mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N</smiles> is a polyether that is the bis(4-guanidinophenyl) ether of propane-1,3-diol. Used (as its isethionate salt) for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent and an antiseptic drug. It is a member of guanidines, an aromatic ether and a polyether. It derives from a propane-1,3-diol. It is a conjugate base of a propamidine(2+).
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)F</smiles> is perfluorooctane. It is also related to or classified as fluoroalkane . It is also related to or classified as fluorocarbon .
The molecule <smiles>O(C1=C(C(OC([H])([H])[H])=C(C(=C1[H])/C(=C(/C2=C(C(O[H])=C(O[H])C(=C2[H])[H])[H])\[H])/[H])[H])\C(=C(\C(C([H])([H])[H])(C([H])([H])[H])[H])/[H])\[H])C([H])([H])[H]</smiles> is polysaccharides containing hexose and pentose sugars and uronic acids, is secreted by root cells as the root grows through the soil. It is also related to or classified as polysaccharide .
The molecule <smiles>O[C@@H]1[C@@]23N(C(=N[C@H]([C@@H]2N=C(N3)N)CO)N)CC1</smiles> is 12alpha-Deoxy-decarbamoylsaxitoxin. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C(=S)(S)[S-]</smiles> is a thiocarbonyl compound. It is a conjugate base of a carbonotrithioic acid. It is a conjugate acid of a trithiocarbonate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-), a phosphatidylinositol 34:1(1-) and a 1-acyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol.
The molecule <smiles>C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)COC2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->4)-D-GlcNAc moiety attached via a (1->6)-linkage and a [D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moiety attached via a (1->3)-linkage. It has the role of carbohydrate allergen. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5</smiles> is (6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CN(CCC1C2=CC=NC=C2)C(=O)C3=NOC(=C3)COC4=C(C=C(C=C4)F)Cl</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines, a member of monochlorobenzenes and a member of monofluorobenzenes.
The molecule <smiles>CCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 11. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tricosanol.
The molecule <smiles>C1CCC(CC1)NC(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO</smiles> is (2R,3S,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(OCC)C1=C(O)C(=C(OCC)C=C1C)C</smiles> is Ethyl 4-ethoxy-2-hydroxy-3,6-dimethylbenzoate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and myristoyl (tetradecanoyl) respectively. It is a phosphatidylcholine 30:0 and a tetradecanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine.
The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO</smiles> is an amino disaccharide compound consisting of N-acetyl-D-galactosaminyl-(1->4)-N-acetyl-D-galactosamine attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It is also related to or classified as amino disaccharide.
The molecule <smiles>[NH4+].[NH4+].[O-]S(=O)(=S)[O-]</smiles> is an inorganic ammonium salt composed of ammonium and thiosulfate ions in a 2:1 ratio. It is used in the leaching of gold and silver, as a fertilizer and as a photographic fixing salt. It has a role as a fertilizer, a herbicide safener, a bleaching agent and a reducing agent. It contains a thiosulfate(2-).
The molecule <smiles>[O-]Br=O</smiles> is A monovalent inorganic anion obtained by deprotonation of bromous acid. It is also related to or classified as bromine oxoanion, monovalent inorganic anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)OS(=O)(=O)O)O)O)O</smiles> is an amino pentasacchride comprising a chain of 3-O-sulfo-beta-D-glucuronic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->4), (1->3) and (1->4). It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO</smiles> is an amino tetrasaccharide consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has the role of carbohydrate allergen. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as henicosanol.
The molecule <smiles>CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1</smiles> is 3-Isopropylimino-3,5-dihydro-phenazine in which the hydrogen at position 5 is substituted substituted by a 4-chlorophenyl group, and that at position 2 is substituted by a (4-chlorophenyl)amino group. A dark red crystalline solid, clofazimine is an antimycobacterial and is one of the main drugs used for the treatment of  multi-bacillary leprosy. However, it can cause red/brown discolouration of the skin, so other treatments are often preferred in light-skinned patients. It has the role of non-steroidal anti-inflammatory drug. It has the role of leprostatic drug. It has the role of dye. It is also related to or classified as phenazines, monochlorobenzenes.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1[C@H](CC)C)C</smiles> is Cyclo(Ala-Ile). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>S=C=Nc1cccc2ccccc12</smiles> is 1-naphthyl isothiocyanate. It has the role of insecticide. It is also related to or classified as isothiocyanate .
The molecule <smiles>C=1(C=CC(=CC1)OC)C(CN2C=NC=C2)OCCCC3=CC=C(C=C3)OC</smiles> is an ether that is 2-(1H-imidazol-1-yl)-1-(4-methoxyphenyl)ethanol in which the hydrogen of the hydroxy group has been substituted by a 3-(4-methoxyphenyl)propyl group. It has the role of TRP channel blocker.   It is also related to or classified as ether . It is also related to or classified as imidazoles, monomethoxybenzene.
The molecule <smiles>C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C</smiles> is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is A beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc having beta-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc .
The molecule <smiles>CCCCCCCCCC(O)CCCCCCCCC</smiles> is A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 10. It has the role of plant metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as nonadecanol.
The molecule <smiles>CC(C(=O)O)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group specified is methylmalonyl. It has a role as a metabolite. It derives from a methylmalonic acid.
The molecule <smiles>S1C(=NC=C1)[C@]2(N=C([C@]3(N=C([C@]4(N=C(C(C)C)SC4)C)SC3)C)SC2)C</smiles> is Mirabazole C. It is also related to or classified as organosulfur compound, organonitrogen compound, heterocyclic compound.
The molecule <smiles>C=1(C=CC(=CC1)OC)C(CN2C=NC=C2)OCCCC3=CC=C(C=C3)OC.[H]Cl</smiles> is the hydrochloride salt of SKF-96365. It is a TRP channel blocker. It has the role of autophagy inducer. It has the role of TRP channel blocker. It has the role of antineoplastic agent. It has the role of calcium channel blocker. It has the role of platelet aggregation inhibitor. It has the role of GABA antagonist. It has the role of apoptosis inducer. It is also related to or classified as hydrochloride.
The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of six isoprenoid units. It has a role as an electron donor.
The molecule <smiles>ClC1=C(Cl)C(Cl)=C(O)C(=C1Cl)OC</smiles> is Tetrachloropyrocatechol methyl ether. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as icosanol.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> is (6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(=C(O)[H])(CCCCCCCCC)[H]</smiles> is A fatty alcohol 11:1 that is undecanol containing a double bond located at position 1; a minor tautomer of undecanal.  It is also related to or classified as enol . It is also related to or classified as medium-chain fatty alcohol.
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C(O)=O</smiles> is A cephalosporin with  acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms. It has the role of antibacterial drug. It is a conjugate acid of cephapirin(1-). It is also related to or classified as cephalosporin .
The molecule <smiles>N1(C(C=CC(=C1)C(=O)N)=O)C([2H])([2H])[2H]</smiles> is 1-(methyl-d3)-2-pyridoxone-5-carboxamide. It is also related to or classified as N-methyl-6-pyridone-3-carboxamide . It is also related to or classified as deuterated compound.
The molecule <smiles>C/C(=C/C(=O)O)/C=C\\C(=O)O</smiles> is a dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group. It derives from a cis,cis-muconic acid.
The molecule <smiles>C(CCCCCCC=C(C(=O)[O-])O)CC</smiles> is an unsaturated fatty acid anion obtained by the formal deprotonation of the carboxy group of 2-hydroxydodec-2-enoic acid [the (minor) enol tautomer of 2-oxododecanoic acid]; major microspecies of the enol tautomer 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 2-hydroxy fatty acid anion . It is also related to or classified as hydroxy monounsaturated fatty acid anion.
The molecule <smiles>[N+]=1(C=CC=C(C1)C(=O)N)C([2H])([2H])[2H]</smiles> is 1-methyl nicotinamide-d3. It is also related to or classified as 1-methylnicotinamide . It is also related to or classified as deuterated compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-hexacosanoyl derivative of sphingosine. It derives from a sphingosine and a hexacosanoic acid. It is a conjugate acid of a N-hexacosanoylsphingosine 1-phosphate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as docosanol.
The molecule <smiles>C1CCC(C1)CN2[C@@H]([C@@H]([C@@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4</smiles> is N-[[(2S,3S,4R)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC(=O)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 A fluoroalkanoic acid that is perfluorinated decanoic acid. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is decanoic acid. It is also related to or classified as fluoroalkanoic acid.
The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC(O)=C(O)C=C4)N(C3=O)C)C)=CC=C1</smiles> is 3,4-Dihydroxyphenyl-thaxtomin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C(=[NH2+])NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C([O-])=O</smiles> is zwitterionic form of imipenem having an anionic carboxy group and a protonated methaneimidamido group; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>C(C(C(CCCCCCCCC)O)O)(=O)[O-]</smiles> is A medium-chain fatty acid anion resulting from the deprotonation of the carboxy group of 2,3-dihydroxydodecanoic acid. Major microspecies 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 2-hydroxy fatty acid anion . It is also related to or classified as 3-hydroxy fatty acid anion .
The molecule <smiles>OC(=O)C=1C(=C(C(=NC1[2H])[2H])[2H])[2H]</smiles> is nicotinic-d4 acid. It is also related to or classified as nicotinic acid . It is also related to or classified as deuterated compound.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CCC(=O)O)O)O</smiles> is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyglutaric acid. It derives from a glutaryl-CoA and a 2-hydroxyglutaric acid. It is a conjugate acid of a 2-hydroxyglutaryl-CoA(5-).
The molecule <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluoroalkanoic acid that is perfluorinated octanoic acid. It has the role of endocrine disruptor. It has the role of surfactant. It has the role of xenobiotic. It has the role of carcinogenic agent. It has the role of environmental contaminant. Its functional parent is octanoic acid. Its functional parent is perfluorooctane. It is also related to or classified as fluoroalkanoic acid.
The molecule <smiles>O=C(OCC)C[C@@H](NC(=O)C)C1=CC=C(O)C=C1</smiles> is Ethyl 3(R)-acetamido-3-(4-hydroxyphenyl)propanoate. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CCC(CC1)C(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC(=CC=C4)F)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2S,3S)-6-[(3-fluorophenyl)-oxomethyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])[H])C)[H])C</smiles> is A sterol 3-beta-D-glucoside having 24-methylenecholesterol as the sterol component. Its functional parent is 24-methylenecholesterol. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CC1=CNC(=C1CCC(=O)O)/C=C\\2/C3=CC=CC=C3NC2=O</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3-(2-carboxyethyl)-4-methyl-1H-pyrrol-2-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has a role as a fibroblast growth factor receptor antagonist. It is a monocarboxylic acid, a member of pyrroles and a member of oxindoles. It derives from a 3-methyleneoxindole.
The molecule <smiles>CC(C(O)=O)c1cccc(Oc2ccccc2)c1</smiles> is A monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 2 is substituted by a 3-phenoxyphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with  disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It has the role of drug allergen. It is a conjugate acid of fenoprofen(1-). It is also related to or classified as monocarboxylic acid.
The molecule <smiles>COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3OCOc3c2)cc(OC)c1OC</smiles> is A lignan that consists of tetrahydrofuran substituted by a 5-methyl-1,3-benzodioxole group at position 3 and a 3,4,5-trimethoxybenzyl group at position 4 (the 3S,4S stereoisomer). It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as lignan . It is also related to or classified as benzodioxoles, methoxybenzenes, cyclic acetal.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 2. It has the role of bacterial metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as icosanol.
The molecule <smiles>CC(C)[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4R,7S)-4-(phenylmethyl)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N2C(OC(C2(COC(=O)C(CC(C)C)C)C)=O)(CC=3C1=C(O)C4=C5C(=O)C6=C(OC=7C=CC(=CC7C6=O)O[C@@H]8O[C@@H]([C@H](OC(=O)C)[C@@H](C8)O)C)C(C5=CC=C4C3)=O)C</smiles> is Neocitreamicin II. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has the role of affinity label. It is also related to or classified as beta-D-galactoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C=1(/C(/OC(C1)=O)=C\CO)CO</smiles> is A butenolide that is furan-2(5H)-one which is substituted by a hydroxymethyl group at position 4 and a 2-hydroxyethylidene group at position 5 (the 5E isomer). A direct precursor of patulin in cell-free preparations of Penicillium urticae patulin-minus mutants J1 and S11, but not S15. It has the role of mycotoxin. It is also related to or classified as primary allylic alcohol . It is also related to or classified as butenolide .
The molecule <smiles>C(C(C(=O)O)N)Cl</smiles> is a chloroalanine obtained by replacement of one of the methyl hydrogens of alanine by a chloro group. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a chloroalanine.
The molecule <smiles>COc1cc(O)c2c(O)c3c(oc(C)cc3=O)c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1</smiles> is Aurasperone D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>S([C@]1(N(C(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=CC3)C)C)C</smiles> is Dehydroxybisdethiobis(methylthio) gliotoxin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=12C(OC(C1)=O)=CC(OC2)O</smiles> is A furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has the role of mycotoxin. It has the role of antibacterial agent. It has the role of Penicillium metabolite. It is also related to or classified as gamma-lactone . It is also related to or classified as lactol . It is also related to or classified as furopyran.
The molecule <smiles>CC(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]13CO[C@@]24CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)(C)C)OC(=O)C</smiles> is a triterpenoid saponin that is 3,16-dihydroxy-13,28-epoxyoleanane-21,22-diyl diacetate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a cyclic ether, a hexacyclic triterpenoid, a secondary alcohol, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages. It has the role of carbohydrate allergen. It is also related to or classified as glucosamine oligosaccharide, oligosaccharide derivative.