The molecule <smiles>C(CC=O)CC(C(=O)[O-])[NH3+]</smiles> is zwitterionic form of allysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an allysine.


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1</smiles> is the simplest member of the class of  benzoyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid. It has the role of mouse metabolite . Its functional parent is benzoic acid . It is a conjugate acid of benzoyl-CoA(4-) . It is also related to or classified as benzoyl-CoAs .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C(=O)O</smiles> is a amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. It derives from a 4-aminobenzoic acid. It is a conjugate acid of a 4-acetamidobenzoate.


The molecule <smiles>OC1(C(CCCC1)CN(C)C)C2=CC(O)=CC=C2</smiles> <smiles>OC1(C(CCCC1)CN(C)C)C2=CC(O)=CC=C2</smiles> is O-Desmethyl-cis-tramadol.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>[H][C@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@@H]2C(C)C</smiles> <smiles>[H][C@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@@H]2C(C)C</smiles> is A cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4R,4aS,8aR)-configuration. It is also related to or classified as octahydronaphthalenes , cadinane sesquiterpenoid .


The molecule <smiles>C1COCCO1</smiles> is a dioxane with oxygen atoms at positions 1 and 4. It has a role as a non-polar solvent, a carcinogenic agent and a metabolite. It is a volatile organic compound and a dioxane.


The molecule <smiles>CCC(C)c1ccccc1O</smiles> <smiles>CCC(C)c1ccccc1O</smiles> is A member of the class of phenols that is phenol carrying a butan-2-yl group at position 2. It is also related to or classified as phenols  .


The molecule <smiles>[O]c1ccc(O)cc1</smiles> <smiles>[O]c1ccc(O)cc1</smiles> is A member of the class of benzosemiquinones which results from the removal of one hydrogen atom with its electron from hydroquinone (or from the addition of one hydrogen atom with its electron to p-benzoquinone). It is also related to or classified as 1,4-benzosemiquinones  . It is also related to or classified as benzosemiquinones .


The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)O)O)=O</smiles> <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is cyclo(L-arginyl-L-dehydrotyrosyl)(+1) .  It is also related to or classified as guanidinium ion  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CC(C)C1=NC=C(CC2=CC=C(O)C=C2)NC1=O</smiles> <smiles>CC(C)C1=NC=C(CC2=CC=C(O)C=C2)NC1=O</smiles> is A member of the class of pyrazinones that is pyrazin-2(1H)-one substituted by an isopropyl and (4-hydroxyphenyl)methyl groups at positions 3 and 6, respectively. It is a natural product found in Staphylococcus aureus. It has the role of bacterial metabolite .  It is also related to or classified as phenols  . It is also related to or classified as pyrazinone .


The molecule <smiles>C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1</smiles> <smiles>C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized icosatrienoyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose. It derives from a hydride of a N-acetyl-D-glucosamine.


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O</smiles> is dianion of CDP-4-dehydro-6-deoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>Oc1c(Cl)cc(Cl)cc1-c1ccccc1</smiles> <smiles>Oc1c(Cl)cc(Cl)cc1-c1ccccc1</smiles> is 2-Hydroxy-3,5-dichlorobiphenyl.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as biphenyls .


The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC([O-])=O)(C(=O)[O-])O)C(=O)[O-])O)=O</smiles> <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC([O-])=O)(C(=O)[O-])O)C(=O)[O-])O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is cyclo(L-arginyl-(Z)-dehydro-4-O-homoseryl-tyrosyl) .  It is also related to or classified as guanidinium ion  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a kaempferol O-glucoside, a monosaccharide derivative and a trihydroxyflavone.


The molecule <smiles>OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O</smiles> is the pyranose form of D-tagatose. It is also related to or classified as D-tagatose  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)CC(=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 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA.


The molecule <smiles>OC=1C(=C(CCCCCCCCC/C=C\CCCCCC)C=CC1)C(OC)=O</smiles> <smiles>OC=1C(=C(CCCCCCCCC/C=C\CCCCCC)C=CC1)C(OC)=O</smiles> is Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate. 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>CC(=CCC1=C(C=CC(=C1)CC(=O)C(=O)O)O)C</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of phenols. It derives from a pyruvic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxyphenylpyruvate(1-).


The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O</smiles> is an aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome. It has a role as a nucleoside antibiotic, an antiinfective agent, an antineoplastic agent, a protein synthesis inhibitor, an antimicrobial agent, an EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor and an EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor. It is a conjugate base of a puromycin(1+).


The molecule <smiles>CC(C)CC1=CN=C(C(C)C)C(=O)N1</smiles> <smiles>CC(C)CC1=CN=C(C(C)C)C(=O)N1</smiles> is A member of the class of pyrazinones that is pyrazin-2(1H)-one substituted by isopropyl and isobutyl groups at positions 3 and 6, respectively. It is a natural product found in Staphylococcus aureus. It has the role of bacterial metabolite . It is also related to or classified as pyrazinone .


The molecule <smiles>OC(C(=O)c1ccccc1)c1ccccc1</smiles> <smiles>OC(C(=O)c1ccccc1)c1ccccc1</smiles> is A ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as benzoins .


The molecule <smiles>Cn1cnc2n(C)c(=O)n(C)c(=O)c12</smiles> <smiles>Cn1cnc2n(C)c(=O)n(C)c(=O)c12</smiles> is A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has the role of geroprotector . It has the role of mutagen . It has the role of central nervous system stimulant . It has the role of psychotropic drug . It has the role of diuretic . It has the role of xenobiotic . It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of adenosine A2A receptor antagonist . It has the role of adjuvant . It has the role of food additive . It has the role of ryanodine receptor agonist . It has the role of adenosine receptor antagonist . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of environmental contaminant . It has the role of human blood serum metabolite . It is also related to or classified as trimethylxanthine , purine alkaloid .


The molecule <smiles>CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C</smiles> is a sulfonamide, a member of tryptamines and a heteroarylpiperidine. It has a role as a serotonergic agonist and a vasoconstrictor agent.


The molecule <smiles>CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxide with the exocyclic nitrogen of 2-aminopyridine. A non-steroidal anti-inflammatory drug of the oxicam class, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, stiffness, tenderness and swelling. It has a role as an analgesic, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antirheumatic drug. It is a benzothiazine, a member of pyridines and a monocarboxylic acid amide.


The molecule <smiles>O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O</smiles> is the conjugate base of 4-coumaroylshikimic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>c1ccccc1</smiles> <smiles>c1ccccc1</smiles> is A six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system. It has the role of non-polar solvent . It has the role of carcinogenic agent . It has the role of environmental contaminant . It is also related to or classified as volatile organic compound , benzenes , aromatic annulene .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](C)O)C)O)O)O</smiles> is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus nidulans var. echinulatus with specific anti-yeast activity. It has a role as an antiinfective agent.


The molecule <smiles>O=C1NC(=O)C(C2=CNC=3C=CC(F)=CC32)C1</smiles> <smiles>O=C1NC(=O)C(C2=CNC=3C=CC(F)=CC32)C1</smiles> is iDO1 Inhibitor PF-06840003 is an orally available hydroxyamidine and inhibitor of indoleamine 2,3-dioxygenase 1 (IDO1), with potential immunomodulating and antineoplastic activities. Upon administration, IDO1 inhibitor PF-06840003 targets and binds to IDO1, an enzyme responsible for the oxidation of tryptophan into kynurenine. It is also related to or classified as organic molecular entity .


The molecule <smiles>OC(=O)C1=CNC2=C1C=C(C(Cl)=C2)C1=CC=C(C=C1)C1(O)CCC1</smiles> <smiles>OC(=O)C1=CNC2=C1C=C(C(Cl)=C2)C1=CC=C(C=C1)C1(O)CCC1</smiles> is A chloroindole that is 6-chloro-1H-indole substituted by carboxy and 4-(1-hydroxycyclobutyl)phenyl groups at positions 3 and 5, respectively. It is a potent and selective allosteric activator of AMPK and a potential treatment for diabetic nephropathy. It has the role of antiatherosclerotic agent . It has the role of antineoplastic agent . It has the role of nephroprotective agent . It has the role of EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} activator .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclobutanes , benzenes , indolecarboxylic acid , chloroindole .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C4OC(=C(OC5OC(C(O)C(O)C5O)CO)C(=O)C4=C2O)C6=CC=C(O)C=C6)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C4OC(=C(OC5OC(C(O)C(O)C5O)CO)C(=O)C4=C2O)C6=CC=C(O)C=C6)CO</smiles> is 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide. It is also related to or classified as glucosiduronic acid , flavonoids .


The molecule <smiles>CC1C(=C(NC1=O)/C=C\\2/C(=C(/C(=C/C3=N/C(=C\\C4=NC(=O)C(=C4CCC(=O)O)C)/C(=C3C)CCC(=O)O)/N2)C=C)C)C=C</smiles> is a linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It has a role as a marine metabolite. It is a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a biliverdin delta(1-).


The molecule <smiles>CCc1ccccc1C</smiles> <smiles>CCc1ccccc1C</smiles> is A member of the class of toluenes carrying an ethyl group at the ortho-position. It is also related to or classified as toluenes .


The molecule <smiles>[H]C(CC)=C([H])CCC1CCCC(=O)O1</smiles> <smiles>[H]C(CC)=C([H])CCC1CCCC(=O)O1</smiles> is A member of the class of 2-pyranones that is tetrahydro-2H-pyran-2-one substituted by a hex-3-en-1-yl group at position 6. It has the role of flavouring agent . It is also related to or classified as 2-pyranones , olefinic compound .


The molecule <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a branched pentasaccharide consisting of alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->3), (1->4) and (1->4), to the mannosyl residue of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. The 5-aminopentyl group at the reducing end is a spacer to enable further conjugation to a carrier protein for immunological studies. Its functional parent is alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as pentasaccharide derivative .


The molecule <smiles>CC(C)CCC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C)C(=O)OC</smiles> is a steroid ester that is methyl (5alpha)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity. It has a role as a coral metabolite. It is a cholestanoid, a steroid ester and a 3-oxo-Delta(1) steroid. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>CCCCCCCCCC\C=C/CCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCC\C=C/CCCCCCCCCC(O)=O</smiles> is A docosenoic acid having a cis-double bond at position 11. It has the role of Daphnia tenebrosa metabolite . It is a conjugate acid of cetoleate . It is also related to or classified as docosenoic acid .


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CN</smiles> is a tripeptide composed of glycine, L-histidine and L-lysine residues joined in sequence. It has a role as a metabolite, a chelator, a vulnerary and a hepatoprotective agent.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched pentasaccharide consisting of alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->3), (1->4) and (1->4), to the mannosyl residue of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. It has the role of antigen . It is also related to or classified as pentasaccharide .


The molecule <smiles>O=Cc1ccccc1</smiles> <smiles>O=Cc1ccccc1</smiles> is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has the role of flavouring agent . It has the role of fragrance . It has the role of odorant receptor agonist . It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor . It has the role of plant metabolite . It has the role of EC 3.5.5.1 (nitrilase) inhibitor . It is also related to or classified as benzaldehydes .


The molecule <smiles>CC(=C)C(=O)OCCO</smiles> <smiles>CC(=C)C(=O)OCCO</smiles> is an enoate ester that is the monomethacryloyl derivative of ethylene glycol. It has the role of allergen . It has the role of polymerisation monomer . Its functional parent is methacrylic acid . Its functional parent is ethylene glycol . It is also related to or classified as enoate ester  .


The molecule <smiles>CC(C)C1C(=NC(CC2=CC=C(C=C2)O)C(=NC(CC(=N)O)C(=NC(C(C)O)C(=NC(CCCNC(=N)N)C(=NC(CO)C(=NCC(=NC(CC3=CNC4=CC=CC=C34)C(=NC(CCCNC(=N)N)C(=NC(CC5=CNC6=CC=CC=C56)C(=NC(CC7=CC=C(C=C7)O)C(=NC(C(C)O)C(=NC(CSCC(C(C(CC(=O)O)NNC(CC8=CC=C(C=C8)O)C(=N1)O)=O)=O)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> <smiles>CC(C)C1C(=NC(CC2=CC=C(C=C2)O)C(=NC(CC(=N)O)C(=NC(C(C)O)C(=NC(CCCNC(=N)N)C(=NC(CO)C(=NCC(=NC(CC3=CNC4=CC=CC=C34)C(=NC(CCCNC(=N)N)C(=NC(CC5=CNC6=CC=CC=C56)C(=NC(CC7=CC=C(C=C7)O)C(=NC(C(C)O)C(=NC(CSCC(C(C(CC(=O)O)NNC(CC8=CC=C(C=C8)O)C(=N1)O)=O)=O)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is cP2 is a cyclic peptide that inhibits the JmjC histone demethylases KDM4 with IC50 values of 42 nM and 29 nM for KDM4A and KDM4C, respectively. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)O)C)O</smiles> is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxy-5-methylphenyl groups. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, a polyphenol and a sultone.


The molecule <smiles>CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)OC)O)[N+](=O)[O-])/C#N</smiles> is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding methyl ether. It is an aromatic ether, a monocarboxylic acid amide, a nitrile and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.


The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC([O-])=O)(C(=O)[O-])O)C(=O)[O-])OC)=O</smiles> <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC([O-])=O)(C(=O)[O-])O)C(=O)[O-])OC)=O</smiles> is major microspecies at pH 7.3. Its functional parent is NK13650 B(2-) .  It is also related to or classified as guanidinium ion  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-methyl-4-(trifluoromethyl)thiazole-5-carboxylic acid with the amino group of 2,6-dibromo-4-(trifluoromethoxy)aniline. Used to control Rhizoctonia spp. diseases on rice, potatoes, maize, grass and other crops. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, an aromatic ether, an organofluorine compound, a member of 1,3-thiazoles, a dibromobenzene and an anilide fungicide.


The molecule <smiles>CC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a 17,18-EETeTr(1-) in which the epoxy group has (17S,18R)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(S),18(R)-EETeTr.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OCC(CC3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OCC(CC3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO</smiles> is Isomucronulator 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles> is an oxo monocarboxylic acid anion that is the monoanion obtained by the deprotonation of the carboxy group of aklanonic acid. It is a conjugate base of an aklanonic acid. It is a conjugate acid of an aklanonate(2-).


The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC(N[C@H](C([O-])=O)CC([O-])=O)=O)(C(=O)[O-])O)C(=O)[O-])OC)=O</smiles> <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC(N[C@H](C([O-])=O)CC([O-])=O)=O)(C(=O)[O-])O)C(=O)[O-])OC)=O</smiles> is major microspecies at pH 7.3. Its functional parent is NK13650 B(2-) .  It is also related to or classified as guanidinium ion  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino heptasaccharide consisting of a linear pentasaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->3), (1->3),(1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino heptasaccharide .


The molecule <smiles>CC1=CC=C(C=C1)/C(=C\\CN2CCCC2)/C3=CC=CC(=N3)/C=C/C(=O)O</smiles> is a member of the class of pyridines that is (pyridin-2-yl)acrylic acid substituted at position 6 by a [(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl group. It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis. It has a role as a H1-receptor antagonist. It is an alpha,beta-unsaturated monocarboxylic acid, a member of pyridines, a N-alkylpyrrolidine and an olefinic compound.


The molecule <smiles>C1=CC(=C[N+](=C1)[C@@]2([C@@]([C@@]([C@@](COP(O)([O-])=O)([H])O2)([H])O)([H])O)[H])C(=N)O</smiles> <smiles>C1=CC(=C[N+](=C1)[C@@]2([C@@]([C@@]([C@@](COP(O)([O-])=O)([H])O2)([H])O)([H])O)[H])C(=N)O</smiles> is b-Nicotinamide mononucleotide (B-NMN) is an intermediate in the nicotinamide phosphoribosyltransferase (NAMPT)-catalyzed biosynthesis of nicotinamide adenine dinucleotide (NAD+). NAMPT mediates the condensation of nicotinamide with 5-phosphoribosyl-1-pyrophosphate to produce B-NMN. B-NMN adenyltransferase subsequently converts B-NMN to NAD+. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)Cc1ccc(cc1)C(C)C(O)=O</smiles> <smiles>CC(C)Cc1ccc(cc1)C(C)C(O)=O</smiles> is A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group. It has the role of geroprotector . 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 xenobiotic . It has the role of radical scavenger . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is propionic acid . It is a conjugate acid of ibuprofen(1-) . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CN1C(=C2C(=NC(=N2)Cl)N(C1=O)C)[O-]</smiles> is the anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline. It is a conjugate base of an 8-chlorotheophylline.


The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a leukotriene that is the 14R-(S-glutathionyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a glutathione and a (5Z,8Z,10E,12E)-icosatetraenoic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#22. It derives from an oscr#22. It is a conjugate acid of an oscr#22-CoA(4-).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)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)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OP(=O)(O)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho polysaccharide that consists of the polysaccharide 3-O-phospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a 3-O-phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(4-).


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O</smiles> is A pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase. It has the role of Escherichia coli metabolite . It is a conjugate acid of 3'-UMP(2-) . It is also related to or classified as uridine phosphate , pyrimidine ribonucleoside 3'-monophosphate .


The molecule <smiles>CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3</smiles> is an N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively. It has a role as a dopamine uptake inhibitor.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Leu. It is a tautomer of an Ala-Leu.


The molecule <smiles>COc1cccc2c(OC)c3C[C@@H](Oc3[n+](C)c12)C(C)(C)O</smiles> <smiles>COc1cccc2c(OC)c3C[C@@H](Oc3[n+](C)c12)C(C)(C)O</smiles> is Balfourodinium. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>C=CCO</smiles> is a propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds. It has a role as an insecticide, a herbicide, an antibacterial agent, a fungicide and a plant metabolite. It is a primary allylic alcohol and a propenol.


The molecule <smiles>CCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCO</smiles> is A long-chain fatty alcohol that is tetradecane substituted by a hydroxy group at position 1. It has the role of pheromone . It has the role of volatile oil component . It has the role of plant metabolite .  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as tetradecanol .


The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of 3-hydroxy-4-({2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2,7-disulfonic acid. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a Ponceau S(4-).


The molecule <smiles>Oc1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Oc1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl.  It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as biphenyls , monochlorobenzenes .


The molecule <smiles>CC/C=C\\CC1CC1C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of alpha-mycolic acid type-3 (IV). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group and a distal cis C=C double bond in the meromycolic chain.


The molecule <smiles>[H]C(=O)C=C([H])CCCCCCCC([H])=CCC</smiles> <smiles>[H]C(=O)C=C([H])CCCCCCCC([H])=CCC</smiles> is A tetradecadienal with double bonds at positions 2 and 11. It has the role of flavouring agent . It is also related to or classified as tetradecadienal .


The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\CCCCCCCCCCC</smiles> is a 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl group specified at positions 1 and 2 is (6Z)-octadecenoyl. It has a role as a human metabolite. It derives from a petroselinic acid.


The molecule <smiles>COc1ccc(C(=O)c2ccccc2)c(O)c1</smiles> <smiles>COc1ccc(C(=O)c2ccccc2)c(O)c1</smiles> is A hydroxybenzophenone that is benzophenone which is substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively. It has the role of xenobiotic . It has the role of dermatologic drug . It has the role of protective agent . It has the role of ultraviolet filter . It has the role of environmental contaminant . It is also related to or classified as hydroxybenzophenone , monomethoxybenzene .


The molecule <smiles>O=C1CC(=O)[N-]C(=O)N1</smiles> <smiles>O=C1CC(=O)[N-]C(=O)N1</smiles> is conjugate base of barbituric acid. It is also related to or classified as barbiturate anion .


The molecule <smiles>C1[C@H](C[NH2+][C@@H]1C(=O)[O-])O</smiles> is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of trans-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a trans-4-hydroxy-L-proline.


The molecule <smiles>CCC/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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-hex-2-enoyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It derives from a (Z)-hex-3-enoyl-CoA(4-). It is a conjugate base of a trans-hex-2-enoyl-CoA.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C(OC)=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C(OC)=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> is 5,5'-Dihydroxy-3,6,7,2',4'-pentamethoxyflavone 5'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C</smiles> is a steroid sulfate that is 5alpha-ergostane substituted by sulfate groups at positions 2, 3 and 6 (the (2beta,3alpha,6alpha stereoisomer). It has a role as an anti-HIV-1 agent, an anti-HIV-2 agent and a metabolite. It is a conjugate acid of a halistanol sulfate G(3-). It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>[H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc12</smiles> <smiles>[H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc12</smiles> is dothiepin. It has the role of anticoronaviral agent . It has the role of antidepressant . It is also related to or classified as dibenzothiepine .


The molecule <smiles>O=C(ON=C1OC(CO)C(O)C(O)C1NC(=O)C)NC=2C=CC=CC2</smiles> <smiles>O=C(ON=C1OC(CO)C(O)C(O)C1NC(=O)C)NC=2C=CC=CC2</smiles> is PUGNAc. Its functional parent is N-acetyl-D-glucosamine .    It is also related to or classified as oxime ester  . It is also related to or classified as acetamides , benzenes , carbamate ester , monosaccharide derivative .


The molecule <smiles>[H]O[As]([H])[H]</smiles> <smiles>[H]O[As]([H])[H]</smiles> is arsinous acid. It is a conjugate acid of arsinite . It is also related to or classified as arsenic oxoacid .


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H](C(=O)N3[C@@H](C(N[C@H]1CC4=CC=C(O)C=C4)=O)CCC3)CC5=CC=C(O)C=C5)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H](C(=O)N3[C@@H](C(N[C@H]1CC4=CC=C(O)C=C4)=O)CCC3)CC5=CC=C(O)C=C5)CCC2</smiles> is Cyclo(D -Pro-L -Tyr-L -Pro-L -Tyr). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl</smiles> is a member of the class of triazoles that is 1,2,4-triazole-3-thione substituted at position 2 by a 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl group. It is a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a member of cyclopropanes and a thiocarbonyl compound.


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\CO</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\CO</smiles> is 13-cis-retinol. It has the role of human metabolite . It is also related to or classified as retinol  .


The molecule <smiles>CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O</smiles> <smiles>CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O</smiles> is tris(lactato)aluminium. It is also related to or classified as lactate salt , aluminium coordination entity .


The molecule <smiles>CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O.CS(=O)(=O)O</smiles> is a methanesulfonate salt resulting from the reaction of equimolar amounts of hycanthone and methanesulfonic acid. It was formerly used as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as an alkylating agent, a mutagen and a schistosomicide drug. It contains a hycanthone(1+).


The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)N1C=CC(=O)NC1=O</smiles> <smiles>OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)N1C=CC(=O)NC1=O</smiles> is A 2'-deoxyribonucleoside 3'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyuridine 3'-monophosphate (3'-dUMP); major species at pH 7.3. It is also related to or classified as 2'-deoxynucleoside 3'-monophosphate(2-)  .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Manghaslin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC/C=C\\C[C@@H]([C@@H](/C=C/C(C/C=C\\CCCC(=O)O)O)O)O</smiles> is a trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a trioxilin A3(1-).


The molecule <smiles>OC(=O)\C=C/C(=O)CC(=O)C(O)=O</smiles> <smiles>OC(=O)\C=C/C(=O)CC(=O)C(O)=O</smiles> is 3-maleylpyruvic acid. It is a conjugate acid of 3-maleylpyruvate(2-) . It is also related to or classified as 4,6-dioxohept-2-enedioic acid  . It is also related to or classified as beta-diketone .


The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is A tetracyclic diterpenoid isolated from plant species of the genus Taxus. It has the role of plant metabolite .  It is also related to or classified as acetate ester  . It is also related to or classified as benzoate ester , tetracyclic diterpenoid .


The molecule <smiles>[O-][I-]</smiles> <smiles>[O-][I-]</smiles> is oxidoiodate(.2-). It is also related to or classified as inorganic radical anion , iodine oxide .


The molecule <smiles>OC(=O)Cc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OC(=O)Cc1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the para- position by a nitro group. Its functional parent is phenylacetic acid . It is a conjugate acid of (4-nitrophenyl)acetate . It is also related to or classified as phenylacetic acids , C-nitro compound .


The molecule <smiles>O=C1C(=NC=2C=CC=CC12)C3=C(O)NC=4C=C(Cl)C(Cl)=CC43</smiles> <smiles>O=C1C(=NC=2C=CC=CC12)C3=C(O)NC=4C=C(Cl)C(Cl)=CC43</smiles> is 6,5-dichloroindirubin. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC(N[C@H](C([O-])=O)CC([O-])=O)=O)(C(=O)[O-])O)C(=O)[O-])O)=O</smiles> <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC(N[C@H](C([O-])=O)CC([O-])=O)=O)(C(=O)[O-])O)C(=O)[O-])O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is NK13650 D(2-) .  It is also related to or classified as guanidinium ion  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61</smiles> <smiles>c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61</smiles> is A ortho- and peri-fused polycyclic arene that consists of six peri-fused benzene rings. It is also related to or classified as ortho- and peri-fused polycyclic arene .


The molecule <smiles>C[NH+]1CCC[C@H]1C(=O)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-methylproline; major species at pH 7.3. It has a role as a plant metabolite and a human metabolite. It is a tautomer of a N-methylproline.


The molecule <smiles>C[C@@H](NC(=O)C1=CC(NC(C)=O)=CC=C1C)C1=CC=CC2=CC=CC=C12</smiles> <smiles>C[C@@H](NC(=O)C1=CC(NC(C)=O)=CC=C1C)C1=CC=CC2=CC=CC=C12</smiles> is A benzamide that is GRL-0617 in which one of the hydrogen's of the primary amino group is replaced by an acetyl group. It an inhibitor of SARS-CoV and SARS-CoV-2 papain-like protease (PLpro) with an IC50 of 2.6 muM and 5.0 muM, respectively. It also inhibits SARS-CoV and SARS-CoV-2 infection of Vero E6 cells in vitro (EC50 values are 13.1 and 21 muM, respectively). It has the role of anticoronaviral agent . It has the role of protease inhibitor . Its functional parent is GRL-0617 . It is also related to or classified as secondary carboxamide  . It is also related to or classified as acetamides , benzamides , naphthalenes .


The molecule <smiles>C\C(=C/CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C</smiles> <smiles>C\C(=C/CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A retinol in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It is also related to or classified as retinol  .


The molecule <smiles>O(C(=O)C1C(CCCC1)C(OCCCCCCCCC)=O)C(C(C)C)CC</smiles> <smiles>O(C(=O)C1C(CCCC1)C(OCCCCCCCCC)=O)C(C(C)C)CC</smiles> is 1,2-Cyclohexanedicarboxylic acid, 2-methylpent-3-yl nonyl ester. It is also related to or classified as carboxylic ester  .


The molecule <smiles>O1CC(CC=2C1=C(O)C(OC)=C(O)C2)C3=C(O)C(OC)=C(OC)C=C3</smiles> <smiles>O1CC(CC=2C1=C(O)C(OC)=C(O)C2)C3=C(O)C(OC)=C(OC)C=C3</smiles> is Machaerol C. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](OC([C@H]([C@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O</smiles> is a mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranose derivative. It derives from an alpha-D-Manp-(1->2)-D-Manp.


The molecule <smiles>Oc1ccc(cc1)-c1ccc(O)cc1Cl</smiles> <smiles>Oc1ccc(cc1)-c1ccc(O)cc1Cl</smiles> is A member of the class of hydroxybiphenyls that is biphenyl-4,4'-diol in which the hydrogen at position 2 has been replaced by a chlorine. Its functional parent is biphenyl-4,4'-diol . It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)[O-])O)OS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O)NS([O-])(=O)=O)O</smiles> <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)[O-])O)OS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O)NS([O-])(=O)=O)O</smiles> is A carbohydrate acid derivative anion that is HP_dp02_0008 [alpha-Delta4,5-UA(2S)-(1->4)-alpha-D-GlcpNS] in which the carboxy, sulfamic acid, and sulfooxy groups have undergone deprotonation. It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as organic sulfamate oxoanion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>O1C2=C(C(O)=C(C(OC)=C2C)C)C(=O)C=C1C=3C(O)=CC=CC3</smiles> <smiles>O1C2=C(C(O)=C(C(OC)=C2C)C)C(=O)C=C1C=3C(O)=CC=CC3</smiles> is 5,2'-Dihydroxy-7-methoxy- 6,8-dimethylflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C\C1=C2\N[C@@](C)([C@@H]3[NH+]=C(\C(C)=C4/[NH+]=C(/C=C5\[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O</smiles> <smiles>C\C1=C2\N[C@@](C)([C@@H]3[NH+]=C(\C(C)=C4/[NH+]=C(/C=C5\[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O</smiles> is A precorrin carboxylic acid anion that is the dianionic form of hydrogenobyrinic acid a,c-diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of hydrogenobyrinic acid a,c-diamide(4-) . It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>C1=CC(=CC=C1/C=C/CC[C@@H](CCC2=CC(=C(C=C2)O)O)O)O</smiles> is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a secondary alcohol and a member of catechols.


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-naphthoic acid.. It has the role of mouse metabolite . Its functional parent is 2-naphthoic acid . It is also related to or classified as acyl-CoA  .


The molecule <smiles>O(S([O-])(=O)=O)[C@H]1[C@@H](OC(=C[C@@H]1O)C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS([O-])(=O)=O)O)NS([O-])(=O)=O)O</smiles> <smiles>O(S([O-])(=O)=O)[C@H]1[C@@H](OC(=C[C@@H]1O)C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS([O-])(=O)=O)O)NS([O-])(=O)=O)O</smiles> is A monocarboxylic acid anion obtained by deprotonation of the carboxy group, both sulfate groups and sulfamic acid group of HP_dp02_0009. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as organic sulfamate oxoanion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a fatty acid anion 8:0 and a straight-chain saturated fatty acid anion. It is a conjugate base of an octanoic acid.


The molecule <smiles>COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC(=O)C[C@](C1)([C@H](C)O)[C@@H]23</smiles> <smiles>COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC(=O)C[C@](C1)([C@H](C)O)[C@@H]23</smiles> is Baloxine. It is also related to or classified as alkaloid  . It is also related to or classified as methyl ester  .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A rutinoside consisting of cyanidin having the rutinosyl group at the 3-position. Its functional parent is cyanidin cation . It is a conjugate acid of cyanidin 3-O-rutinoside betaine .  It is also related to or classified as rutinoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as benzenes , disaccharide derivative .


The molecule <smiles>CCCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)O</smiles> is a member of the class of indoles that is 1H-indole which is substituted by a propyl group at position 3 and by a sulfomethyl group at position 5. It is a member of indoles and an organosulfonic acid.


The molecule <smiles>O(C1=CC(CCC)=CC(OC)=C1O)C</smiles> <smiles>O(C1=CC(CCC)=CC(OC)=C1O)C</smiles> is 2,6-Dimethoxy-4-propylphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a pelargonidin.


The molecule <smiles>C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C</smiles> <smiles>C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C</smiles> is Carnosifloside VI.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>CC1=C(CCO1)SC(=O)C</smiles> is a member of the class of dihydrofurans that is 4,5-dihydrofuran substituted at positions 2 and 3 by methyl and thioacetoxy groups respectively. It has a role as a flavouring agent. It is a thioacetate ester and a dihydrofuran.


The molecule <smiles>CCCCCC/C=C/C=C/CCCCCCCC(=O)O</smiles> is an octadeca-9,11-dienoic acid having 9-trans,11-trans-stereochemistry. It has a role as an apoptosis inducer, an antineoplastic agent, an anti-inflammatory agent, an antiatherogenic agent, a bacterial xenobiotic metabolite and a human metabolite.


The molecule <smiles>Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1</smiles> <smiles>Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1</smiles> is 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. It has the role of dopaminergic antagonist . It has the role of antiemetic . It is also related to or classified as benzimidazoles , heteroarylpiperidine .


The molecule <smiles>C(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)N</smiles> is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a disaccharide consisting of alpha-D-glucosyl and alpha-D-galactosyl residues linked (1->4). It is an alpha-D-galactoside and a disaccharide derivative.


The molecule <smiles>Oc1ccc(c(Cl)c1)-c1ccccc1</smiles> <smiles>Oc1ccc(c(Cl)c1)-c1ccccc1</smiles> is 2-Chloro-4-biphenylol.  It is also related to or classified as organochlorine compound  . It is also related to or classified as biphenyls .


The molecule <smiles>Oc1cc(O)c2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1</smiles> <smiles>Oc1cc(O)c2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1</smiles> is A  hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3' and 4' respectively. It has the role of plant metabolite . Its functional parent is aurone . It is a conjugate acid of aureusidin-6-olate . It is also related to or classified as hydroxyaurone .


The molecule <smiles>O=C/1N(O)C(=O)C(CC(C)C)=N\C1=C/C(C)C</smiles> <smiles>O=C/1N(O)C(=O)C(CC(C)C)=N\C1=C/C(C)C</smiles> is Flutimide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O</smiles> <smiles>OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having uracil as the nucleobase. Its functional parent is 3'-UMP . It is a conjugate acid of 2'-deoxyuridine 3'-monophosphate(2-) . It is also related to or classified as deoxyuridine phosphate , pyrimidine 2'-deoxyribonucleoside 3'-monophosphate .


The molecule <smiles>CC(C)c1ccc(C(O)=O)c(O)c1O</smiles> <smiles>CC(C)c1ccc(C(O)=O)c(O)c1O</smiles> is 2,3-dihydroxy-p-cumic acid. Its functional parent is p-cumic acid . It is a conjugate acid of 2,3-dihydroxy-p-cumate . It is also related to or classified as dihydroxybenzoic acid .


The molecule <smiles>C#CC(NC(C1=CC(=CC(=C1)Cl)Cl)=O)(C)C</smiles> <smiles>C#CC(NC(C1=CC(=CC(=C1)Cl)Cl)=O)(C)C</smiles> is A member of the class of benzamides resulting from the formal condensation of the carboxy group of 3,5-dichlorobenzoic acid with the amino group of 2-methylbut-3-yn-2-amine. It is used as a systemic post-emergent herbicide for the control grass and broadleaf weeds in a wide range of in a wide variety of fruit and root crops. It has the role of herbicide . It has the role of agrochemical .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as benzamides .


The molecule <smiles>C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)[C@@H](C4=CC5=C(C=C4)OCO5)O</smiles> is a lignan isolated from the leaves Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.


The molecule <smiles>OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid that is the 30-hydroxy derivative of triacontanoic acid. Its functional parent is triacontanoic acid . It is a conjugate acid of omega-hydroxytriacontanoate . It is also related to or classified as omega-hydroxy-ultra-long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid .


The molecule <smiles>O=C1N([C@H](C(=O)N([C@H]1C(C)C)C)C)C</smiles> <smiles>O=C1N([C@H](C(=O)N([C@H]1C(C)C)C)C)C</smiles> is Cyclo-(N-MeVal-N-MeAla). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C([C@@H](OC(=O)C)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)COC(=O)C</smiles> <smiles>O1C([C@@H](OC(=O)C)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)COC(=O)C</smiles> is Apigenin 7-(4'',6''-diacetylalloside)-4'-alloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O</smiles> is a member of the class of anthracyclines that is beta-rhodomycin lacking the phenolic hydroxy group at position 11. It is an aminoglycoside, an anthracycline, a deoxy hexoside, a monosaccharide derivative, a polyphenol and a member of p-quinones. It is a tautomer of an 11-deoxy-beta-rhodomycin zwitterion.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins A that is prosta-5,8(12),13,17-tetraen-1-oic acid carrying oxo and hydsroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a rat metabolite and a xenobiotic metabolite. It is a prostaglandins B and a secondary alcohol. It is a conjugate acid of a prostaglandin B3(1-).


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(O)C3OC)C4=CC(O)=C(OC)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(O)C3OC)C4=CC(O)=C(OC)C=C4)CO</smiles> is Isolimocitrol 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1C=2OC3C(=O)C(=C(O)C(C3(C(=O)O)CC2C(=O)C=4C1=C(O)C=CC4)OC)C(=O)CC</smiles> <smiles>O=C1C=2OC3C(=O)C(=C(O)C(C3(C(=O)O)CC2C(=O)C=4C1=C(O)C=CC4)OC)C(=O)CC</smiles> is Mutaxanthene A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylserine 34:1 that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.


The molecule <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2)O)O)O</smiles> is a beta-D-galactoside comprising phenyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.


The molecule <smiles>C1(C[C@@H](CC(=C1/C=C/C(=C/C=C/C(=C/C=C\C=C(/C=C/C=C(/C=C/[C@@H]2C(C)(CC(C=C2C)=O)C)\C)\C)/C)/C)C)O)(C)C</smiles> <smiles>C1(C[C@@H](CC(=C1/C=C/C(=C/C=C/C(=C/C=C\C=C(/C=C/C=C(/C=C/[C@@H]2C(C)(CC(C=C2C)=O)C)\C)\C)/C)/C)C)O)(C)C</smiles> is 3-cis-hydroxy-beta,epsilon-caroten-3'-one.  It is also related to or classified as secondary alcohol  . It is also related to or classified as enone  . It is also related to or classified as carotenone .


The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)[NH+]=C(N)N)O)[NH+]=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(C=O)O</smiles> is trication of streptomycin arising from protonation of the guanidino and secondary amino groups. It is a conjugate acid of a streptomycin.


The molecule <smiles>CC(C)(C=O)[C@H](C(=O)O)O</smiles> is the 4-dehydro derivative of (R)-pantoic acid. It is a 2-hydroxy monocarboxylic acid and an aldehyde. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-dehydropantoate.


The molecule <smiles>C1=CC2=C(C=C1Cl)NC(=O)O2</smiles> is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and a sedative. It is a member of 1,3-benzoxazoles, an organochlorine compound and a heteroaryl hydroxy compound.


The molecule <smiles>O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(O)=C6OC)(C)C</smiles> <smiles>O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(O)=C6OC)(C)C</smiles> is Neoacrimarine B. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion 28:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a 2-hydroxyoctacosanoic acid.


The molecule <smiles>CN1C(=O)N(C(=O)C2=C1C=CC(=C2)C(=O)C1=C(O)CCCC1=O)C1=C(C)C=CC=C1C</smiles> <smiles>CN1C(=O)N(C(=O)C2=C1C=CC(=C2)C(=O)C1=C(O)CCCC1=O)C1=C(C)C=CC=C1C</smiles> is A member of the class of quinazolines that is 1-methylquinazoline-2,4(1H,3H)-dione substituted by 2,6-dimethylphenyl and 2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl groups at positions 3 and 6, respectively. It is a HPPD inhibitor and a selective herbicide used for the weed control in Sorghum crops. It has the role of herbicide . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is also related to or classified as enol  .    It is also related to or classified as enone  . It is also related to or classified as quinazolines , methylbenzene , cyclohexenones , aromatic ketone .


The molecule <smiles>O(C(=O)C1C(CCCC1)C(OCCCCCCCCC)=O)C(CCCC)CCC</smiles> <smiles>O(C(=O)C1C(CCCC1)C(OCCCCCCCCC)=O)C(CCCC)CCC</smiles> is 1,2-Cyclohexanedicarboxylic acid, nonyl 4-octyl ester. It is also related to or classified as carboxylic ester  .


The molecule <smiles>[H][C@@]12[C@H](CC[C@@]1(C)[C@H](O)CCC2=C)CC(C)(C)O</smiles> <smiles>[H][C@@]12[C@H](CC[C@@]1(C)[C@H](O)CCC2=C)CC(C)(C)O</smiles> is oppsit-4(15)-ene-1beta,11-diol. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@]36CCC(=O)O6)(C)O)CCC(=O)[O-].[Fe]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of trans-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a trans-heme d hydroxychlorin gamma-spirolactone.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C(OC(=O)C(O)=O)=O</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C(OC(=O)C(O)=O)=O</smiles> is Cyanidin 3-(6''-dioxalylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> is 8-Hydroxyluteolin 7-[6'''-acetylallosyl-(1->2)-6''-acetylglucoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]/1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C=O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and an aldehyde.


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 maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.. It has a role as a human metabolite.


The molecule <smiles>CCCCCCCCCCCCCCC(OC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCC(OC)C(O)=O</smiles> is A long chain fatty acid consisting of hexadecanoic (palmitic) acid carrying a methoxy substituent at position 2; naturally occurring only in the phospholipids of sponges. Its functional parent is hexadecanoic acid . It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl residue at position 7 and a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via glycosidic linkages. It has been isolated from Anthyllis hermanniae. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a quercetin O-glycoside and a trihydroxyflavone.


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(O)=C(O)C2O</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(O)=C(O)C2O</smiles> is 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroxy-3-methoxy-4H-chromen-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[N+](C)(C)[C@@H](CCC1=NC=C(N1)C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It is a conjugate base of a diphthine.


The molecule <smiles>CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O</smiles> <smiles>CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(II)yrinic acid a,c diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[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(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals. It has a role as a human metabolite. It is an amino sulfonic acid and a bile acid taurine conjugate. It derives from a cholic acid. It is a conjugate acid of a taurocholate.


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)C(C(C)=C)C#N</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCCC)C(C(C)=C)C#N</smiles> is Type IV cyanolipid 16:0 ester. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .


The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1</smiles> <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1</smiles> is A  racemate composed of equimolar concentrations of (S)- and (R)-atropine . It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae. It has the role of antidote to sarin poisoning . It has the role of oneirogen . It has the role of bronchodilator agent . It has the role of anti-arrhythmia drug . It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of mydriatic agent . It has the role of anaesthesia adjuvant . It has the role of plant metabolite . It is also related to or classified as racemate .


The molecule <smiles>CC(=CCC/C(=C/COP(=O)([O-])[O-])/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of geranyl phosphate; major species at pH 7.3. It is a conjugate base of a geranyl phosphate.


The molecule <smiles>Clc1ccccc1-c1ccccc1</smiles> <smiles>Clc1ccccc1-c1ccccc1</smiles> is A monochlorobiphenyl carrying a single chloro substituent at position 2. It is also related to or classified as monochlorobiphenyl  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(O)(C)C)COC5OC(C(O)C(O)C5O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(O)(C)C)COC5OC(C(O)C(O)C5O)C</smiles> is Rutaretin 9-rutinoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1O)C3=CC(OC)=C(OS(O)(=O)=O)C=C3</smiles> <smiles>S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1O)C3=CC(OC)=C(OS(O)(=O)=O)C=C3</smiles> is 3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=C(C(=C1Cl)CC(=O)[O-])Cl)Cl</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of chlorfenac. It has a role as a synthetic auxin and a herbicide. It is a conjugate base of a chlorfenac.


The molecule <smiles>CSCCC(=O)C(O)=O</smiles> <smiles>CSCCC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase. Its functional parent is L-methionine . Its functional parent is butyric acid . It is a conjugate acid of 4-methylthio-2-oxobutanoate . It is also related to or classified as omega-(methylthio)-2-oxocarboxylic acid .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC(CC[C@H](N)C(O)=O)CN)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC(CC[C@H](N)C(O)=O)CN)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an O-glycosyl amino acid that is L-lysine in which one of the methylene hydrogens at position 5 has been replaced by an (alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl)oxy group. It has the role of marine metabolite . Its functional parent is alpha-D-Glcp-(1->2)-beta-D-Galp . It is also related to or classified as L-lysine derivative , O-glycosyl amino acid , glycosylgalactose derivative .


The molecule <smiles>[H][C@@]1(CCc2cc(F)ccc2O1)[C@H](O)CNC[C@@H](O)[C@]1([H])CCc2cc(F)ccc2O1</smiles> <smiles>[H][C@@]1(CCc2cc(F)ccc2O1)[C@H](O)CNC[C@@H](O)[C@]1([H])CCc2cc(F)ccc2O1</smiles> is A 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration. It is also related to or classified as 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]  .


The molecule <smiles>C1=CC=C(C=C1)C2=C(SC(=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4</smiles> is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of monochlorobenzenes.


The molecule <smiles>ClC(CCCC[C@@H]([C@@H](OC(=O)C)C1=CC(O)=CC(=C1)O)C)CCCC</smiles> <smiles>ClC(CCCC[C@@H]([C@@H](OC(=O)C)C1=CC(O)=CC(=C1)O)C)CCCC</smiles> is Cylindrofridin A. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O</smiles> <smiles>CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate .


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)C)C)OC1</smiles> is a sapogenin that is spirostan which is substituted by a hydroxy group at the 3beta position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone. It has a role as an apoptosis inducer, an antiviral agent, an antineoplastic agent and a metabolite. It is a 3beta-sterol, a spiroketal, a hexacyclic triterpenoid and a sapogenin. It derives from a hydride of a spirostan.


The molecule <smiles>FC1=CC=CC(F)=C1\N=N\C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> <smiles>FC1=CC=CC(F)=C1\N=N\C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> is the trans isomer of piCRAC-1. It is also related to or classified as piCRAC-1  .


The molecule <smiles>N#CC1=CC=C(C=C1)C2CCN(C(=O)C3=CC(C4=NNC(=N4)C)=C(C=C3C)C5CCC5)CC2</smiles> <smiles>N#CC1=CC=C(C=C1)C2CCN(C(=O)C3=CC(C4=NNC(=N4)C)=C(C=C3C)C5CCC5)CC2</smiles> is denifanstat is an orally bioavailable fatty acid synthase (FASN) inhibitor, with potential antineoplastic activity. Upon administration, denifanstat binds to and blocks FASN, which prevents the synthesis of palmitate needed for tumor cell growth and survival. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C[C@@H](C(=O)O)N)C=O</smiles> is a glutamic semialdehyde arising from formal reduction of the side-chain carboxy group of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a L-glutamic 5-semialdehyde zwitterion.


The molecule <smiles>COc1cc(\C=C\C(=O)NCC([O-])=O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)NCC([O-])=O)ccc1O</smiles> is an N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3. It is also related to or classified as N-acylglycinate  .


The molecule <smiles>CCCCC/C=C/CO</smiles> is a medium-chain primary fatty alcohol that is (E)-2-octene substituted by a hydroxy group at position 1. It has a role as a flavouring agent and a fragrance. It is an alkenyl alcohol, a medium-chain primary fatty alcohol and a primary allylic alcohol.


The molecule <smiles>CCNc1nc(Cl)nc(NC(C)C)n1</smiles> <smiles>CCNc1nc(Cl)nc(NC(C)C)n1</smiles> is A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is 6-chloro-1,3,5-triazine-2,4-diamine . It is also related to or classified as chloro-1,3,5-triazine , diamino-1,3,5-triazine .


The molecule <smiles>FC1=CC=CC(F)=C1\N=N/C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> <smiles>FC1=CC=CC(F)=C1\N=N/C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> is the cis isomer of piCRAC-1. It is also related to or classified as piCRAC-1  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-methionine, L-serine, and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-methionine, a L-serine and a L-arginine.


The molecule <smiles>NC(CO)C(O)CC(O)C(N)C(O)C(O)C(=O)NC(CNC(N)=O)C(N)=O</smiles> <smiles>NC(CO)C(O)CC(O)C(N)C(O)C(O)C(=O)NC(CNC(N)=O)C(N)=O</smiles> is 4,8-diamino-N-[1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide. It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as primary alcohol  . It is also related to or classified as polyketide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as pentol  . It is also related to or classified as ureas , primary amino compound .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O</smiles> is a pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite. It is a pyrimidine ribonucleoside 3'-monophosphate and a uridine phosphate. It is a conjugate acid of a 3'-UMP(2-).


The molecule <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CNC3=C2C=CC=C3)=O</smiles> <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CNC3=C2C=CC=C3)=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion  . It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as dipeptide  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CCCCC/C=C\\C[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an 11,12-EET in which the epoxy moiety has 11S,12R-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of an (11S,12R)-EET(1-). It is an enantiomer of an (11R,12S)-EET.


The molecule <smiles>CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O</smiles> <smiles>CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of resolvin D5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate .


The molecule <smiles>C(C(C(CS)O)O)S</smiles> is the threo-diastereomer of 1,4-dimercaptobutane-2,3-diol. It has a role as a reducing agent, a chelator and a human metabolite. It is a dithiol and a 1,4-dimercaptobutane-2,3-diol.


The molecule <smiles>O(C1=CC(O)=C(C=C1)C=O)C</smiles> <smiles>O(C1=CC(O)=C(C=C1)C=O)C</smiles> is 2-Hydroxy-4-methoxybenzaldehyde. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1=C(C=CC(=C1)Cl)OCC(=O)O</smiles> is a chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2. It has a role as a synthetic auxin, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes.


The molecule <smiles>c1cc2cccc3c4cccc5cccc(c(c1)c23)c45</smiles> <smiles>c1cc2cccc3c4cccc5cccc(c(c1)c23)c45</smiles> is an ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings. It is also related to or classified as ortho- and peri-fused polycyclic arene , perylenes .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O</smiles> is a tetrapeptide composed of L-arginine, L-threonine and two L-cysteine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-threonine and a L-cysteine.


The molecule <smiles>CCCC(N)C(O)=O</smiles> <smiles>CCCC(N)C(O)=O</smiles> is an alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group. Its functional parent is valeric acid . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>O=[N+]([O-])NC1=NC=CN1CC2=CN=C(Cl)C=C2</smiles> <smiles>O=[N+]([O-])NC1=NC=CN1CC2=CN=C(Cl)C=C2</smiles> is imidacloprid-olefin. It has the role of neonicotinoid insectide . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC(S)CCCO</smiles> <smiles>CCCCC(S)CCCO</smiles> is an alkanethiol that is octane substituted at positions 1 and 4 by hydroxy and sulfanyl groups respectively. It has the role of flavouring agent . It is also related to or classified as primary alcohol  . It is also related to or classified as alkanethiol  .


The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 40 carbons in total with 7 double bonds. It has the role of metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O</smiles> is a dicarboxylic acid and an organic heterotricyclic compound. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and an anti-allergic agent. It is a conjugate acid of a nedocromil(2-).


The molecule <smiles>N[C@H](CO)[C@@H](O)C[C@H](O)[C@H](N)[C@H](O)[C@@H](O)C(=O)N[C@@H](CNC(N)=O)C(N)=O</smiles> <smiles>N[C@H](CO)[C@@H](O)C[C@H](O)[C@H](N)[C@H](O)[C@@H](O)C(=O)N[C@@H](CNC(N)=O)C(N)=O</smiles> is the (+)-enantiomer of zwittermicin A. It is a water-soluble natural antibiotic from the fermentation of the soil-borne bacterium Bacillus cereus and shows significant activity against phytopathogenic fungi. It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as 4,8-diamino-N-[1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide  . It is also related to or classified as peptide antibiotic .


The molecule <smiles>C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)(=O)O</smiles> <smiles>C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)(=O)O</smiles> is A polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17R-position. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of 17(R)-HDoHE(1-) . It is also related to or classified as (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid  .


The molecule <smiles>OC(=O)[C@H]1NCC2=CC=CC=C12</smiles> <smiles>OC(=O)[C@H]1NCC2=CC=CC=C12</smiles> is A non-proteinogenic alpha-amino acid in which benzene is ortho-fused onto the C-3-C-4 bond of L-proline. It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)[O-])[NH3+])O</smiles> is a D-alpha-amino acid zwitterion that is D-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-tyrosine.


The molecule <smiles>CC(C)=CCc1cc(ccc1O)\C=C1OC(=O)C(=C/1O)c1ccc(O)c(CC=C(C)C)c1</smiles> <smiles>CC(C)=CCc1cc(ccc1O)\C=C1OC(=O)C(=C/1O)c1ccc(O)c(CC=C(C)C)c1</smiles> is aspulvinone H. It is a conjugate acid of aspulvinone H(1-) . It is also related to or classified as aspulvinone .


The molecule <smiles>[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=[N+]([O-])C(C)(C)C)C(=C1)S(=O)(=O)[O-]</smiles> <smiles>[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=[N+]([O-])C(C)(C)C)C(=C1)S(=O)(=O)[O-]</smiles> is disufenton Sodium is a disulfonyl derivative of phenyl-tert-butyl nitrone (PBN), with potential anti-glioma activity. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCC[C@@](C)(C/C=C/[C@@H]1[C@H](CC(=O)[C@H]1CCCCCCC(=O)OC)O)O</smiles> is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16S-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11R,16R)-misoprostol.


The molecule <smiles>NC1(Cc2ccc(O)cc2)C(=O)NC(=O)N\C1=N\C[C@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>NC1(Cc2ccc(O)cc2)C(=O)NC(=O)N\C1=N\C[C@H](O)[C@H](O)[C@H](O)CO</smiles> is A member of the class of pyrimidones that is 5,6-diamino-5-[(4-hydroxyphenyl)methyl]pyrimidine-2,4-dione in which the imino hydrogen at position 6 is replaced by a D-ribityl group. Its functional parent is ribitol . It is also related to or classified as phenols  . It is also related to or classified as pyrimidone , primary amino compound .


The molecule <smiles>[Ca++]</smiles> <smiles>[Ca++]</smiles> is calcium(2+). It has the role of cofactor . It has the role of human metabolite . It is also related to or classified as monoatomic dication  . It is also related to or classified as calcium cation , divalent metal cation .


The molecule <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(=O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(=O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCC2</smiles> is Nocardiopsin C. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[H][C@@]1(CCc2cc(F)ccc2O1)[C@@H](O)CNC[C@H](O)[C@]1([H])CCc2cc(F)ccc2O1</smiles> <smiles>[H][C@@]1(CCc2cc(F)ccc2O1)[C@@H](O)CNC[C@H](O)[C@]1([H])CCc2cc(F)ccc2O1</smiles> is A 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1S,1'S,2R,2'S)-configuration. It is also related to or classified as 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]  .


The molecule <smiles>O(C1CC(CC(C1)C)(C)C)C(=O)C(C)=C</smiles> <smiles>O(C1CC(CC(C1)C)(C)C)C(=O)C(C)=C</smiles> is 2-Propenoic acid, 2-methyl-, 3,3,5-trimethylcyclohexyl ester. It is also related to or classified as enoate ester  .


The molecule <smiles>C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a catechin that is flavan carrying five hydroxy substituents at positions 3, 3', 4', 5 and 7 (the 2S,3S-stereoisomer). It has a role as a cyclooxygenase 1 inhibitor and a plant metabolite. It is a catechin and a polyphenol. It is an enantiomer of a (-)-epicatechin.


The molecule <smiles>C(CCCCCCCCCC(C(=O)[H])O)CCCC</smiles> <smiles>C(CCCCCCCCCC(C(=O)[H])O)CCCC</smiles> is A hydroxy fatty aldehyde that is hexadecanal in which one of the hydrogens at position 2 has been replaced by a hydroxy group. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is hexadecanal .  It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as hydroxy fatty aldehyde .


The molecule <smiles>[H]C(=O)C[C@H](C)CCC=C(C)C</smiles> <smiles>[H]C(=O)C[C@H](C)CCC=C(C)C</smiles> is the (3R)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal). It is also related to or classified as citronellal  .


The molecule <smiles>ClC1=C2C3=C4C=5[C@@](OC([C@@]6([C@@]3([C@](C6)(C(C2)=C)[H])[H])[H])(C)C)([C@]7([C@@]([C@@]8([C@](O)([C@@]9%10O[C@@]9([C@@H](O)[C@H](O[C@]%10(CC8)[H])C(C)=C)[H])CC7)C)(C5NC4=C1)C)[H])[H]</smiles> <smiles>ClC1=C2C3=C4C=5[C@@](OC([C@@]6([C@@]3([C@](C6)(C(C2)=C)[H])[H])[H])(C)C)([C@]7([C@@]([C@@]8([C@](O)([C@@]9%10O[C@@]9([C@@H](O)[C@H](O[C@]%10(CC8)[H])C(C)=C)[H])CC7)C)(C5NC4=C1)C)[H])[H]</smiles> is Penitrem F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>N[C@@H](CO)[C@H](O)C[C@@H](O)[C@@H](N)[C@@H](O)[C@H](O)C(=O)N[C@H](CNC(N)=O)C(N)=O</smiles> <smiles>N[C@@H](CO)[C@H](O)C[C@@H](O)[C@@H](N)[C@@H](O)[C@H](O)C(=O)N[C@H](CNC(N)=O)C(N)=O</smiles> is the (-)-enantiomer of zwittermicin A. It is also related to or classified as 4,8-diamino-N-[1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide  .


The molecule <smiles>O(C(CC1OC(=O)CCNC(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C2N(CCC2)C1=O)C(CC)C)C)C(C)C)C)C)(C)C)C3OC(C(O)C(O)C3O)CO</smiles> <smiles>O(C(CC1OC(=O)CCNC(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C2N(CCC2)C1=O)C(CC)C)C)C(C)C)C)C)(C)C)C3OC(C(O)C(O)C3O)CO</smiles> is beta-D-Glucosyloxydestruxin B. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C[C@H]([C@H](C1=CC=CC=C1)O)[NH2+]C</smiles> is an organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. It is an enantiomer of a (-)-ephedrinium.


The molecule <smiles>C/C=C/C=C/CCCC/C=C/C1=CC(=C(C(=O)O1)CO)OC</smiles> is a prosolanapyrone that is prosolanapyrone I in which one of the hydrogens of the methyl substituent at position 3 of the pyrone ring is substituted by a hydroxy group. It is a prosolanapyrone and a primary alcohol.


The molecule <smiles>C(=C(/C(=O)O)\\[O-])(\\C(=O)O)/[O-]</smiles> is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of dihydroxyfumaric acid. It derives from a fumarate(2-). It is a conjugate base of a dihydroxyfumaric acid.


The molecule <smiles>O=C1C(SC(=NCCC)N1C=2C=CC=CC2C)=CC3=CC=C(OCC(O)CO)C(Cl)=C3</smiles> <smiles>O=C1C(SC(=NCCC)N1C=2C=CC=CC2C)=CC3=CC=C(OCC(O)CO)C(Cl)=C3</smiles> is ponesimod is a Sphingosine 1-phosphate Receptor Modulator. The mechanism of action of ponesimod is as a Sphingosine 1-Phosphate Receptor Modulator. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a sphinganine derivative having a beta-D-glucosyl group at the 1-position and an octadecanoyl group attached to the nitrogen. It has a role as an epitope.


The molecule <smiles>O1C2C(C(=O)C3=C1C=4CC(OC4C=C3)C(COC5OC(C(O)C(O)C5O)CO)=C)C=6C(OC2)=CC(OC)=C(OC)C6</smiles> <smiles>O1C2C(C(=O)C3=C1C=4CC(OC4C=C3)C(COC5OC(C(O)C(O)C5O)CO)=C)C=6C(OC2)=CC(OC)=C(OC)C6</smiles> is Amorphigenin O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as rotenoid .


The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=C[C@]34C)O</smiles> is a synthetic glucocorticoid resulting from the formal condensation of the 21-hydroxy group of prednisolone with one of the hydroxy groups of phosphoric acid. It is a prodrug for prednisolone that is activated in vivo by phosphatases. It has a role as an anti-inflammatory agent, a glucocorticoid receptor agonist, a prodrug and an antineoplastic agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a prednisolone. It is a conjugate acid of a prednisolone phosphate(2-).


The molecule <smiles>CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> <smiles>CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is dianion of S-methyl-5-thio-alpha-D-ribose 1-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCC(C)CC(=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> <smiles>CCCCCCCCC(C)CC(=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 A 3-methyl fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylundecanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as 3-methyl fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> <smiles>OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> is A triarylmethane that is tris(4-chlorophenyl)methane in which the hydrogen of the central carbon is replaced by a hydroxy group. It is a byproduct of DDT manufacturing and is a highly persistent contaminant found in the environment and which bio-accumulates in marine species. It has the role of persistent organic pollutant . Its functional parent is tris(4-chlorophenyl)methane . It is also related to or classified as tertiary alcohol  . It is also related to or classified as triarylmethane , monochlorobenzenes .


The molecule <smiles>O1N(C(CC1C#N)(C(OC)=O)C(OC)=O)C</smiles> <smiles>O1N(C(CC1C#N)(C(OC)=O)C(OC)=O)C</smiles> is 3-Cyano-5,5-dimethoxycarbonyl-N-methylisoxazolidine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CC(=O)[C@H](CC(=O)O)N)O)O)O)N</smiles> is an organic phosphonate that is adenosine having a [(3S)-3-amino-4-carboxy-2-oxobutyl](hydroxy)phosphoryl group attached at position 5'. It has a role as a metabolite. It is an organic phosphonate, a L-aspartic acid derivative and a beta-amino acid. It derives from an adenosine.


The molecule <smiles>CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F</smiles> <smiles>CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F</smiles> is alpelisib is a phosphatidylinositol 3-kinase (PI3K) inhibitor with potent antitumor activity. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-valine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-serine.


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O</smiles> is a trienoic fatty acid that is (6E,8Z,11Z)-icosatrienoic acid carrying an additional oxo substituent at position 5. It has a role as a human xenobiotic metabolite. It is an oxo fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 5-oxo-ETrE(1-).


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone glycoside that is  butin substituted by two beta-D-glucopyranosyl residues at positions 7 and 3' respectively. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is butin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as monohydroxyflavanone , flavanone glycoside .


The molecule <smiles>C1=CC(=C(C(=C1)O)O)C2=C(C(=CC=C2)O)O</smiles> is a biphenyl that has four hydroxy groups attached to the benzenoid ring system (position 2,2',3 and 3'); majos species at pH 7.3 It is a member of catechols and a member of hydroxybiphenyls.


The molecule <smiles>Oc1ccc(cc1)\C=C1OC(=O)C(=C/1O)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)\C=C1OC(=O)C(=C/1O)c1ccc(O)cc1</smiles> is A 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one in which the double bond adopts a Z-configuration. It is a marine metabolite isolated from the fungus Aspergillus terreus and exhibits antiviral activity. It has the role of antiviral agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is a conjugate acid of aspulvinone E(1-) . It is also related to or classified as 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one  . It is also related to or classified as aspulvinone .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C(=C(O)C(O)=C2O)C(=O)CCC3=CC=C(OC)C=C3)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C(=C(O)C(O)=C2O)C(=O)CCC3=CC=C(OC)C=C3)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{2,3,4,6-tetrahydroxy-5-[3-(4-methoxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It derives from an arachidonic acid and a hexadecanoic acid.


The molecule <smiles>O1[C@@H](O[C@](CC/C=C(/CC\C=C(\CC/C=C(\CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)/C)/C)\C)(C)C=C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@](CC/C=C(/CC\C=C(\CC/C=C(\CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)/C)/C)\C)(C)C=C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is Lyciumoside I. It is also related to or classified as disaccharide derivative , diterpene glycoside .


The molecule <smiles>[Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl</smiles> <smiles>[Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl</smiles> is the hydrochloride salt of ketamine. It has the role of analgesic . It has the role of intravenous anaesthetic . It has the role of NMDA receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>O(C1=C(O)C=C(OC)C=C1)C</smiles> <smiles>O(C1=C(O)C=C(OC)C=C1)C</smiles> is 2,5-Dimethoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>OC(=O)CC=1N=CN(C)C1</smiles> <smiles>OC(=O)CC=1N=CN(C)C1</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1-methyl-1H-imidazol-4-yl group. It has the role of metabolite . It has the role of GABA agonist . Its functional parent is acetic acid . It is a conjugate acid of 1-methyl-4-imidazoleacetate . It is also related to or classified as imidazoles , monocarboxylic acid .


The molecule <smiles>COC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>COC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O</smiles> is A dinitrophenol that is phenol substituted by a methoxy group at position 2 and nitro groups at positions 4 and 6. It is also related to or classified as guaiacols  . It is also related to or classified as dinitrophenol  .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is a glycophytoceramide that consists of phytosphingosine having an alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen.


The molecule <smiles>C1=CC(=C(C=C1F)C(=O)O)N</smiles> is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 5 on the phenyl ring is replaced by fluorine. It has a role as an antimetabolite. It is an aminobenzoic acid and an organofluorine compound. It derives from an anthranilic acid.


The molecule <smiles>OC(=O)C1CSSC1</smiles> <smiles>OC(=O)C1CSSC1</smiles> is asparagusic acid. It is a conjugate acid of asparagusate . It is also related to or classified as sulfur-containing carboxylic acid , dithiolanecarboxylic acid , dithiolanes .


The molecule <smiles>O[As](O)(=O)c1ccccc1</smiles> <smiles>O[As](O)(=O)c1ccccc1</smiles> is phenylarsonic acid. It is a conjugate acid of phenylarsonate(1-) . It is also related to or classified as organoarsonic acid , arsonic acids .


The molecule <smiles>C1=C(C=C(C=C1O)O)O</smiles> is a benzenetriol with hydroxy groups at position 1, 3 and 5. It has a role as an algal metabolite.