule <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2</smiles> is an organic cation that is the conjugate acid of vancomycin, obtained by deprotonation of the carboxy group and protonation of the two amino functions; major species at pH 7.3. It is a conjugate acid of vancomycin. It is also related to or classified as organic cation.
The molecule <smiles>O=C1NC(C(=O)NC1CC2=CC=CC=C2)CC(O)=O</smiles> is L-cis-Cyclo(aspartylphenylalanyl). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is an  organofluorine compound that is  tributylamine in which all the hydrogens have been replaced by fluorine atoms. It has the role of blood substitute. It has the role of solvent. It has the role of greenhouse gas. Its functional parent is tributylamine. It is also related to or classified as organofluorine compound .
The molecule <smiles>O=C(NCCC(O)=O)C1=CC=C(N)C=C1</smiles> is 4-Aminobenzoyl-(beta)-alanine. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O</smiles> is a tetrapeptide composed of L-alanine, two L-leucine units, and L-threonine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-threonine.
The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O</smiles> is an amino hexasaccharide consisting of six N-formyl-alpha-D-perosamine residues linked (1->2) throughout. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([NH+](CCC3=CC(=C2OC)OC)C)[H]</smiles> is an organic cation that is the conjugate acid of (R)-glaucine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of (S)-glaucine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(C)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as short chain fatty acyl-CoA(4-) .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)C)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is Apigenin 7-(2''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=CC=CC(=C1)C=O</smiles> is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group. It has a role as a Brassica napus metabolite. It is a member of benzaldehydes and a monomethoxybenzene.
The molecule <smiles>CC(=O)CN</smiles> is A propanone consisting of acetone having an amino group at the 1-position. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is acetone. It is also related to or classified as propanones, methyl ketone.
The molecule <smiles>[O-]F</smiles> is A monovalent inorganic anion obtained by deprotonation of hypofluorous acid. It is also related to or classified as fluorine oxide, fluorine oxoanion, monovalent inorganic anion.
The molecule <smiles>[NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC</smiles> is an organic cation that is the conjugate acid of (R)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of (R)-tetrahydropapaverine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)O)O)O</smiles> is an oligosaccharide sulfate consisting of 3-O-sulfo-beta-D-galactopyranose and -2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc, a N-acetyl-D-glucosamine and a 3-O-sulfo-beta-D-galactose.
The molecule <smiles>O1C(COC1C2=CC(OC)=C(O)C=C2)C</smiles> is 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C(C(=O)O)N(CC(=O)O)CC(=O)[O-]</smiles> is a NTA and a tricarboxylic acid monoanion. It is a conjugate base of a nitrilotriacetic acid. It is a conjugate acid of a nitrilotriacetate(2-).
The molecule <smiles>OC1O[C@H](COP(OP(=O)(OP(=O)([O-])[O-])[O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from D-ribose 5-triphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>N[C@@H](CS)C(=O)NCC(O)=O</smiles> is A dipeptide consisting of glycine having an L-cysteinyl attached to its alpha-amino group. It is an intermediate metabolite in glutathione metabolism. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C</smiles> is pimobendan. It has the role of vasodilator agent. It has the role of cardiotonic drug. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is also related to or classified as benzimidazoles, pyridazinone.
The molecule <smiles>[NH+]1([C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> is an organic cation that is the conjugate acid of (R)-laudanosine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of (R)-laudanosine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3NC5=CC(=CC(=C5)OC)OC)OC</smiles> is a sulfonamide obtained by formal condensation of the sulfonic acid group of 4-[(3-methoxy-4-methylbenzoyl)amino]benzenesulfonic acid with the primary aromatic amino group of N-(3,5-dimethoxyphenyl)quinoxaline-2,3-diamine. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an antineoplastic agent and a mTOR inhibitor. It is a sulfonamide, a quinoxaline derivative, an aromatic amine, a member of benzamides and an aromatic ether.
The molecule <smiles>P1(OC2[C@](O1)([C@@H](O[C@@H]2CO)N3C=CC(=NC3=O)N)[H])(O)=O</smiles> is Cytidine 2',3'-cyclic monophosphoric acid. It is also related to or classified as 2',3'-cyclic pyrimidine nucleotide.
The molecule <smiles>O(C(CO)C)CC(O)C</smiles> is Polypropylene glycol (m w 1,200-3,000). It is also related to or classified as secondary alcohol .
The molecule <smiles>O(C1C(O)C(O)C(OC1C)OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> is Acinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylgalactose derivative.
The molecule <smiles>C1C=NN=C1</smiles> is 4H-pyrazole. It is a conjugate acid of 4H-pyrazol-4-ide. It is also related to or classified as pyrazole .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7([C@@H]([C@@H]([C@@]56[H])O)O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of beta-muricholic acid. Its functional parent is beta-muricholic acid. It is a conjugate acid of beta-muricholoyl-CoA(4-). It is also related to or classified as choloyl-CoAs.
The molecule <smiles>CNc1ccc(c(C(O)=O)c1N)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is DAF-FM dye. It has the role of fluorochrome. It is also related to or classified as xanthene dye.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O</smiles> is the doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3. It is a conjugate acid of kanamycin A 3'-phosphate. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])O)[O-]</smiles> is a phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrocatechol.
The molecule <smiles>C[C@@H](CO)C(O)=O</smiles> is (S)-3-hydroxyisobutyric acid. It is a conjugate acid of (S)-3-hydroxyisobutyrate. It is also related to or classified as 3-hydroxyisobutyric acid .
The molecule <smiles>[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O</smiles> is organic potassium salt of benzylpenicillin. It is also related to or classified as organic potassium salt.
The molecule <smiles>CCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O</smiles> is an organic cation that is the conjugate acid of tetradecaphytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is an ammonium ion derivative, an organic cation and a sphingoid base(1+). It is a conjugate acid of a tetradecaphytosphingosine.
The molecule <smiles>C(\C=C/C=C/[C@H](CCCC(=O)[O-])O)/C=C\C/C=C\CCCCC</smiles> is an icosanoid anion that is the conjugate base of 5(S)-HETE, obtained by deprotonation of the hydroxy 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 HETE anion, hydroxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(CC[C@@]56[H])[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allodeoxycholic acid. Its functional parent is allodeoxycholic acid. It is a conjugate acid of allodeoxycholoyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>C=1(C(=C(C=C(C1)O)C/C=C/C=C/CCCC)C(=O)OC=2C=C(C(=C(C2)C/C=C/C=C/CCCC)C([O-])=O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as benzoate ester.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(=O)C(C)(C)OC)\\C)\\C)/C=C/CC(C)(C)OC</smiles> is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone.
The molecule <smiles>C(C(N)(C)CO)(O)=O</smiles> is A hydroxy-amino acid that is serine which is substituted by a methyl group at position 2. It is also related to or classified as hydroxy-amino acid.
The molecule <smiles>FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl</smiles> is an organofluorine compound that is perfluorooctane in which a fluorine from each of the terminal trifluoromethyl groups has been replaced by a chlorine. It has the role of blood substitute.  It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as haloalkane.
The molecule <smiles>OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC=CC=C4</smiles> is 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C(OC)C2)CC</smiles> is Luteolin 7,3'-dimethyl ether 5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)COC6OC(C(O)C(O)C6O)C</smiles> is 5-Hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[S+](CCC(=O)C(=O)O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur. It has a role as an Escherichia coli metabolite. It is a sulfonium compound and an organic cation. It derives from a 4-methylthio-2-oxobutanoic acid. It is a conjugate acid of a S-adenosyl-4-methylthio-2-oxobutanoate.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allocholic acid. Its functional parent is allocholic acid. It is a conjugate acid of allocholoyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>OC(CCCC(O)=O)CC</smiles> is delta-hydroxy enanthoic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=3NC(=NC(=O)C3N=C2)N)(OC[C@H]4O[C@@H](N5C=CC(=NC5=O)N)[C@H](O)[C@@H]4O)([O-])=O</smiles> is an organophosphate oxoanion that is the conjugate base of guanylyl-(3'->5')-cytidine, obtained by deprotonation of the phosphate group. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(C/C=C/C=C/C=C(/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)OC(C[NH3+])=O)\C)C</smiles> is restricticin. Its functional parent is restrictinol. It is also related to or classified as oxanes.
The molecule <smiles>CCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br.[K+]</smiles> is an organic potassium salt having 2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate as the counterion. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains an ethyl eosin anion.
The molecule <smiles>[NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O</smiles> is conjugate base of (S)-2-amino-6-oxopimelic acid. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C</smiles> is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing two alpha-hydroxy substituents at position 3 and 12. It has the role of xenobiotic metabolite. It has the role of marine metabolite. It has the role of rat metabolite. It is a conjugate acid of allodeoxycholate.   It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as C24-steroid, allo-bile acid, 12alpha-hydroxy steroid.
The molecule <smiles>C=1(C(=C(C=C(C1C2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C/C=C/C=C/CCCC)C(=O)OC=3C=C(C(=C(C3)C/C=C/C=C/CCCC)C([O-])=O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as benzoate ester, monosaccharide derivative.
The molecule <smiles>O1C(=C(C=C1)C(OCC)=O)C2=CC=CC=C2</smiles> is Ethyl 2-phenyl-3-furancarboxylate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>CN(C)C1CSSC1</smiles> is toxin isolated from marine segmented worm, Lumbriconereis heterodopa. It is also the active insecticide of the proinsecticide thiocyclam. It has a role as a toxin and an insecticide.
The molecule <smiles>OC(=O)CN1CCN=C1N</smiles> is Cyclocreatine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Oc1cccc(c1O)S(O)(=O)=O</smiles> is A dihydroxybenzenesulfonic acid in which the hydroxy groups are located at positions 2 and 3. It is a conjugate acid of 2,3-dihydroxybenzenesulfonate. It is also related to or classified as dihydroxybenzenesulfonic acid.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C</smiles> is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has the role of marine metabolite. It has the role of human metabolite. It has the role of rat metabolite. It is a conjugate acid of allocholate.   It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as C24-steroid, allo-bile acid, 12alpha-hydroxy steroid.
The molecule <smiles>Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1</smiles> is the hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of sympathomimetic agent. It is also related to or classified as hydrobromide .
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)C)O[C@H](CO)C(O)=O)(=O)O)O)O)NC(=O)C)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)COP(=O)(OCCCCCN)O)O[C@H](CO)C(O)=O)NC(=O)C</smiles> is A tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage. Its functional parent is D-glyceric acid. It is also related to or classified as carbohydrate phosphate, tetrasaccharide derivative.
The molecule <smiles>C[C@H]1[C@@H](OC2=CC(=C(C=C12)O)OC)C3=CC=CC=C3</smiles> is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a methyl group at position 3 and a phenyl group at position 2. Isolated from Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a member of 1-benzofurans, an aromatic ether and a member of phenols.
The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is perfluorodecane. It is also related to or classified as fluoroalkane . It is also related to or classified as fluorocarbon .
The molecule <smiles>C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]</smiles> is an organic bromide salt having (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane as the counterion. Used (in the form of the hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a bronchodilator agent and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt.
The molecule <smiles>O=C1N2[C@@](CCC2)(C(=O)N[C@H]1CCC(O)=O)[H]</smiles> is Cyclo(Pro-Glu). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.