mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H]C(=O)c1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> is A cyclic tetrapyrrole that consists of porphyrin bearing several substituents including methyl, vinyl, formyl, hydroxy and hydroxyalkatrienyl. The parent of the class of cytoporphyrins. It is a conjugate acid of cytoporphyrinate. It is also related to or classified as cytoporphyrins.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@@H](CO)O)O)O)O)O</smiles> is a disaccharide that is D-mannitol in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. It is an O-acyl carbohydrate and an alpha-L-fucoside. It derives from a D-mannitol.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C=C3</smiles> is Agestricin D. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\C=C\[C@H](C)[C@H](C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is Camphoratin I. It has the role of metabolite. It is also related to or classified as ergostanoid.
The molecule <smiles>CC(C([O-])=O)c1cccc(Oc2ccccc2)c1</smiles> is the conjugate base of fenoprofen. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)O)OC(=O)C(C)C)O)O)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and an enoate ester. It derives from a tiglic acid and an isobutyric acid.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2O)C3=CC(O)=C(OC)C=C3</smiles> is 5,3'-Dihydroxy-6,7,4'-trimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1COCCN1C2=NC(=C(S2)C=NNC(=O)C3=CC=CC=C3Cl)C4=CC=CC=C4</smiles> is 2-chloro-N-[[2-(4-morpholinyl)-4-phenyl-5-thiazolyl]methylideneamino]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H][C@@]12CCC3=C(C(=O)C[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CCC(=O)[C@H]2C</smiles> is Camphoratin H. It has the role of metabolite. It is also related to or classified as ergostanoid.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)CO)O)O)CO)OS(=O)(=O)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
The molecule <smiles>CC(C)OC(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)C(C)(C)C</smiles> is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]acetic acid propan-2-yl ester. It is also related to or classified as isopropyl ester . It is also related to or classified as triazoles.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)=C(O)C(OC)=C(O)C2OC</smiles> is 5,7,4'-Trihydroxy-3,6,8,3'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is Camphoratin G. It has the role of metabolite. It is also related to or classified as bile acid.
The molecule <smiles>C[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C=C3)O[C@H](C)[C@H](C4=CC(=C(C=C4)O)OC)O)OC)O)OC</smiles> is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)=C(O)C(OC)=C(O)C2OC</smiles> is 5,7,3'-Trihydroxy-3,6,8,4'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> is Camphoratin F. It has the role of metabolite. It is also related to or classified as bile acid.
The molecule <smiles>OCCCCCCCCCCCC([O-])=O</smiles> is the conjugate base of 12-hydroxylauric acid. It is also related to or classified as omega-hydroxy-medium-chain fatty acid anion .
The molecule <smiles>C=1(C(=CC(Cl)=CC1Cl)Cl)OC=2C=CC(=CC2)[N+]([O-])=O</smiles> is chlornitrofen. It has the role of herbicide. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is also related to or classified as chlorobenzenes, aromatic ether, C-nitro compound.
The molecule <smiles>CCC(/C=C/C=C\\C=C\\C(C/C=C\\C=C\\C(CCCCCC(=O)O)O)O)O</smiles> is a docosanoid that is (8E,10Z,14E,16Z,18E)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 13 and 20. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T1(1-).
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)=C(O)C(O)=C(OC)C2OC</smiles> is 5,6,3'-Trihydroxy-3,7,8,4'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> is Camphoratin E. It has the role of metabolite. It is also related to or classified as bile acid.
The molecule <smiles>[H]C12CCC3CCCCC3(C)C2([H])CCC4(C(=CC(O)(O)OS(=O)(=O)O)CCC14[H])C</smiles> is A pregnenetriol that is sulphated at 1 of the 3 hydroxy positions at position 22. It is also related to or classified as steroid sulfate.
The molecule <smiles>C[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@H](C)[C@H]([C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)O)C)C</smiles> is a member of the class of hopanoids that is bacteriohopane-30,31,32,33,34-pentol carrying additional methyl and amino substituents at positions 3 and 35 respectively. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a pentol.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3</smiles> is 5,3',4'-Trihydroxy-3,6,7,8-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)NC(=O)C)C3CC3</smiles> is N-(4-acetamidophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is Camphoratin D. It has the role of metabolite. It is also related to or classified as cholanoid.
The molecule <smiles>CC(=CCC1=C(C=C(C2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)[O-])C</smiles> is the oxoanion obtained by selective deprotonation of the 7-hydroxy group of kievitone; major species at pH 7.3. It is a conjugate base of a kievitone.
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7. It has a role as an antimutagen, an antioxidant and a metabolite. It is a trihydroxyflavanone and a secondary alpha-hydroxy ketone.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=C(O)C=C(O)C=C3</smiles> is 5,2',4'-Trihydroxy-3,6,7,8-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is Camphoratin C. It has the role of metabolite. It is also related to or classified as cholanoid.
The molecule <smiles>C=1[C@H](OCC(C1O)=O)CO</smiles> is A 3-pyranone with a 4,5-double bond carrying a hydroxy group at position 4 and a hydroxymethyl group at position 6. It is a conjugate acid of ascopyrone M(1-).  It is also related to or classified as anhydrohexose . It is also related to or classified as deoxyketohexose . It is also related to or classified as 3-pyrones.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)[C@H](CO)O)O)OP(=O)(O)OCCN)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a branched octasaccharide phosphate made up from two D-galactose residues, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester.
The molecule <smiles>C1CCC(CC1)NC(=O)C2=NOC3=C2CCCCC3</smiles> is N-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(OC)=C2OC</smiles> is Hibiscetin 3,7,8,4'-tetramethyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is Camphoratin B. It has the role of metabolite. It is also related to or classified as cholanoid.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1C[C@H](C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O</smiles> is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional hydroxy group at the 15beta-position. It is a 3beta-hydroxy steroid and a 15beta-hydroxy steroid.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C=3C=C(OC)C(OC)=C(O)C3)C(O)=CC(O)=C2OC</smiles> is Hibiscetin 3,8,3',4'-tetramethyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is Camphoratin A, (rel)-. It has the role of metabolite. It is also related to or classified as bile acid.
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is N-(3-methoxyphenyl)-3-(4-nitrophenyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CCCCCCCCC[C@@H](O)CC(O)=O</smiles> is the (R)-enantiomer of 3-hydroxylauric acid. An intermediate in fatty acid biosynthesis. It has the role of human metabolite. It is also related to or classified as 3-hydroxylauric acid . It is also related to or classified as (3R)-3-hydroxy fatty acid .
The molecule <smiles>CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br</smiles> is a tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a tertiary amino compound and an organobromine compound. It contains a bromazine hydrochloride.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C=3C(O)=CC(O)=C(OC)C3)C(O)=CC(OC)=C2OC</smiles> is 5,2',4'-Trihydroxy-3,7,8,5'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c2OC(C)(C)C=Cc2c1O</smiles> is Yungensin F. It has the role of metabolite. It is also related to or classified as 1-benzopyran.
The molecule <smiles>C1=CC=C(C=C1)C=CC=NNC2=CC(=C(C=C2)Cl)C(=O)O</smiles> is 2-chloro-5-(2-cinnamylidenehydrazinyl)benzoic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as benzoic acids.
The molecule <smiles>NNCCO</smiles> is 2-hydrazinoethanol. It has the role of herbicide. Its functional parent is ethanol. It is also related to or classified as hydrazines .
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-caffeic acid. The major specides at pH 7.3. It derives from a trans-caffeate. It is a conjugate base of a 4-O-beta-D-glucosyl-trans-caffeic acid.
The molecule <smiles>[51Cr]</smiles> is A synthetic radioactive isotope of chromium having a half-life of 27.7 days and decaying by electron capture with emission of gamma rays (0.32 MeV); it is used to label red blood cells for measurement of mass or volume, survival time, and sequestration studies, for the diagnosis of gastrointestinal bleeding, and to label platelets to study their survival. It has the role of radioactive label. It is also related to or classified as chromium atom .
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C=3C(O)=CC(OC)=C(O)C3)=C(O)C(OC)=C(OC)C2</smiles> is 5-O-Demethylapulein. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCC(=O)c1c(O)c(C\C=C(/C)CCC=C(C)C)c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O</smiles> is Yungensin E. It has the role of metabolite. Its functional parent is phloroglucinol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCCCC(O)CC([O-])=O</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is dodecanoate. It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as 3-hydroxy fatty acid anion .
The molecule <smiles>Oc1cccc(-c2ccc(Cl)cc2)c1O</smiles> is A member of the class of hydroxybiphenyls that is catechol in which the hydrogen at position 3 is replaced by a p-chlorophenyl group. Its functional parent is biphenyl-2,3-diol. Its functional parent is 4-chlorobiphenyl. It is also related to or classified as diol . It is also related to or classified as hydroxybiphenyls . It is also related to or classified as catechols . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>CCCCCCCCCC[C@@H](O)C(O)=O</smiles> is the (R)-enantiomer of 2-hydroxylauric acid. It is also related to or classified as 2-hydroxydodecanoic acid .
The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is a member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has a role as a human metabolite, a psychotropic drug, a neuroprotective agent, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a member of phosphocholines and a member of nucleotide-(amino alcohol)s. It derives from a CDP. It is a conjugate base of a CDP-choline(1+).
The molecule <smiles>C12=CC=CC=C1NC(=C2)C(=O)N[C@@H](CC=3C=CC=C(C3)F)C(N[C@H](C(=O)[H])C[C@H]4C(NCC4)=O)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.72 muM). It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as aldehyde . It is also related to or classified as oligopeptide .  It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as monofluorobenzenes . It is also related to or classified as indolecarboxamide.
The molecule <smiles>O1C(C=2C(OC)=CC(OC)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,5'-Trihydroxy-3,6,2',4'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCC(=O)c1c(O)c(CC=C(C)C)c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O</smiles> is Yungensin D. It has the role of metabolite. Its functional parent is phloroglucinol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCCCC(O)CC(O)=O</smiles> is A medium-chain fatty acid that is the 3-hydroxylated derivative of lauric acid;  associated with fatty acid metabolic disorders. Its functional parent is dodecanoic acid. It is a conjugate acid of 3-hydroxylaurate. It is also related to or classified as medium-chain fatty acid . It is also related to or classified as 3-hydroxy fatty acid .
The molecule <smiles>C1CC(CCC1C[NH3+])C(=O)OC2=CC=C(C=C2)CCC(=O)[O-]</smiles> is zwitterionic form of cetraxate arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a cetraxate.
The molecule <smiles>CCOC(=O)C1=CC2=C(N1CC(=O)NCCC3=CC=CC=C3)C=C(S2)C</smiles> is 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O1C(C=2C(OC)=CC(OC)=C(O)C2)=C(OC)C(=O)C=3C1=CC(OC)=C(O)C3O</smiles> is 5,6,5'-Trihydroxy-3,7,2',4'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(CCC=C(C)C)Oc12</smiles> is Yungensin C. It has the role of metabolite. It is also related to or classified as butanone.
The molecule <smiles>CC(C=C)(C=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(2-formyl-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isoscutellarein attached to a beta-D-glucopyranosyl moiety at position 6 via a C-glycosidic linkage. Isolated from the rhizomes of Iris pseudopumila, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from an isoscutellarein.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(O)=C(OC)C(O)=C3</smiles> is Gardenin E. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(C)Oc12</smiles> is Yungensin B. It has the role of metabolite. It is also related to or classified as 1-benzopyran.
The molecule <smiles>CCOC(=O)CC(C1=CC=CC=C1Cl)NC2=NC(=NC(=N2)N3CCOCC3)N4CCOCC4</smiles> is 3-[[4,6-bis(4-morpholinyl)-1,3,5-triazin-2-yl]amino]-3-(2-chlorophenyl)propanoic acid ethyl ester. It is also related to or classified as 1,3,5-triazines, aromatic amine.
The molecule <smiles>CCCCCCCCCC[C@H](O)C(O)=O</smiles> is the (S)-enantiomer of 2-hydroxylauric acid. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid . It is also related to or classified as 2-hydroxydodecanoic acid .
The molecule <smiles>CCCCCCCC[C@@H](O)CCC(O)=O</smiles> is an optically active form of 4-hydroxylauric acid having (R)-configuration. It is also related to or classified as 4-hydroxylauric acid .
The molecule <smiles>CCNC1=CC=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(C=C3)NCC.Cl</smiles> is a hydrochloride obtained by combining Hoffman's violet free base with one molar equivalent of hydrogen chloride. A specific stain for animal chromosomes. It has a role as a fluorochrome and a histological dye.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C=C(OC)C(OC)=C(O)C3</smiles> is Scaposin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(C)Oc12</smiles> is Yungensin A. It has the role of metabolite. It is also related to or classified as 1-benzopyran.
The molecule <smiles>C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O</smiles> is cytosine substituted at the 1 position by a 3-hydroxy-2-(phosphonomethoxy)propyl group (S configuration). A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has a role as an antiviral drug, an antineoplastic agent, an anti-HIV agent and a photosensitizing agent. It is a pyrimidone and a member of phosphonic acids. It is a conjugate acid of a cidofovir(2-) and a cidofovir(1-).
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C=3C(O)=CC(O)=C(OC)C3</smiles> is Agecorynin D. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)N(C(C1=C(C=CC(=C1)OC)OC)C(=O)NCC2=CC=CO2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is 2-[[2-(1-benzotriazolyl)-1-oxoethyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(2-furanylmethyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC(=O)[C@@]1(O)CCc2oc3cc(C)cc(O)c3c(=O)c12</smiles> is Remisporin A. It has the role of metabolite. It is also related to or classified as chromones.
The molecule <smiles>CCCCCCCC[C@H](O)CCC(O)=O</smiles> is an optically active form of 4-hydroxylauric acid having (S)-configuration. It is also related to or classified as 4-hydroxylauric acid .
The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of 6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a hydroxy fatty acid anion and a leukotriene anion. It is a conjugate base of a 6-trans-leukotriene B4.