mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC=6C(NC(=NC65)N)=O)CO)(=O)[O-])([O-])(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as dinucleotide . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@@]3(C(=O)NC4=C3C=CC(=C4)O)CC=C(C)C)CCC2</smiles> is Spirotryprostatin K. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>ON(O)[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is N,N-dihydroxy-L-tryptophan. It is a conjugate acid of N,N-dihydroxy-L-tryptophanate. It is also related to or classified as dihydroxy-L-tryptophan, N,N-dihydroxy-alpha-amino acid.
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CCCCCC(=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</smiles> is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA(4-).
The molecule <smiles>C=12N(C=NC1N(C(N(C2=O)CCCC[C@@H](O)C)=O)C)C</smiles> is A 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (S)-configuration. It is the inactive optical enantiomer of (R)-lisofylline, an anti-inflammatory agent. It is also related to or classified as 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione .
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)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 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>CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)Cl</smiles> is 2-[[[4-[(4-chloroanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]acetic acid tert-butyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as aromatic amide.
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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of two alpha-D-galactose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->4) linkages.
The molecule <smiles>CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O</smiles> is A docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. It is a conjugate acid of (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(2-).  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as organic sulfide . It is also related to or classified as docosanoid, glutathione conjugate, tricarboxylic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO</smiles> is A pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney. It has the role of mouse metabolite. It has the role of human metabolite.  It is also related to or classified as primary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as steroid aldehyde, mineralocorticoid, 21-hydroxy steroid, 20-oxo steroid, 18-oxo steroid, C21-steroid hormone.
The molecule <smiles>CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H]1[C@@H](O1)C/C=C\\CCCC(=O)O</smiles> is an 8,9-EET in which the epoxy moiety has 8S,9R-configuration. It has a role as a vasoconstrictor agent and a rat metabolite. It is a conjugate acid of an (8S,9R)-EET(1-). It is an enantiomer of an (8R,9S)-EET.
The molecule <smiles>O1C(CCCC(=O)CCCC=CC2=C(C1=O)C(O)=CC(OC(=O)C)=C2)C</smiles> is 4-Acetylzearalenone. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>Oc1c(ccc(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is phenol substituted with nitro groups at both ortho-positions and at the meta-position. Its functional parent is phenol. It is also related to or classified as C-nitro compound.
The molecule <smiles>C(CN)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O</smiles> is a galactosiduronic acid in which beta-D-galacturonic acid is linked glycosidically to a 3-aminopropyl group. It is a conjugate acid of a 3-aminopropyl beta-D-galactopyranosiduronate.
The molecule <smiles>N[C@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O</smiles> is N-phospho-D-lombricine. Its functional parent is D-lombricine. It is also related to or classified as phosphoramide.
The molecule <smiles>C(CCC(O)=O)/C=C\C[C@@H]1[C@H](C(C=C1)=O)/C=C/[C@H](C/C=C\CC)O</smiles> is A member of the class of prostaglandins J that is (5Z,9Z,13E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators. It has the role of antineoplastic agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of prostaglandin J3(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as prostaglandins J .
The molecule <smiles>OC(=O)c1ccccc1C([O-])=O</smiles> is A phthalate that is the conjugate base of phthalic acid. It has the role of human xenobiotic metabolite. It is a conjugate acid of phthalate(2-). It is also related to or classified as phthalate, dicarboxylic acid monoanion.
The molecule <smiles>CCCC[C@@H](C)[C@@H]([C@H](C)C(=O)/C(=C/[C@H]([C@H]([C@H](C(=O)N/C=C\\C1=CC(=C(C=C1)O)Cl)OC)O)OC)/C)O</smiles> is a monocarboxylic acid amide with formula C27H40ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has a role as an antimicrobial agent and a bacterial metabolite. It is an enone, a diol, a secondary alcohol, an ether, a monocarboxylic acid amide, a member of monochlorobenzenes and a member of phenols.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of lithocholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion . 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>C(\C([C@H](C/C=C\CC)O)O)=C/C=C/C=C\C/C=C\CCCCCC(=O)O</smiles> is A dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,10Z,13E,14E,19Z)-docosapentaenoic acid carrying two hydroxy substituents at the 16 and 17-S positions. It is an intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. It is a conjugate acid of 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoate. It is also related to or classified as protectin, DiHDPE.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-dodecanoyl (lauroyl) derivative of sphingosine. It has a role as a metabolite. It derives from a sphingosine and a dodecanoic acid. It is a conjugate acid of a N-dodecanoylsphingosine 1-phosphate(2-).
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H]([C@@H]4O)O)CO)=C(C3C)C(=O)C)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Wexrubicin. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>COC1=CC=C(C=C1)C=C2C(=O)N(C(=N2)SC)C3=CC=CC=C3OC</smiles> is 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(methylthio)-4-imidazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>S(=O)(=O)(O[C@@H]1[C@@H](O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)N)N=C(N3C1)N)O</smiles> is 12beta-Deoxydecarbamoyloxygonyautoxin-3. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2C(C)=C([C@@H]([C@@H]3C=C(CCC(C(C(C1)OC)O)O)C)O)C)CC(C)C</smiles> is Aspochalasin L. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CCCCCCN=C=O</smiles> is an isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs. It has the role of immunomodulator. It has the role of allergen. It is also related to or classified as isocyanates.
The molecule <smiles>[C@@]1([C@@H]([C@@H](CO)OC(C)=O)O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]</smiles> is CMP-N-beta-acetyl-8-O-acetylneuraminate(2-). Its functional parent is CMP-N-acetyl-beta-neuraminate(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>OC1Oc2ccccc2N(O)C1=O</smiles> is A lactol that consists of 1,4-benzoxazine bearing two hydroxy substituents at positions 2 and 4 as well as a keto group at position 3. It has the role of herbicide. It has the role of phytotoxin. It has the role of allelochemical. It has the role of plant metabolite.  It is also related to or classified as lactol . It is also related to or classified as cyclic hydroxamic acid, benzoxazine.
The molecule <smiles>CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)C)O)C(=O)C5=C(C2=O)C(=CC=C5)O)O</smiles> is an anthraquinone that is knipholone in which the O-methyl group is replaced by a beta-D-glucopyranosyl group. It is isolated from the roots of Bulbine frutescens and exhibits trypanocidal and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a beta-D-glucoside, a polyphenol, a methyl ketone, an aromatic ketone and a dihydroxyanthraquinone. It derives from a knipholone.
The molecule <smiles>N1C(SC[C@H]1C(=O)O)=S</smiles> is A thiazolidinemonocarboxylic acid that is 2-thioxo-1,3-thiazolidine with the carboxy group located at position 4 (the R-enantiomer). It has the role of Arabidopsis thaliana metabolite. It has the role of mouse metabolite. It has the role of xenobiotic metabolite. It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>C1=CC(=C2C(=C1O)CC(=CCCC(=CC2)CO)C)O</smiles> is hydroxywigandol. Its functional parent is wigandol. It is also related to or classified as hydroquinones .
The molecule <smiles>C(CC(=O)O)C(CC(=O)O)N</smiles> is an amino dicarboxylic acid that is adipic acid in which one of the hydrogens at position 3 is replaced by an amino group. It is a beta-amino acid, an amino dicarboxylic acid and a gamma-amino acid. It derives from an adipic acid.
The molecule <smiles>CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)C)(C)CCC(=O)O)C(=C)C</smiles> is a triterpene glycoside isolated from the fruit peels of Lansium domesticum and has been shown to exhibit inhibitory activity against leukotriene. It has a role as a leukotriene antagonist and a plant metabolite. It is a triterpenoid saponin, a N-acetyl-D-glucosaminide and a monocarboxylic acid.
The molecule <smiles>C(=C\[C@H](C/C=C\CC)O)\C=C\C=C\[C@@H](C/C=C\CCCCCC(=O)O)O</smiles> is A dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,11E,13E,15Z,19Z)-docosapentaenoic acid in which the hydrogens at the 10 pro-R and 17 pro-S positions have been replaced by hydroxy groups. It is an intermediate of specialized proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. It is a conjugate acid of (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoate. It is also related to or classified as protectin, DiHDPE.
The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)CO</smiles> is 1-[(2R,3R)-6-[1,3-benzodioxol-5-yl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c1ccc(Cl)cc1</smiles> is A cyclopropylcarboxamide obtained by formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with the amino group of 1-(4-chlorophenyl)ethylamine. A rice fungicide with specific action against Pyricularia oryzae. It is not highly toxic to mammals but shows a moderate level of toxicity to birds, fish and earthworms. It has the role of xenobiotic. It has the role of melanin synthesis inhibitor. It has the role of EC 4.2.1.94 (scytalone dehydratase) inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as cyclopropylcarboxamide . It is also related to or classified as amide fungicide, monochlorobenzenes.
The molecule <smiles>C([O-])(=O)CCCCCCCCCC(C(OCC(O)CO)=O)CCCCCC</smiles> is caprylic/capric triglyceride is a natural coconut and palm kernel oil derived mixture ofglycerin triester with caprylic and capric acids, which can be used as an alternative to mineral and vegetable oils. It is a mixed ester composed of caprylic and capric fatty acids attached to a glycerin backbone. It is also related to or classified as organic molecular entity.
The molecule <smiles>N[C@H](Cc1ccc([OH+])cc1)C(O)=O</smiles> is D-tyrosinyl radical cation. Its functional parent is D-tyrosine. It is a conjugate acid of D-tyrosinyl radical. It is also related to or classified as tyrosinyl radical cation .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\C[C@@H]1[C@H](O1)CCC(=O)O</smiles> is a leukotriene whose structure comprises leukotriene A4 having a (4R,5R)-epoxy group. It is a leukotriene, an epoxy fatty acid and a polyunsaturated fatty acid. It derives from a leukotriene A4.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O</smiles> is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a beta-D-glucopyranosyl residue at position 6 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 8. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a flavone C-glycoside and a trihydroxyflavone. It derives from a flavone.
The molecule <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3)C(O)=O)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> is Gibberellin A59. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NOS(O)(=O)=O)CCCCCCS(C)=O</smiles> is an omega-[(methylsulfiny)alkyl]glucosinolic acid in which the omega-(methylsulfinyl)alkyl group is specified as 6-(methylsulfinyl)hexyl. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as omega-[(methylsulfinyl)alkyl]glucosinolic acid.
The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](N)C(O)=O)=C\C/C=C\CCC(O)=O</smiles> is A docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. It is a conjugate acid of 16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-).  It is also related to or classified as organic sulfide . It is also related to or classified as secondary alcohol .  It is also related to or classified as S-substituted L-cysteine . It is also related to or classified as docosanoid, dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C1C([C@@]2([C@@](CC1)(CCC3=C(CC[C@](C3(C)C)(C2)[H])C)C)[H])=C</smiles> is A diterpene consisting of taxane having two C=C double bonds at the 4(20)- and 11(12)-positions. It is also related to or classified as diterpene .
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O</smiles> is a glycosylglucose consisting of an alpha-L-arabinopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-arabinopyranose and a beta-D-glucose.
The molecule <smiles>OI(O)([O-])([O-])([O-])=O</smiles> is A trivalent inorganic anion obtained by removal of three protons from orthoperiodic acid. It is a conjugate acid of orthoperiodate(4-). It is also related to or classified as orthoperiodate ion, trivalent inorganic anion.
The molecule <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@H](/C=C(/C=C\C)\CO)/C=C/[C@H](O)C)C</smiles> is Penicilquei D. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. A synthetic guanosine analogue, it is an inhibitor of HCV polymerase and possesses a broad spectrum of activity against DNA and RNA viruses. It has the role of anticoronaviral agent. It has the role of antiviral agent. It has the role of antimetabolite. It has the role of antiinfective agent. It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. Its functional parent is 1,2,4-triazole-3-carboxamide. It is also related to or classified as primary carboxamide . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aromatic amide, 1-ribosyltriazole.
The molecule <smiles>O1C2=C([C@H](C=3C=4O[C@@H]([C@H](O)[C@H](C4C(O)=CC3O)C=5C=6O[C@@H]([C@@H](O)CC6C(O)=CC5O)C7=CC(O)=C(O)C=C7)C8=CC(O)=C(O)C=C8)[C@@H](O)[C@H]1C9=CC(O)=C(O)C=C9)C(O)=CC(O)=C2[C@H]%10C%11=C(O[C@@H]([C@@H]%10O)C%12=CC(O)=C(O)C=C%12)C=C(O)C=C%11O</smiles> is a class of condensed tannins in the sub-class procyanidins contained in the seeds of Areca catechu also called betel nut. The arecatannin-type natural products from Ceylonese cassia bark and Areca seed are examples polyphenols by both current definitions, and fit the distinct definition of a polymeric phenol as well. It is also related to or classified as procyanidin .
The molecule <smiles>O1C(CCC2=C1C(OC)=C(OC)C=C2)C3=CC(OC)=C(OC)C(OC)=C3</smiles> is 3',4',5',7,8-Pentamethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1CC(=O)CC1C(=O)O</smiles> is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a 4-oxo monocarboxylic acid and an alicyclic ketone. It is a conjugate acid of a 3-oxocyclopentanecarboxylate.
The molecule <smiles>CCC/C(=C/C([O-])=O)/C</smiles> is A monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (2E)-3-methylhex-2-enoic acid. It is also related to or classified as short-chain fatty acid anion . It is also related to or classified as monounsaturated fatty acid anion .
The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CC=C</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxybut-3-enethioamide with beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as desulfoglucosinolic acid .
The molecule <smiles>CC1=CN(CCN2CCN(CC2)C2=CC=CC=C2C2=CC(=CC(=C2)C#N)C(=O)NCCCN2CCCC2)C2=CC=CC=C12</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}[biphenyl]-3-carboxylic acid with the amino group of 3-(pyrrolidin-1-yl)propan-1-amine. It is a potent and selective inhibitor of SMYD2 and inhibits the ability of SMYD2 to methylate p53. It serves as a valuable chemical probe to aid in the dissection of SMYD2 function in cancer and other biological processes. It has the role of EC 2.1.1.354 ([histone H3]-lysine(4) N-trimethyltransferase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as nitrile .  It is also related to or classified as methylindole . It is also related to or classified as benzamides, N-alkylpyrrolidine, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H](O[C@@H]([C@H]3O)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H](C(O8)O)O)O)O)O)O)O)O)O)O)O)CO)CO)O)O)O)O</smiles> is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->3), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence.
The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](N)C(=O)NCC(=O)O)=C\C/C=C\CCC(O)=O</smiles> is A docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialized proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. It is a conjugate acid of 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-).  It is also related to or classified as organic sulfide . It is also related to or classified as secondary alcohol .  It is also related to or classified as dipeptide . It is also related to or classified as docosanoid, dicarboxylic acid.