mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C</smiles> is A steroid alkaloid that is con-5-enine substituted by a N,N-dimethylamino group at position 3. It has been isolated from the plant species of the family Apocynaceae. It has the role of antibacterial agent. It has the role of antimalarial. It has the role of H3-receptor antagonist. It has the role of plant metabolite. Its functional parent is conanine. It is also related to or classified as steroid alkaloid, tertiary amino compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)CCC(O)=O</smiles> is the 6alpha,20xi-stereoisomer of murideoxycholic acid. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 6alpha-hydroxy steroid.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is beta-D-glucose in which the hydroxy groups at positions 2 and 4 have each been converted to the corresponding beta-D-glucoside.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as glucotriose.
The molecule <smiles>CC1=CC(=CC=C1)NC(=O)CN2C3=CC=CC=C3C(=C4C(=O)NC(=S)N4C(=O)C)C2=O</smiles> is 2-[3-(3-acetyl-5-oxo-2-sulfanylidene-4-imidazolidinylidene)-2-oxo-1-indolyl]-N-(3-methylphenyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](COP(=O)(O)O)C(=O)O)O)O)O)O</smiles> is a carboxyalkyl phosphate consisting of D-glyceric acid having an alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position It is an alpha-D-glucoside and a carboxyalkyl phosphate. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate(3-).
The molecule <smiles>OC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is the L-stereoisomer of N-(2,4-dinitrophenyl)serine, an L-serine derivative having a 2,4-dinitrophenyl) substituent on nitrogen. It is also related to or classified as C-nitro compound, L-serine derivative.
The molecule <smiles>CCCCCCC(O)CCCC</smiles> is A secondary alcohol that is undecane substituted by a hydroxy group at position 5.  It is also related to or classified as secondary alcohol . It is also related to or classified as undecanol.
The molecule <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is the hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy. It derives from an octaethylene glycol.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#31-CoA; major species at pH 7.3. It is a conjugate base of an oscr#31-CoA.
The molecule <smiles>C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)OC(=O)C)COC(=O)C)O)O[C@@]2([C@@H]1OC(=O)C)CO)O</smiles> is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a, hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl group at C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an acetate ester, a biaryl, a polyphenol, a primary alcohol and a member of xanthones.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->3)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose. It is also related to or classified as beta-D-Galp-(1->3)-D-Glcp .
The molecule <smiles>OC(=O)C1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is also related to or classified as proline derivative, C-nitro compound, pyrrolidines.
The molecule <smiles>c1ccc2c(c1)cnc1ccccc21</smiles> is an azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. It is also related to or classified as mancude organic heterotricyclic parent, polycyclic heteroarene, azaarene, phenanthridines.
The molecule <smiles>C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C</smiles> is a carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer). It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a sesquiterpene and a carbobicyclic compound.
The molecule <smiles>C1=CC2=C(C=C1Cl)C(=CC(=O)O2)O</smiles> is a hydroxycoumarin that is coumarin in which a hydroxy group replaces the hydrogen at position 4 and a chloro substituent replaces the hydrogen at position 6. It is a hydroxycoumarin and an organochlorine compound.
The molecule <smiles>CCCCCCCC(O)CCC</smiles> is A secondary alcohol that is undecane substituted by a hydroxy group at position 4. It has the role of volatile oil component. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as undecanol.
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A branched trisaccharide that is beta-D-Galp-(1->3)-beta-D-Glcp in which the hydroxy group at position 4 of the gluocopyranose moiety has been converted to the corresponding beta-D-glucopyranoside. Its functional parent is beta-D-Galp-(1->3)-beta-D-Glcp. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as beta-D-galactoside . It is also related to or classified as trisaccharide.
The molecule <smiles>CCOC(=O)C(=O)NNC1=CC=C(C=C1)F</smiles> is 2-[(4-fluorophenyl)hydrazo]-2-oxoacetic acid ethyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@]([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(=O)C5=C(N=CC=C5)CC[C@@H](C(O3)=O)C)(C)O4)(C)O)[H])OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O</smiles> is A sesquiterpene alkaloid that has been isolated from Tripterygium wilfordii and exhibits immunosuppressive and insecticidal properties. It was found to be identical with euonine, previously isolated from Euonymous sieboldiana. It has the role of insecticide. It has the role of immunosuppressive agent. It has the role of plant metabolite. It is also related to or classified as macrolide .   It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@@](C[C@@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCC(O)CC</smiles> is A secondary alcohol that is undecane substituted by a hydroxy group at position 3. It has the role of animal metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as undecanol.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@@H]2O[C@H]([C@H](O)[C@H]2O)CO</smiles> is an alpha-L-arabinofuranoside resulting from the formal condensation of the 6-hydroxy group of beta-D-glucopyranose with the anomeric hydroxy group of alpha-L-arabinofuranose. It is also related to or classified as alpha-L-arabinofuranoside .
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC/C=C/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</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z)-icosadienoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,13Z)-icosadienoyl-CoA(4-).
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)C=CC3=C2C(=O)CCC3(C)C)O</smiles> is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a member of phenols, a tricyclic diterpenoid and a cyclic terpene ketone.
The molecule <smiles>CC(C(O)=O)c1ccc(cc1)C(=O)c1cccs1</smiles> is an aromatic ketone that is thiophene substituted at C-2 by a 4-(1-carboxyethyl)benzoyl group. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of antirheumatic drug. It has the role of peripheral nervous system drug. It has the role of drug allergen. It is also related to or classified as monocarboxylic acid, thiophenes, aromatic ketone.
The molecule <smiles>COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O</smiles> is a dimethoxyflavone that is the 3,6-dimethyl ether derivative of quercetagetin. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a quercetagetin.
The molecule <smiles>CC(C)P(=O)(CC1=CC=CC(=C1)C#N)C(C)C</smiles> is 3-[di(propan-2-yl)phosphorylmethyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>N(S(O)(=O)=O)[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)COS(O)(=O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O[C@H]4[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O[C@H]4C(=O)O)O[C@H]5[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]5COS(O)(=O)=O)O)COS(O)(=O)=O</smiles> is A heparin pentasaccharide resulting from the hydrolysis of the O-methyl group of fondaparinux. It has the role of anticoagulant. It is also related to or classified as heparin pentasaccharide, oligosaccharide sulfate, amino pentasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CN=CN1)[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Ala. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a His-Ala.
The molecule <smiles>CCCCC(O)CCCC</smiles> is A secondary alcohol that is nonane substituted by a hydroxy group at position 5. It has the role of pheromone. It has the role of animal metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as nonanol.
The molecule <smiles>C(=O)(C1=CC(=C(C=C1)O)O)O</smiles> is A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has the role of EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor. It has the role of antineoplastic agent. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. Its functional parent is benzoic acid. It is a conjugate acid of 3,4-dihydroxybenzoate.  It is also related to or classified as catechols . It is also related to or classified as dihydroxybenzoic acid.
The molecule <smiles>CNCCc1c[nH]c2ccccc12</smiles> is N-methyltryptamine. It has the role of metabolite. Its functional parent is tryptamine. It is also related to or classified as tryptamine alkaloid, tryptamines.
The molecule <smiles>[H][C@]12Cc3cccc(Oc4ccc(C[C@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)cc4)c3</smiles> is oxyacanthan. It is also related to or classified as bisbenzylisoquinoline alkaloid, isoquinoline alkaloid fundamental parent.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O</smiles> is A glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 2 has been converted to the corresponding 2-O-beta-D-glucopyranoside. It is also related to or classified as beta-D-glucoside . It is also related to or classified as glycosylxylose.
The molecule <smiles>NCC(=O)CCC([O-])=O</smiles> is 5-aminolevulinate. Its functional parent is 4-oxopentanoate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CN1C(=O)C=CS1</smiles> is a 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM). It has a role as an antifouling biocide, an antimicrobial agent and an antifungal agent.
The molecule <smiles>C1=CC2=C(C(=C1)[O-])NC(=CC2=O)C(=O)O</smiles> is a quinolinemonocarboxylate that is the conjugate base of xanthurenic acid, obtained by deprotonation of the carboxy group. It has a role as an animal metabolite. It is a conjugate base of a xanthurenic acid.
The molecule <smiles>CC1=CCC(=O)O1</smiles> is alpha-angelica lactone. Its functional parent is but-3-en-4-olide.  It is also related to or classified as butenolide . It is also related to or classified as angelica lactone.
The molecule <smiles>OC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is the L-stereoisomer of N-(2,4-dinitrophenyl)proline, a proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is also related to or classified as C-nitro compound, pyrrolidines, non-proteinogenic L-alpha-amino acid, L-proline derivative.
The molecule <smiles>C1=CON=C1</smiles> is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of isoxazoles. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of isoxazoles.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of two L-leucine units and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a glycine.
The molecule <smiles>CCCCCC(O)CCC</smiles> is A secondary alcohol that is nonane substituted by a hydroxy group at position 4. It has the role of volatile oil component. It has the role of plant metabolite. It has the role of rat metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as nonanol.
The molecule <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO</smiles> is A polysaccharide derivative that is alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4) in which the mannopyranosyl group attached by a (1->4)-linkage to the 2-acetamidoglucopyranosyl group is substituted at position 6 by an alpha-D-Manp group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-Manp-alpha-D-Manp groups. It is also related to or classified as polysaccharide derivative.
The molecule <smiles>C1=CC(=CC=C1CN2C=C(C=N2)NC(=O)C3=NC=CN=C3)Cl</smiles> is N-[1-[(4-chlorophenyl)methyl]-4-pyrazolyl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>O[C@@H]([C@H](O)c1ccccc1)c1ccccc1</smiles> is (R,R)-hydrobenzoin. It is also related to or classified as ethanediol derivative . It is also related to or classified as hydrobenzoin .
The molecule <smiles>O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)CO</smiles> is A gulonic acid having D-configuration. It is also related to or classified as gulonic acid.
The molecule <smiles>O=C(O)CCCCCCCC(=O)OCC(C)(C)CO</smiles> is neopentyl glycol azelate. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CCCCCCCCC</smiles> is A straight chain alkane composed of 9 carbon atoms. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as alkane .
The molecule <smiles>C1CC(=O)NC1</smiles> is the simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA). It has a role as a polar solvent and a metabolite.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin.
The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(O[C@@H]([C@@H]2O)COS([O-])(=O)=O)O)NC(C)=O)O)O)O)C([O-])=O</smiles> is alpha-L-iduronyl-(1->3)-N-acetyl-D-6-sulfogalactosamine(2-). Its functional parent is dermatan 6'-sulfate anion. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->3) to an N-acetyl-D-glucosamine residue at the reducing end. Its functional parent is alpha-D-mannose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glucosamine oligosaccharide, glycosylglucose derivative.
The molecule <smiles>c1ccc2nc3ccccc3cc2c1</smiles> is A polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. It has the role of genotoxin. It is also related to or classified as acridines, mancude organic heterotricyclic parent, polycyclic heteroarene.
The molecule <smiles>S1C2=NC(=C1)C(=O)NC(C(=O)NC(C=3OC(C)=C(N3)C(=O)NC(C4=NC(C(NC(C5=NC(C6=C2C=CC(=N6)C(=O)NC(C(=O)N)=C)=C(O5)C)C)=O)=CS4)C)C)C(C)C</smiles> is JBIR-84. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>OC(=O)CCCCCNC(=O)c1cc(I)c(O)c(c1)[N+]([O-])=O</smiles> is A carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy--5-iodo-3-nitrophenyl) substituent. Its functional parent is 6-aminohexanoic acid.  It is also related to or classified as organoiodine compound . It is also related to or classified as monocarboxylic acid, N-acyl-amino acid, 2-nitrophenols.
The molecule <smiles>c1ccc2cc3c(ccc4ccccc34)cc2c1</smiles> is an angular ortho-fused polycyclic arene consisting of four fused benzene rings. It is also related to or classified as ortho-fused polycyclic arene, tetraphenes.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1</smiles> is a spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of diosgenin via a glycosidic linkage. It has a role as a metabolite, an antifungal agent, an antiviral agent, an antineoplastic agent, an anti-inflammatory agent, a hepatoprotective agent, an apoptosis inducer and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a spirostanyl glycoside, a spiroketal, a hexacyclic triterpenoid and a trisaccharide derivative. It derives from a diosgenin. It derives from a hydride of a spirostan.
The molecule <smiles>CC(=O)O[C@@H]1[C@@H]([C@@]2([C@H]3CC4=C(C=CO4)C(=O)[C@@H]3CC[C@]2(C([C@@H]1OC(=O)C)(C)C)O)C)OC(=O)C</smiles> is a diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, an enone, a tertiary alcohol, a diterpenoid and an aromatic ketone.
The molecule <smiles>O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)[C@@H]1O)CO)[C@]5(O[C@H]([C@H](NC(=O)CO)[C@@H](O)C5)[C@H](O)[C@@H](CO)O)C(O)=O</smiles> is A member of the class of neraminic acids that is beta-D-Galp-(1->3)-2-acetamido-2-deoxy-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp in which position 3 of the Galp residue is attached to position 2 of the N-glycolylneuraminic acid. It is also related to or classified as neuraminic acids.
The molecule <smiles>CCCCCC(O)CCCC</smiles> is A secondary alcohol that is decane substituted by a hydroxy group at position 5. It has the role of marine metabolite. It has the role of algal metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as decanol.
The molecule <smiles>OC(=O)CN(CC(O)=O)Cc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O</smiles> is A dihydroxyanthraquinone compound in which the hydroxy groups are at C-1 and C-2 and which has a bis[(carboxymethyl)amino]methyl substituent at the 3-position. It has the role of colorimetric reagent.  It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C1CC1CO/N=C(/C2=C(C=CC(=C2F)F)C(F)(F)F)\\NC(=O)CC3=CC=CC=C3</smiles> is a member of the class of (trifluoromethyl)benzenes that is 2,3-difluoro-6-(trifluoromethyl)benzenecarboxamidine in which the hydrogen attached to the imino nitrogen is replaced by a cyclopropylmethoxy group while one of the hydrogens attached to the other nitrogen is replaced by a phenylacetyl group. It is used as a fungicide for the control of powdery mildew in cereal crops as well as in apple and pear orchards. It has a role as an antifungal agrochemical. It is a carboxamidine, an oxime O-ether, a member of (trifluoromethyl)benzenes, a difluorobenzene and an amide fungicide.
The molecule <smiles>O1[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> is A galactotriose consisting of two alpha-D-galactopyranose units and a beta-D-galactopyranose joined in sequence by (1->4) glycosidic linkages. It is also related to or classified as galactotriose.
The molecule <smiles>CCCCCCC(O)CCC</smiles> is A secondary alcohol that is decane substituted by a hydroxy group at position 4. It has the role of mammalian metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as decanol.