The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/CO)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol, and in which residue 9 (N-methylleucine) has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups. It has a role as a drug metabolite. It is a cyclosporin A derivative, a tertiary alcohol and a primary allylic alcohol. It derives from a cyclosporin A metabolite M1 and a cyclosporin A metabolite M17.


The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of deoxycholic acid. It derives from a coenzyme A and a deoxycholic acid. It is a conjugate acid of a deoxycholoyl-CoA(4-).


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)C[C@H](O)C(O)(C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)C[C@H](O)C(O)(C)C)NC2C(C=C)(C)C)C</smiles> is Rubrumazine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>FC1=CC=C(C=C1)C#N</smiles> <smiles>FC1=CC=C(C=C1)C#N</smiles> is 4-Fluorobenzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O</smiles> is a galactopyranose having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactose and a galactopyranose.


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CC/C=C(\\C)/CCCC(C)(C)O)/C)/C)/C)C</smiles> is a carotenol obtained by formal hydration across the double bonds a position 1 of neurosporene. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a neurosporene.


The molecule <smiles>CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O</smiles> is an aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5. It has a role as an Escherichia coli metabolite. It is an aminopyrimidine and an alkyl diphosphate. It is a conjugate acid of a 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-).


The molecule <smiles>C[NH2+][C@@H](CC1=CN=CN1)C(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(alpha)-methyl-L-histidine. It is a tautomer of a N(alpha)-methyl-L-histidine.


The molecule <smiles>C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C</smiles> <smiles>C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C</smiles> is A member of the class of ureas in which three of the four hydrogens are replaced by 4-fluorobenzyl, 1-methylpiperidin-4-yl, and 4-(isopropyloxy)benzyl groups. An atypical antipsychotic that is used (in the form of its tartrate salt) for treatment of hallucinations and delusions associated with Parkinson's disease. It has the role of 5-hydroxytryptamine 2A receptor inverse agonist . It has the role of antipsychotic agent . It has the role of serotonergic antagonist .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , aromatic ether , ureas , tertiary amino compound .


The molecule <smiles>N#CC=1C=C(CC)C=CC1</smiles> <smiles>N#CC=1C=C(CC)C=CC1</smiles> is 3-Ethylbenzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O</smiles> is a hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenylpropyl group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor.


The molecule <smiles>N[C@@H](Cc1cc(\N=C\Cc2ccccc2)c(O)cc1O)C(O)=O</smiles> <smiles>N[C@@H](Cc1cc(\N=C\Cc2ccccc2)c(O)cc1O)C(O)=O</smiles> is an imine that is L-tyrosine bearing an additional hydroxy substituent at position 2 as well as a (2-phenylethylidene)amino substituent at position 5. It has the role of metabolite . Its functional parent is 2-phenylethylamine . It is also related to or classified as imine  . It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCN1C[C@@]2(CC[C@@H](C34[C@@H]2C[C@@H](C31)[C@@]5(CC[C@@H]6C[C@@H]4[C@@H]5C(=O)O6)OC(=O)C)OC)C</smiles> is a diterpene alkaloid isolated from the roots of Delphinium denudatum that exhibits antifungal activity. It has a role as an antifungal agent. It is a delta-lactone, an ether, an acetate ester, a bridged compound, a tertiary amine and a diterpene alkaloid.


The molecule <smiles>S(C=1N=CC=CC1C(O)=O)CC</smiles> <smiles>S(C=1N=CC=CC1C(O)=O)CC</smiles> is 2-(Ethylthio)nicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>[215Po]</smiles> <smiles>[215Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 214.999415 and half-life of 1.781 ms. It is also related to or classified as polonium atom  .


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)CCCCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-phenyloctanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-glutamic acid. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme gamma-F420-2(5-) and a coenzyme gamma-F420-2(4-).


The molecule <smiles>C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> <smiles>C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> is an optically active tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as an (R)-2-hydroxypropyl group at position 10. It is also related to or classified as H3HP-DO3A  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,3-diglyceride in which both acyl groups are specified as linoleoyl. It is a 1,3-diglyceride and a dilinoleoylglycerol. It derives from a linoleic acid.


The molecule <smiles>ClC=1SC(=C(N1)C)C(OCC)=O</smiles> <smiles>ClC=1SC(=C(N1)C)C(OCC)=O</smiles> is Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>[O-][As]=O.[Na+]</smiles> is an inoganic sodium salt with formula with formula NaAsO2. It has a role as an insecticide, an antibacterial agent, a herbicide, a rodenticide, a carcinogenic agent, an antineoplastic agent and an antifungal agent. It is an arsenic molecular entity and an inorganic sodium salt.


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


The molecule <smiles>C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O</smiles> is tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug and an antimalarial.


The molecule <smiles>C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)C(C(OC[C@H]3O[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)COP(O)(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC</smiles> <smiles>C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)C(C(OC[C@H]3O[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)COP(O)(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC</smiles> is A trehalose monomycolate that is alpha,alpha-trehalose 6-phosphate carrying an additional mycolyl substituent at position 6'. It is also related to or classified as trehalose phosphate , trehalose monomycolate , monoacyl alpha,alpha-trehalose .


The molecule <smiles>FC1=CC=C(F)C(=C1)COC2=CC=C(OC3=CC=C(OCC)C=C3N)C=C2</smiles> <smiles>FC1=CC=C(F)C(=C1)COC2=CC=C(OC3=CC=C(OCC)C=C3N)C=C2</smiles> is SEA0400. It has the role of inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@@H](C1=CC=C(C=C1)O)N</smiles> is a dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-alanine derivative.


The molecule <smiles>CCCCCCCCCCCCN1C[C@@H](OC[C@H]1C)C</smiles> is a 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has S configuration, whilst that adjacent to the nitrogen has R configuration. It is an enantiomer of a (2R,5S)-4-dodecyl-2,5-dimethylmorpholine.


The molecule <smiles>S1C2=C(NC=NC2=O)C=C1</smiles> <smiles>S1C2=C(NC=NC2=O)C=C1</smiles> is 1,4-Dihydrothieno[3,2-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[214Po]</smiles> <smiles>[214Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 213.995186 and half-life of 164.3 mus. It is also related to or classified as polonium atom  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC2=CC=CC=C2)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide having a 6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.


The molecule <smiles>CC(O)CN1CCN(CCN(CCN(CC1)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>CC(O)CN1CCN(CCN(CCN(CC1)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid (HP-DO3A). It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CCCC1=CC(=C(C(=C1)OC)O)CC2=C(C(=CC(=C2)CCC)OC)O</smiles> is a diarylmethane that is diphenylmethane substituted by hydroxy group at positions 2 and 2', methoxy groups st positions 3 and 3', and propyl groups at positions 5 and 5' respectively. It is a diarylmethane and a member of guaiacols. It derives from a hydride of a diphenylmethane.


The molecule <smiles>C[C@]12CC[C@H](C1(C)C)C[C@H]2OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (-)-bornyl diphosphate; major species at pH 7.3. It is a conjugate base of a (-)-bornyl diphosphate.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O</smiles> is a dimeric benzoate ester obtained by intermolecular condensation between the carboxy of one molecule of salicylic acid with the phenol group of a second. It is a prodrug for salycylic acid that is used for treatment of rheumatoid arthritis and osteoarthritis and also shows activity against type II diabetes. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a hypoglycemic agent, an antineoplastic agent, an EC 3.5.2.6 (beta-lactamase) inhibitor and a prodrug. It is a benzoate ester, a member of benzoic acids, a member of phenols and a member of salicylates. It derives from a salicylic acid.


The molecule <smiles>FC=1C=2NC(=CC(=O)C2C=C(F)C1)C</smiles> <smiles>FC=1C=2NC(=CC(=O)C2C=C(F)C1)C</smiles> is 6,8-Difluoro-2-methylquinolin-4-ol.  It is also related to or classified as organofluorine compound  . It is also related to or classified as quinolone .


The molecule <smiles>C1C2=C(CCC1)C(N(C2=O)C=3C=CC(=CC3)Cl)=O</smiles> <smiles>C1C2=C(CCC1)C(N(C2=O)C=3C=CC(=CC3)Cl)=O</smiles> is A member of the class of phthalimides that is 4,5,6,7-tetrahydrophthalimide in which the nitrogen has been substituted by a p-chlorophenyl group. It is used as a herbicide. It has the role of herbicide . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor .  It is also related to or classified as phthalimides  . It is also related to or classified as maleimides , monochlorobenzenes .


The molecule <smiles>C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O</smiles> is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergia odorifera and has a protective affect against oxidative stress-induced mitochondrial dysfunction. It has a role as an antioxidant, a protective agent and a metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>CCC(C)C(C(=O)O)O</smiles> is a branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2. It is a branched-chain fatty acid, a short-chain fatty acid and a 2-hydroxy fatty acid. It is a conjugate acid of a 2-hydroxy-3-methylpentanoate.


The molecule <smiles>O=C([O-])CCC1NC(=S)NC1=O</smiles> <smiles>O=C([O-])CCC1NC(=S)NC1=O</smiles> is 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate. It is also related to or classified as carboxylic acid anion  . It is also related to or classified as imidazolidinone .


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. It has a role as a phytoestrogen and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a daidzein. It is a conjugate acid of a formononetin(1-).


The molecule <smiles>CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)C)O</smiles> is a polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a beta-hydroxy ketone, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.


The molecule <smiles>S1C(C(NC1)C(O)=O)(C)C</smiles> <smiles>S1C(C(NC1)C(O)=O)(C)C</smiles> is 5,5-Dimethyl-1,3-thiazolane-4-carboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[216Po]</smiles> <smiles>[216Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 216.001905 and half-life of 0.145 s. It is also related to or classified as polonium atom  .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1N)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-amino sugar consisting of UDP-D-glucosamine having a (3R)-3-hydroxytetradecanoyl group attached at the 3-position of the glucosamine ring. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-).


The molecule <smiles>OC(=O)\C=C\C(O)=O.[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1</smiles> <smiles>OC(=O)\C=C\C(O)=O.[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1</smiles> is the fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has the role of H1-receptor antagonist . It has the role of muscarinic antagonist . It has the role of anti-allergic agent . It has the role of antipruritic drug . It is also related to or classified as fumarate salt .


The molecule <smiles>CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of diltiazem and hydrogen chloride. A calcium-channel blocker and vasodilator, it is used in the management of angina pectoris and hypertension. It has a role as an antihypertensive agent, a vasodilator agent and a calcium channel blocker. It contains a diltiazem(1+). It is an enantiomer of an ent-diltiazem hydrochloride.


The molecule <smiles>CSCCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group. It derives from a butylglucosinolate. It is a conjugate base of a glucoerucin.


The molecule <smiles>C1=CC=NC(=C1)SSC2=CC=CC=N2</smiles> is a member of the class of pyridines that is pyridine which is substituted by a pyridin-2-yldisulfanediyl group at position 2. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thiols. It has a role as an oxidising agent. It is an organic disulfide and a member of pyridines.


The molecule <smiles>OC1C(=CC(=O)C(O)=C1)C=CC(O)=O</smiles> <smiles>OC1C(=CC(=O)C(O)=C1)C=CC(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl group. It has the role of plant metabolite . Its functional parent is acrylic acid . It is also related to or classified as enol  . 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 cyclohexenones , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>Cl.COC1=C(OC)C=C2CNCCC2=C1</smiles> <smiles>Cl.COC1=C(OC)C=C2CNCCC2=C1</smiles> is the hydrochloride salt of heliamine. It has the role of plant metabolite . It is also related to or classified as hydrochloride .


The molecule <smiles>CCCC/C=C\\CCCCCCCCCCCC(=O)[O-]</smiles> is an octadecenoate that is the conjugate base of (13Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z)-octadecenoic acid.


The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is a stereoisomer of rosmarinate having (R)-configuration. It has a role as a plant metabolite. It is a conjugate base of a (R)-rosmarinic acid.


The molecule <smiles>C1CCCCCCCCCCCCC1</smiles> <smiles>C1CCCCCCCCCCCCC1</smiles> is A cycloalkane that consists of fourteen carbons each bonded with two hydrogens. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as cycloalkane  .


The molecule <smiles>C1CC(=O)N(C1=O)OC(=O)CC2=CC(=C(C=C2)O)[N+](=O)[O-]</smiles> is the ester formed between N-hydroxysuccinimide and (4-hydroxy-3-nitrophenyl)acetic acid. It has a role as a hapten. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3-nitrophenyl)acetic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)OCCN)O)CO)CO)O)O</smiles> is a pentasaccharide derivative consisting of beta-D-galactose at the reducing end linked glycosidically to a 2-aminoethyl group, while having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position. It is a glycoside and a pentasaccharide derivative. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp.


The molecule <smiles>ClC=1N=C(Cl)C=CC1C(O)=O</smiles> <smiles>ClC=1N=C(Cl)C=CC1C(O)=O</smiles> is 2,6-Dichloronicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2</smiles> is a piperidinecarboxylate ester that is piperidine which is substituted by a methyl group at position 1 and by phenyl and ethoxycarbonyl groups at position 4. It is an analgesic which is used for the treatment of moderate to severe pain, including postoperative pain and labour pain. It has a role as an opioid analgesic, a kappa-opioid receptor agonist, a mu-opioid receptor agonist and an antispasmodic drug. It is an ethyl ester, a piperidinecarboxylate ester and a tertiary amino compound. It is a conjugate base of a pethidine(1+).


The molecule <smiles>[Be]=O</smiles> is a beryllium molecular entity consisting of beryllium (+2 oxidation state) and oxide in the ratio 1:1. In the solid state, BeO adopts the hexagonal wurtzite structure form while in the vapour phase, it is present as discrete diatomic covalent molecules. It has a role as a carcinogenic agent. It is a beryllium molecular entity and a metal oxide.


The molecule <smiles>[H][C@@]1(Oc2c(OC)cc3ccc(=O)oc3c2O[C@@H]1CO)c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@@]1(Oc2c(OC)cc3ccc(=O)oc3c2O[C@@H]1CO)c1ccc(O)c(OC)c1</smiles> is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as primary alcohol  . It is also related to or classified as delta-lactone  .  It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound , aromatic ether .


The molecule <smiles>CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O</smiles> is a member of the class of bleomycins that is used in sclerotherapy for cervicofacial lymphatic malformations. It has a role as an antineoplastic agent, an apoptosis inducer and a bacterial metabolite.


The molecule <smiles>CCN(CC)CCOC1=C(C(=CC=C1)OCCN(CC)CC)OCCN(CC)CC</smiles> is a tertiary amine non-depolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group. It has a role as a muscle relaxant, a cholinergic antagonist and a drug allergen.


The molecule <smiles>NC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an amino sugar that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups. Its functional parent is alpha-D-glucose . It is also related to or classified as amino sugar , dideoxyhexose derivative .


The molecule <smiles>FC=1C(=C(NCCCN(C)C)C=CC1)C#N</smiles> <smiles>FC=1C(=C(NCCCN(C)C)C=CC1)C#N</smiles> is 2-{[3-(Dimethylamino)propyl]amino}-6-fluorobenzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O</smiles> is a disaccharide derivative that is beta-D-apiofuranosyl-(1->6)-D-glucopyranose with a 4-(prop-2-en-1-yl)phenyl group substituent. It has a role as a metabolite. It derives from a beta-D-apiofuranosyl-(1->6)-D-glucopyranose.


The molecule <smiles>CP(=O)(CCC(=O)C(=O)O)O</smiles> is a butyric acid derivative having an oxo group at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. It derives from a butyric acid. It is a conjugate acid of a 4-(hydroxymethylphosphinyl)-2-oxobutyrate.


The molecule <smiles>CCCCCCCCCCCC[NH+]=C(N)N</smiles> is a guanidinium ion resulting from the protonation of the imino nitrogen of 1-dodecylguanidine. The major species at pH 7.3. It is a conjugate acid of a 1-dodecylguanidine.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by global deprotonation of the phosphate OH groups of (1->4)-3,6-bis(phospho)-alpha-D-glucan; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.


The molecule <smiles>ClC1=NC(Cl)=C(F)C=C1C#N</smiles> <smiles>ClC1=NC(Cl)=C(F)C=C1C#N</smiles> is 2,6-Dichloro-5-fluoro-3-pyridinecarbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>C/C/1=C\\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C</smiles> is a sesquiterpene lactone and active principle of Feverfew (Tanacetum parthenium). It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a peripheral nervous system drug, an inhibitor and a drug allergen.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid.


The molecule <smiles>CCCCC[C@H](CC(=O)O)O</smiles> is the (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields. It is a 3-hydroxyoctanoic acid and a (3R)-3-hydroxy fatty acid. It is an enantiomer of a (S)-3-hydroxyoctanoic acid.


The molecule <smiles>S1C(=C(N=C1C)C)C(O)=O</smiles> <smiles>S1C(=C(N=C1C)C)C(O)=O</smiles> is 2,4-Dimethyl-1,3-thiazole-5-carboxylic acid. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)[O-])N)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. It is a conjugate base of a lissamine fast red (acid form).


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a N-acylglycinate that is the conjugate base of glycoursodeoxycholic acid. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycoursodeoxycholic acid.


The molecule <smiles>C1CNCCNCCN1</smiles> <smiles>C1CNCCNCCN1</smiles> is 1,4,7-triazonane. It is also related to or classified as saturated organic heteromonocyclic parent , crown amine , azacycloalkane .


The molecule <smiles>CC(=O)CC1=CC=CC=C1</smiles> is a propanone that is propan-2-one substituted by a phenyl group at position 1. It is a member of propanones and a methyl ketone.


The molecule <smiles>OC(C(C1CC1=C)C(O)=O)C(O)=O</smiles> <smiles>OC(C(C1CC1=C)C(O)=O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is malic acid in which one of the methylene hydrogens at position 3 has been replaced by a methylidenecyclopropyl group. It has the role of plant metabolite . Its functional parent is malic acid . It is also related to or classified as 2-hydroxydicarboxylic acid , cyclopropanes , olefinic compound .


The molecule <smiles>CN(C)C(=S)[S-]</smiles> is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dimethyldithiocarbamic acid. The major species at pH 7.3. It is a conjugate base of a dimethyldithiocarbamic acid.


The molecule <smiles>OC(CC(O)=O)C(O)=O</smiles> <smiles>OC(CC(O)=O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group. It has the role of food acidity regulator . It has the role of fundamental metabolite . Its functional parent is succinic acid . It is a conjugate acid of malate(2-) . It is a conjugate acid of malate . It is also related to or classified as 2-hydroxydicarboxylic acid , C4-dicarboxylic acid .


The molecule <smiles>ClC=1C(=C(C(=O)NC1C)C#N)C</smiles> <smiles>ClC=1C(=C(C(=O)NC1C)C#N)C</smiles> is 5-Chloro-2-hydroxy-4,6-dimethylnicotinonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C</smiles> is a spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide.


The molecule <smiles>COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)OC)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O</smiles> is a biflavonoid that consists of 5-hydroxy-7,4'-dimethoxyflavanone attached to 5,7,4'-trihydroxyflavanone at position C-3. Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones.


The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1</smiles> <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1</smiles> is A diterpenoid isolated from Ajuga bracteosa. It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CCCCC[C@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O</smiles> is a macrolide that is the major component of a mixture of four isomeric polyene macrolides isolated from Streptomyces filipinensis. It has a role as a bacterial metabolite and a fluorescent probe. It is a macrolide, a polyol and an olefinic compound.


The molecule <smiles>CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)CCC(C)C)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-isopentyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[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)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)O)O)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[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).


The molecule <smiles>ClC1=CC=C(C=C1)C#N</smiles> <smiles>ClC1=CC=C(C=C1)C#N</smiles> is 4-Chlorobenzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C1CSCCSCCS1</smiles> <smiles>C1CSCCSCCS1</smiles> is A crown thioether that is cyclononane in which the carbon atoms at positions 1, 4 and 7 are replaced by sulfur atoms. It is a tridentate thioether ligand that is used to synthesise complexes with a wide variety of transition metal ions. It has the role of chelator . It is also related to or classified as saturated organic heteromonocyclic parent , crown thioether .


The molecule <smiles>C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=C(C=C(C=C3)O)OC</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-methoxy-4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a NF-kappaB inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a member of benzofurans, a member of phenols and a monomethoxybenzene.


The molecule <smiles>CC1=NC=C2C(=C1O)COC2=O</smiles> is a furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a furopyridine, a lactone and a member of phenols. It derives from a 5-pyridoxic acid.


The molecule <smiles>CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](O[C@H]2O)C3=CC(=O)O[C@H]3O)/C</smiles> is a sesterterpenoid isolated from the marine sponge Luffariella variabilis and which has been shown to exhibit inhibitory activity towards phospholipase A2. It has a role as a metabolite, an EC 3.1.1.4 (phospholipase A2) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a butenolide, a lactol and a sesterterpenoid.


The molecule <smiles>COC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CC4=CC(=CC=C4)C(=O)ON5C(=O)CCC5=O)S(=O)(=O)[O-]</smiles> is a pyridinium ion, an arenesulfonate oxoanion, a pyrrolidinone and a member of 1,3-oxazoles. It has a role as a fluorochrome.


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)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A GDP-fucose in which the fucosyl residue has L-configuration. It is a conjugate acid of GDP-L-fucose(2-) . It is also related to or classified as GDP-fucose .


The molecule <smiles>ClC=1N=C(C=C(C1)C(F)(F)F)C(O)=O</smiles> <smiles>ClC=1N=C(C=C(C1)C(F)(F)F)C(O)=O</smiles> is 6-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C(C(=O)CO)O</smiles> is a ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones. It has a role as a metabolite, an antifungal agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a ketotriose and a primary alpha-hydroxy ketone.


The molecule <smiles>C(C(C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amnio group of serine. It is a tautomer of a serine.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O</smiles> is a glycosyl glycoside consisting of beta-D-galactopyranose and D-galactopyranose residues joined by a (1->1) glycosidic bond. It is a glycosyl glycoside and a partially-defined glycan. It derives from a beta-D-galactose and a D-galactopyranose.


The molecule <smiles>C[Se]C[C@@H](C(=O)O)[NH3+]</smiles> is an L-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of a Se-methyl-L-selenocysteine. It is an enantiomer of a Se-methyl-D-selenocysteinium.


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](C)NC=O)O)O</smiles> is a ceramide that consists of 1-deoxy-4-hydroxysphinganine in which one of the hydrogens of the amino group is substituted by a fatty acyl group. It is a ceramide and a member of phytoceramides.


The molecule <smiles>C=1C(=C(C(=CC1C(F)(F)F)Cl)N2N=C(C(=O)C)C(=C2N)S(=O)C)Cl</smiles> <smiles>C=1C(=C(C(=CC1C(F)(F)F)Cl)N2N=C(C(=O)C)C(=C2N)S(=O)C)Cl</smiles> is A phenylpyrazole insecticide that is 3-acetyl-1H-pyralole which is substituted at positions 1, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, methylsulfinyl, and amino groups, respectively. A GABA-gated chloride channel antagonist, it was formerly used as an insecticide and acaricide for the control of sucking and chewing insect pests. It has the role of acaricide . It has the role of nematicide . It has the role of GABA-gated chloride channel antagonist . It is also related to or classified as sulfoxide  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylpyrazole insecticide , primary amino compound , aromatic ketone , (trifluoromethyl)benzenes .


The molecule <smiles>ClC1=CC=C(NCCC(O)=O)C=C1</smiles> <smiles>ClC1=CC=C(NCCC(O)=O)C=C1</smiles> is 3-(4-Chloroanilino)propanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CC(C2=CC=CC=C2C1)C3=NCCN3.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of tetryzoline and nitric acid. It is used as a drug for the temporary relief of discomfort and redness of eyes due to minor eye irritations. It has a role as a vasoconstrictor agent, an ophthalmology drug and a sympathomimetic agent. It contains a tetryzoline(1+).


The molecule <smiles>[O-]C(=O)C[C@@H]1NC(=O)NC1=O</smiles> <smiles>[O-]C(=O)C[C@@H]1NC(=O)NC1=O</smiles> is the conjugate base of L-5-carboxymethylhydantoin; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCC[C@H](CC(=O)O[C@H](CCCCCCC)CC(=O)[O-])O</smiles> is a 3-hydroxydecanoyl-3-hydroxydecanoate resulting from the deprotonation of the carboxy group of (R,R)-3-(3-hydroxydecanoyloxy)decanoic acid. The major species at pH 7.3. It is a conjugate base of a (R,R)-3-(3-hydroxydecanoyloxy)decanoic acid.


The molecule <smiles>C1C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CC5=CC=CC=C5</smiles> is a homodetic cyclic peptide composed of glycyl, L-phenylalanyl, L-tyrosyl, L-prolyl and L-phenylalanyl residues joined sequentially to give a 15-membered macrocycle. Isolated from Dianthus superbus var longicalycinus, it exhibits anti-cancer activity. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.


The molecule <smiles>ClC=1C=C(O)C=CC1F</smiles> <smiles>ClC=1C=C(O)C=CC1F</smiles> is 3-Chloro-4-fluorophenol. It is also related to or classified as organofluorine compound  . It is also related to or classified as halophenol  .


The molecule <smiles>CCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride resulting from the formal esterification of butyric acid with one of the primary hydroxy groups of glycerol. The R enantiomer is bioactive. It is a 1-monoglyceride, a fatty acid ester, a diol and a butyrate ester. It derives from a butyric acid.


The molecule <smiles>[212Po]</smiles> <smiles>[212Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 211.988852 and half-life of 0.299 mus. It is also related to or classified as polonium atom  .


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C</smiles> is a glucocorticoid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, an anti-asthmatic agent and an immunosuppressive agent. It derives from a hydride of a pregnane.


The molecule <smiles>CC(C)OC1CN(C1)C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.


The molecule <smiles>CCC[NH3+]</smiles> <smiles>CCC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of propylamine. It is a conjugate acid of propylamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>NC(=O)NC(CCC(O)=O)C(O)=O</smiles> <smiles>NC(=O)NC(CCC(O)=O)C(O)=O</smiles> is A glutamic acid derivative that is glutamic acid substituted by a carbamoyl group at the nitrogen atom. It has the role of human metabolite . It is a conjugate acid of N-carbamoylglutamate(2-) . It is also related to or classified as glutamic acid derivative , ureas .


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A GDP-L-fucose in which the anomeric oxygen is on the same side of the fucose ring as the methyl substituent. It has the role of mouse metabolite . It has the role of plant metabolite . It is a conjugate acid of GDP-beta-L-fucose(2-) . It is also related to or classified as GDP-L-fucose  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)[O-])CO)O)O)O)O)O</smiles> is a flavonoid oxoanion that is the conjugate base of vitexin 2''-O-beta-L-rhamnoside obtained by deprotonation of the OH group at position 7 on the chromene. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a vitexin 2''-O-beta-L-rhamnoside.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.


The molecule <smiles>ClC=1N=CC=CC1C(O)=O</smiles> <smiles>ClC=1N=CC=CC1C(O)=O</smiles> is 2-Chloronicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CO/C(=C/1\\C2=CC=CC=C2NC1=O)/C3=CC=CC=C3</smiles> is an indole alkaloid that is 1,3-dihydro-2H-indol-2-one substituted by a methoxy(phenyl)methylidene group at position 3 (the 3E stereoisomer). Isolated from Isatis costata, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, a member of indolones and an enol ether.


The molecule <smiles>CCCCC/C=C\\CC(=O)CC/C=C/C=C\\[C@H](CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 10,11-dihydro-12-oxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydro-12-oxoleukotriene B4.


The molecule <smiles>CN(C)CC[C@@H](C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleic acid salt of the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a dexbrompheniramine.


The molecule <smiles>O=C(N(C1=CC=C(C=C1)C)C2CCN(CCC=3C=CC=CC3)CC2)CC</smiles> <smiles>O=C(N(C1=CC=C(C=C1)C)C2CCN(CCC=3C=CC=CC3)CC2)CC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-methylphenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a fentanyl analog that is used as a recreational drug. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines , toluenes , tertiary amino compound .


The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O</smiles> is a methanesulfonate (mesylate) salt that is the monomesylate salt of imatinib. Used for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an antineoplastic agent, an apoptosis inducer, a tyrosine kinase inhibitor and an anticoronaviral agent. It contains an imatinib.


The molecule <smiles>OC=1C(=CC=CC1)C#N</smiles> <smiles>OC=1C(=CC=CC1)C#N</smiles> is 2-Cyanophenol. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br</smiles> is a quinoxaline derivative, a secondary amine and a member of imidazoles. It has a role as an adrenergic agonist, an antihypertensive agent and an alpha-adrenergic agonist.


The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)[O-])O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-keto-PGF1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-keto-PGF1alpha.


The molecule <smiles>ClC=1N=C(C=2OC=CC2)C=CN1</smiles> <smiles>ClC=1N=C(C=2OC=CC2)C=CN1</smiles> is 2-Chloro-4-(2-furyl)pyrimidine. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>CN(C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of thiosultap. An insecticide used to control various pests on rice, vegetable, and fruit trees. It has a role as an insecticide. It contains a thiosultap(2-).


The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)CCC</smiles> <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)CCC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with butanoic acid. It is a fentanyl analog that is used as a recreational drug. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines , tertiary amino compound .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3C(C(=NC(=O)N3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)N)N)COP(=O)(O)O)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.


The molecule <smiles>CC(C)(C)NC1=NC(=NC(=N1)NCCC=O)SC</smiles> is a diamine and an aldehyde. It has a role as a metabolite and an antifouling biocide. It derives from a hydride of a 1,3,5-triazine.


The molecule <smiles>ClC1=NC(=CC(=C1)C(O)=O)C</smiles> <smiles>ClC1=NC(=CC(=C1)C(O)=O)C</smiles> is 2-Chloro-6-methylisonicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC</smiles> is a member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine. It has a role as an antidepressant, an antiemetic, an antipsychotic agent and a dopaminergic antagonist. It is a N-alkylpyrrolidine, a sulfonamide and a member of benzamides.


The molecule <smiles>[Cu++].C1CNCCNCCCNCCNC1</smiles> <smiles>[Cu++].C1CNCCNCCCNCCNC1</smiles> is (1,4,8,11-tetraazacyclotetradecane)copper(2+).  It is also related to or classified as coronate  . It is also related to or classified as copper coordination entity .


The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)C</smiles> <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)C</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with acetic acid. It is a fentanyl analog that has emerged as a drug of abuse and linked to numerous deaths in North America. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as acetamides , piperidines , tertiary amino compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#30 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#30 and a (3R,16R)-3,16-dihydroxymargaric acid. It is a conjugate acid of a bhas#30(1-).


The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C</smiles> is the 5alpha-stereoisomer of androstane-3,17-dione. It has a role as a mouse metabolite. It is a 3-oxo-5alpha-steroid and an androstane-3,17-dione.


The molecule <smiles>ClC=1N=CNC(=O)C1</smiles> <smiles>ClC=1N=CNC(=O)C1</smiles> is 6-Chloro-4-pyrimidinol. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a linear amino trisaccharide having beta-D-galactose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O</smiles> is a glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The number of repeated glucose subunits (n) is usually in the range of 300 to 3000, but can be many thousands. One of the two components of starch (the other, 70-80%, being amylopectin). Cf. linear maltodextrin, in which the chain length is typically between 3 and 17 glucose units. It has a role as a plant metabolite, an Escherichia coli metabolite and a mouse metabolite.


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O)=C3)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O)=C3)C4=CC(O)=C(O)C=C4)CO</smiles> is Azaleatin 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(/C=C\CCCCC)[C@H](C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O)O</smiles> <smiles>C(/C=C\CCCCC)[C@H](C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O)O</smiles> is A leukotriene with formula C23H39NO6S that results from the metabilism of leukotriene B4 by human keratinocytes. It has the role of human xenobiotic metabolite . It is a conjugate acid of (12R)-hydroxy-10,11-dihydroleukotriene E4(1-) . It is also related to or classified as diol  . It is also related to or classified as leukotriene  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as L-cysteine thioether , amino dicarboxylic acid , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>ClC1=NC=NC=2SC=CC21</smiles> <smiles>ClC1=NC=NC=2SC=CC21</smiles> is 4-Chlorothieno[2,3-d]pyrimidine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)[O-])O)O)O</smiles> is the conjugate base of 4-O-feruloyl-D-quinic acid; major species at pH 7.3. It derives from a (-)-quinate. It is a conjugate base of a 4-O-feruloyl-D-quinic acid.


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O</smiles> is a pyridine nucleoside consisting of nicotinic acid with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a mouse metabolite. It derives from a nicotinic acid. It is a conjugate acid of a D-ribosylnicotinate.


The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)OC)NC(=O)OC</smiles> is a ribonucleotide that is the 5'-monophosphate derivative of wybutosine. It is a ribonucleotide, a methyl ester, a carbamate ester and an organic heterotricyclic compound. It derives from a guanosine 5'-monophosphate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol).


The molecule <smiles>ClC1=NC=CC(CO)=C1</smiles> <smiles>ClC1=NC=CC(CO)=C1</smiles> is (2-Chloro-4-pyridinyl)methanol. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyridines .


The molecule <smiles>C(CCCCCCCC(=O)[O-])CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of 16-(beta-D-glucopyranosyloxy)hexadecanoic acid. The major species at pH 7.3. It is a conjugate base of a 16-(beta-D-glucopyranosyloxy)hexadecanoic acid.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is an adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a 3'-dephospho-CoA(2-).


The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is the conjugate base of rosmarinic acid; major species at pH 7.3. It is a conjugate base of a rosmarinic acid.


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)O)O)C</smiles> is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has been isolated from the whole plant of Ophioglossum pedunculosum and exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a beta-D-glucoside, a disaccharide derivative, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.


The molecule <smiles>C(N1[C@@H](C)CC[C@H]1C2=NC=3C=CC=4C=C5C6=CC=C(C7=CN=C([C@@H]8C[C@H](COC)CN8C(=O)[C@@H](C=9C=CC=CC9)NC(=O)OC)N7)C=C6COC5=CC4C3N2)(=O)[C@H](C(C)C)NC(=O)OC</smiles> <smiles>C(N1[C@@H](C)CC[C@H]1C2=NC=3C=CC=4C=C5C6=CC=C(C7=CN=C([C@@H]8C[C@H](COC)CN8C(=O)[C@@H](C=9C=CC=CC9)NC(=O)OC)N7)C=C6COC5=CC4C3N2)(=O)[C@H](C(C)C)NC(=O)OC</smiles> is A complex organic heteropentacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with sofosbuvir (under the brand name Epclusa) for treatment of patients with chronic hepatitis C of all six major genotypes. It has the role of antiviral drug . It has the role of hepatitis C virus nonstructural protein 5A inhibitor .   It is also related to or classified as ether  . It is also related to or classified as carbamate ester , imidazoles , ring assembly , organic heteropentacyclic compound , N-acylpyrrolidine , L-valine derivative .


The molecule <smiles>CC(C)N1C=NC2=C(N=C(N=C21)NCCCO)NCC3=CC=CC=C3</smiles> is purine substituted on C-2, C-6 and N-9 with (3-hydroxypropyl)amino, benzylamino and isopropyl groups respectively; a synthetic, cell-permeable, cyclin-dependent kinase (CDK) inhibitor that is structurally similar to olomoucine and roscovitine. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.


The molecule <smiles>Cl/C=C\C(O)=O</smiles> <smiles>Cl/C=C\C(O)=O</smiles> is Cis-3-chloroacrylic-acid. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)[O-])C3CCCCC3.[Na+]</smiles> is the sodium salt of fosinopril. It is used for the treatment of hypertension and heart failure. A pro-drug, its phosphinate ester group is hydrolysed in vivo to give the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It contains a fosinopril(1-).


The molecule <smiles>[218Po]</smiles> <smiles>[218Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 218.008966 and half-life of 3.10 min. It is also related to or classified as polonium atom  .


The molecule <smiles>C(=O)(C1=CC=C(C=C1)OC2=CC=CC=C2)NCC=3N=CC=CC3</smiles> <smiles>C(=O)(C1=CC=C(C=C1)OC2=CC=CC=C2)NCC=3N=CC=CC3</smiles> is A member of the class of benzamides obtained by formal condensation of the carboxy group of 4-phenoxybenzoic acid with the amino group of (pyridin-2-yl)methylamine. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as benzamides , pyridines , aromatic ether .


The molecule <smiles>C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2</smiles> is a benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia. It has a role as a scabicide, an acaricide and a plant metabolite. It is a benzyl ester and a benzoate ester. It derives from a benzoic acid.


The molecule <smiles>C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur. It has the role of Escherichia coli metabolite . Its functional parent is 4-methylthio-2-oxobutanoic acid . It is a conjugate acid of S-adenosyl-4-methylthio-2-oxobutanoate . It is also related to or classified as organic cation , sulfonium compound .


The molecule <smiles>[Br-].C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1</smiles> <smiles>[Br-].C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1</smiles> is the bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has the role of anti-arrhythmia drug . It has the role of parasympatholytic . It has the role of antispasmodic drug . Its functional parent is 3-quinuclidinol . Its functional parent is benzilic acid . It is also related to or classified as quaternary ammonium salt , organic bromide salt .


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is the 7-O-beta-D-galactopyranosyl derivative of acacetin. It is isolated from the flowering heads of Chrysanthemum morifolium and has been found to possess potent anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a glycosyloxyflavone, a monohydroxyflavone, a monomethoxyflavone and a beta-D-galactoside. It derives from a 5,7-dihydroxy-4'-methoxyflavone.


The molecule <smiles>[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Co+2]</smiles> is a cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is nitrate. It is an inorganic nitrate salt and a cobalt salt. It contains a cobalt(2+).


The molecule <smiles>ClC1=C(N)C=CC(=C1)C#N</smiles> <smiles>ClC1=C(N)C=CC(=C1)C#N</smiles> is 4-Amino-3-chlorobenzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>[C@@]12([C@](C(=C3C(C=4C(=CC=CC4[C@@]([C@]3([C@@H]1O)[H])(C)O)O)=O)O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]</smiles> <smiles>[C@@]12([C@](C(=C3C(C=4C(=CC=CC4[C@@]([C@]3([C@@H]1O)[H])(C)O)O)=O)O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3. It is also related to or classified as a tetracycline zwitterion  . It is also related to or classified as zwitterion  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-D-galactose having an alpha-L-rhamnosyl attached at the 3-position. It has a role as an epitope.


The molecule <smiles>[H]C(=C([H])C(OC)=C1C(=O)C(OC)=C(OC)C1=O)C=2C=CC=CC2</smiles> <smiles>[H]C(=C([H])C(OC)=C1C(=O)C(OC)=C(OC)C1=O)C=2C=CC=CC2</smiles> is methyllinderone. It has the role of anti-inflammatory drug . It has the role of antineoplastic agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a CDP-1,2-dilinoleoyl-sn-glycerol(2-).


The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)O)NC(=O)C</smiles> is an S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl. It has a role as a drug metabolite, a human urinary metabolite and a rat metabolite. It is a member of acetamides, an organic sulfide, a member of phenols and a S-substituted N-acetyl-L-cysteine. It derives from a paracetamol. It is a conjugate acid of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate.


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N</smiles> is a dipeptide composed of L-phenylalanine and L-arginine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-arginine. It is a conjugate base of a Phe-Arg(1+).


The molecule <smiles>ClC=1N=C(N)C(F)=CN1</smiles> <smiles>ClC=1N=C(N)C(F)=CN1</smiles> is 4-Amino-2-chloro-5-fluoropyrimidine. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)CNC(=O)CN</smiles> is a tripeptide composed of glycine, glycine and L-leucine residues joined in sequence. It has a role as a metabolite.


The molecule <smiles>[217Po]</smiles> <smiles>[217Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 217.006253 and half-life of < 10 s. It is also related to or classified as polonium atom  .


The molecule <smiles>C1=C[C@@H]([C@@H]([C@H]1NCC2=CN(C3=C2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a nucleoside found in tRNA that has an additional cyclopentenyl ring added via an NH group to the methyl group of 7-methyl-7-deazaguanosine. The cyclopentenyl ring may carry other substituents.


The molecule <smiles>COC1=C(C2=C(C=C[C@@H](O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC</smiles> is a 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has S configuration. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antibacterial drug. It is an enantiomer of a (R)-iclaprim.


The molecule <smiles>C1=CC=C2C(=C1)C(C(=O)N2)(C3=NC=CS3)O</smiles> is an oxindole that is indolin-2-one substituted at position 3 by thiazol-2-yl and hydroxy groups. It has a role as a metabolite. It is a member of 1,3-thiazoles, a tertiary alcohol and a member of oxindoles. It derives from an indolin-2-one.


The molecule <smiles>CC(=O)CC(C)(C)S</smiles> is an alkylthiol that is 4-methylpentan-2-one substituted at position 4 by a mercapto group. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an alkanethiol and a methyl ketone.


The molecule <smiles>N1N=C(N)C=C1CC</smiles> <smiles>N1N=C(N)C=C1CC</smiles> is 3-Amino-5-ethyl-1H-pyrazole. It is also related to or classified as dicarboximide  . It is also related to or classified as heterocyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and a tetracosanoic acid.


The molecule <smiles>CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C</smiles> is a carbamate ester obtained by formal condensation of the carboxy group of ethyl(methyl)carbamic acid with the phenolic OH group of 3-[(1S)-1-(dimethylamino)ethyl]phenol. A reversible cholinesterase inhibitor. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a neuroprotective agent and a cholinergic drug. It is a carbamate ester and a tertiary amino compound. It is a conjugate base of a rivastigmine(1+).


The molecule <smiles>[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO</smiles> <smiles>[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO</smiles> is antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes. It has the role of anxiolytic drug . It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . It has the role of antibacterial drug . It has the role of bacterial metabolite . It is a conjugate acid of clavulanate . It is also related to or classified as oxapenam  .


The molecule <smiles>CC1=CC(=CC(=O)N1)C(=O)C</smiles> is a pyridone that is pyridin-2(1H)-one substituted by an acetyl group at position 4 and a methyl group at position 6. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits moderate cytotoxicity against a number of human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a pyridone, a methyl ketone and an aromatic ketone.


The molecule <smiles>N1([C@H](C(N)=O)CC)C(C[C@H](C1)CCC)=O</smiles> <smiles>N1([C@H](C(N)=O)CC)C(C[C@H](C1)CCC)=O</smiles> is A non-proteinogenic amino acid derivative that is butanamide in which the pro-S hydrogen at position 2 is replaced by a (4R)-2-oxo-4-propylpyrrolidin-1-yl. Used for treatment of partial onset seizures related to epilepsy. It has the role of anticonvulsant . Its functional parent is L-alpha-aminobutyric acid . It is also related to or classified as gamma-lactam , non-proteinogenic amino acid derivative .


The molecule <smiles>COCC(=O)CO</smiles> is an O-alkylglycerone that consists of glycerone bearing a single O-methyl substituent. It derives from a dihydroxyacetone and an acetone.


The molecule <smiles>Cl.O(C(=O)C=1C=C(CN)C=CC1)C</smiles> <smiles>Cl.O(C(=O)C=1C=C(CN)C=CC1)C</smiles> is 3-Aminomethylbenzoic acid methyl ester hydrochloride. It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCCC#CC/C=C\\CCCCCCCC(=O)O</smiles> is an octadecenynoic acid having a cis-double bond at C-9 and a triple bond at position 12. It is a conjugate acid of a crepenynate.


The molecule <smiles>[C@@]12([C@](C(C=3C(C=4C(=CC=CC4[C@@](C3[C@@H]1O)(C)O)O)=O)=O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]</smiles> <smiles>[C@@]12([C@](C(C=3C(C=4C(=CC=CC4[C@@](C3[C@@H]1O)(C)O)O)=O)=O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of 5a,11a-dehydrooxytetracycline; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CC(=O)N[C@@H](CCC[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion of N(2)-acetyl-L-ornithine arising from migration of a proton from the carboxy group to the epsilon-amino group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a tautomer of a N(2)-acetyl-L-ornithine.


The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)=C3)C5=CC(OC)=C(OC)C=C5)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)=C3)C5=CC(OC)=C(OC)C=C5)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Quercetin 5,3',4'-trimethyl ether 3-galactosyl-(1->2)-rhamnoside-7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=CC(=C1)Cl)C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the meta-hydrogens of the phenyl group has been replaced by a chlorine. It is a chloroamino acid, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monochlorobenzenes.


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C</smiles> is a carotenol. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a (6'R)-beta,epsilon-carotene.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C(O)=O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C(O)=O)O)O</smiles> is A tetrasaccharide consisting of alternating D-glucuronic acid and D-xylosyl residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1.  It is also related to or classified as tetrasaccharide  . It is also related to or classified as carbohydrate acid .


The molecule <smiles>NC(=N)NCCCC1NC(=O)C2CCCN2C1=O</smiles> <smiles>NC(=N)NCCCC1NC(=O)C2CCCN2C1=O</smiles> is A homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of proline with the acid and amino groups of arginine. It is found in the deep-sea sponge Geodia barretti. It has the role of animal metabolite . It has the role of marine metabolite . Its functional parent is proline . Its functional parent is arginine .   It is also related to or classified as dipeptide  . It is also related to or classified as guanidines , homodetic cyclic peptide , pyrrolopyrazine .


The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C1N=CNC2=O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of a sequence of one inosine, one guanosine, one cytidine, one 1-methylinosine and one uridine residue connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus..


The molecule <smiles>CCCC(=O)SCC[N+](C)(C)C</smiles> is a quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity.


The molecule <smiles>COC1=C(C=CC(=C1)CC=C)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of eugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a eugenol sulfate.


The molecule <smiles>C[C@H](N)C(=O)c1ccccc1</smiles> <smiles>C[C@H](N)C(=O)c1ccccc1</smiles> is the S stereoisomer of 2-aminopropiophenone. It has the role of central nervous system stimulant . It has the role of psychotropic drug . It is also related to or classified as 2-aminopropiophenone  . It is also related to or classified as monoamine alkaloid .


The molecule <smiles>BrC1=CC=2NC=C(C[C@@H]([NH3+])C([O-])=O)C2C=C1</smiles> <smiles>BrC1=CC=2NC=C(C[C@@H]([NH3+])C([O-])=O)C2C=C1</smiles> is bromotryptophan derivative present in Geodia Barretti. It is also related to or classified as organic molecular entity .


The molecule <smiles>CSCCCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tetrahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a tetrahomomethionine zwitterion. It is a tautomer of a L-tetrahomomethionine.


The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@H]2[C@H]([C@@H](C(=O)[C@H](C[C@@H](C[C@]1(C)O)O)C)OC(=O)/C(=C\\C)/C)C(=C)C(=O)O2</smiles> is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a diol, a secondary alcohol, a cyclic ketone, a tertiary alcohol, an enoate ester and a germacranolide.


The molecule <smiles>C1CSCCSCCSCCS1</smiles> <smiles>C1CSCCSCCSCCS1</smiles> is A crown thioether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by sulfur atoms. It is also related to or classified as saturated organic heteromonocyclic parent , crown thioether .


The molecule <smiles>[203Po]</smiles> <smiles>[203Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 202.981413 and half-life of 36.7 min. It is also related to or classified as polonium atom  .


The molecule <smiles>CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)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[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide compound consisting of a branched tetradecasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.


The molecule <smiles>C[N+](C)(C)\C=C\C1=CNC2=C1C=CC(Br)=C2</smiles> <smiles>C[N+](C)(C)\C=C\C1=CNC2=C1C=CC(Br)=C2</smiles> is A bromoindole that is 1H-indole substituted by 2-(trimethylazaniumyl)ethenyl and bromo groups at positions 3 and 6, respectively. It is isolated from the marine sponge Geodia barretti. It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as indole alkaloid , bromoindole , olefinic compound .


The molecule <smiles>C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of bromosulfophthalein. It has a role as a dye. It contains a bromosulfophthalein(2-). It derives from a 2-benzofuran-1(3H)-one.


The molecule <smiles>CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1</smiles> is a homodetic cyclic peptide composed from leucyl and prolyl residues. It has a role as a marine metabolite and a bacterial metabolite. It is a dipeptide, a homodetic cyclic peptide and a pyrrolopyrazine.


The molecule <smiles>[H]C1(OC(OCC2OC(OC3C(O)C(NC(=O)C)C(OC3CO)OC4C(O)C(O)C(OC4OCC5OC(OC6C(O)C(NC(=O)C)C(O)OC6CO)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(OC9OC(COC%10(OC([H])(C(O)C(O)CO)C(NC(=O)C)C(O)C%10)C(=O)[O-])C(O)C(O)C9O)C(O)C8NC(=O)C)C5O)CO)C(O)C(O)C2O)(C(=O)[O-])CC(O)C1NC(=O)C)C(O)C(O)CO</smiles> <smiles>[H]C1(OC(OCC2OC(OC3C(O)C(NC(=O)C)C(OC3CO)OC4C(O)C(O)C(OC4OCC5OC(OC6C(O)C(NC(=O)C)C(O)OC6CO)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(OC9OC(COC%10(OC([H])(C(O)C(O)CO)C(NC(=O)C)C(O)C%10)C(=O)[O-])C(O)C(O)C9O)C(O)C8NC(=O)C)C5O)CO)C(O)C(O)C2O)(C(=O)[O-])CC(O)C1NC(=O)C)C(O)C(O)CO</smiles> is A branched glucosamine oligosaccharide obtained by deprotonation of the carboxy groups of alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O)C)O)CC)C)/C)C</smiles> is a 16-membererd macrolide that is the aglycone of the antibiotic 5-O-beta-D-mycaminosyltylactone. It has a role as a metabolite. It is a macrolide, an enone and a diol.


The molecule <smiles>[NH3+]CC(O)c1ccccc1</smiles> <smiles>[NH3+]CC(O)c1ccccc1</smiles> is an  ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of phenylethanolamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(C(CC/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC</smiles> <smiles>C(C(CC/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC</smiles> is A hydroxy polyunsaturated fatty acid that is (6Z,8E,14Z)-icosatrienoic acid carrying hydroxy and oxo substituents at positions 5 and 12 respectively. Its functional parent is leukotriene B4 . It is a conjugate acid of 10,11-dihydro-12-oxoleukotriene B4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , oxo fatty acid , nonclassic icosanoid .


The molecule <smiles>BrC1=CC=2NC=C(C(C3NC(=O)[C@@H](NC3=O)CCCNC(=N)N)O)C2C=C1</smiles> <smiles>BrC1=CC=2NC=C(C(C3NC(=O)[C@@H](NC3=O)CCCNC(=N)N)O)C2C=C1</smiles> is aromatic heteropolycyclic compound present in Geodia barretti. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a deoxyinosine phosphate compound having a triphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate and a deoxyinosine phosphate. It is a conjugate acid of a dITP(4-).


The molecule <smiles>CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)O</smiles> is a bisphenol (methylenediphenol) having hydroxy functions at C-3, C-4 and C-4', and gem-dimethyl groups on the methylene bridge. It derives from a bisphenol A.


The molecule <smiles>O=C(NC1C(O)OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)C(O)C(OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6NC(=O)C)C2O)C1O)C</smiles> <smiles>O=C(NC1C(O)OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)C(O)C(OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6NC(=O)C)C2O)C1O)C</smiles> is A branched glucosamine oligosaccharide in which two trisaccharide branches, each formed from beta-D-GlcNAc-(1->2)-alpha-D-Man, are linked (1->3) and (1->6) to Man-(1->4)-beta-D-GlcNAc disaccharide chain with beta-D-GlcNAc residue at the reducing end. It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>CC[C@H](C)C(=O)NC1=NC=C(N=C1CCC[NH+]=C(N)N)C2=CNC3=CC=CC=C32</smiles> is the conjugate acid of oxidized Cypridina luciferin arising from selective protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of an oxidized Cypridina luciferin.


The molecule <smiles>C1=NC2=C(N1)C(=NC(=N2)N)NO</smiles> is a 2,6-diaminopurine that is the N(6)-hydroxy derivative of 2,6-diamino-3H-purine. It has a role as a mutagen and a teratogenic agent. It is a member of 2,6-diaminopurines, a nucleobase analogue and a member of hydroxylamines. It derives from an adenine.


The molecule <smiles>ClC1=CC=2C(=NC(C=3SC=C(N3)C=4N(C(=C(SC)C(C4OC)=O)C(=O)NCCO)C)=CC2)C=C1</smiles> <smiles>ClC1=CC=2C(=NC(C=3SC=C(N3)C=4N(C(=C(SC)C(C4OC)=O)C(=O)NCCO)C)=CC2)C=C1</smiles> is Lodopyridone.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>C(C(=O)[O-])C(C[P+](=O)[O-])(C(=O)[O-])O</smiles> is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino group of phosphinomethylmalic acid. It is a conjugate base of a 2-phosphinomethylmalic acid.


The molecule <smiles>NC(=N)NCCC[C@@H]1NC(=O)\C(NC1=O)=C\C1=CNC2=C1C=CC(Br)=C2</smiles> <smiles>NC(=N)NCCC[C@@H]1NC(=O)\C(NC1=O)=C\C1=CNC2=C1C=CC(Br)=C2</smiles> is natural compound belonging to the class of alpha amino acids and derivatives, found in Geodia barretti. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@H](NC(=[NH+]1)N)[C@@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-enduracididine. It is a conjugate acid of a (3S)-3-hydroxy-L-enduracididine.


The molecule <smiles>C[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O</smiles> is a tricyclic sesquiterpenoid that is 4-methylidenedecahydro-1H-cyclopropa[e]azulene carrying three methyl substituents at positions 1, 1 and 7 as well as a hydroxy substituent at position 7. It has a role as a volatile oil component, a plant metabolite, an anaesthetic and a vasodilator agent. It is a sesquiterpenoid, a carbotricyclic compound, a tertiary alcohol and an olefinic compound.


The molecule <smiles>C(/C=C/C(=O)O)C(=O)O</smiles> is a pentenedioic acid that is pent-2-ene substituted by carboxy groups at positions 1 and 5. It has a role as a human metabolite. It is a conjugate acid of a glutaconate(1-).


The molecule <smiles>N1=C(C(=C(N1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)NCC(C)=C)[S@@+]([O-])C(F)(F)F)C#N</smiles> <smiles>N1=C(C(=C(N1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)NCC(C)=C)[S@@+]([O-])C(F)(F)F)C#N</smiles> is A 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has R configuration at the sulfoxide. It is also related to or classified as 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile  .


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O</smiles> is a ketoaldonic acid phosphate that is 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid carrying a monophosohate substituent at position 9. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-).


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O</smiles> is a histidine derivative that is L-histidine having an acetyl substituent on the alpha-nitrogen. It has a role as an animal metabolite. It is a L-histidine derivative, a N-acetylhistidine and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-histidinate.


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)[C@@H](O)CC4=O)[C@@H]5[C@@H](O)[C@@H](O)CC([C@@H]5C2)=O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)[C@@H](O)CC4=O)[C@@H]5[C@@H](O)[C@@H](O)CC([C@@H]5C2)=O)C</smiles> is Epicoccin H. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are myristoyl and stearoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid.


The molecule <smiles>CC(C)C[C@H](N)C([O-])=O</smiles> <smiles>CC(C)C[C@H](N)C([O-])=O</smiles> is the L-enantiomer of leucinate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as leucinate  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>[C@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@]2(C)[C@]5([C@@H]([C@@]6(O[C@]5(C1)[H])NC[C@H](C)CC6)C)[H])[H])[H])[H]</smiles> <smiles>[C@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@]2(C)[C@]5([C@@H]([C@@]6(O[C@]5(C1)[H])NC[C@H](C)CC6)C)[H])[H])[H])[H]</smiles> is an oxaspiro compound and steroid alkaloid sapogenin with formula C27H43NO2 found in the Solanum (nightshade) family. It is used as a precursor in the synthesis of complex steroidal compounds such as contraceptive pills. It has the role of antispermatogenic agent . It has the role of antioxidant . It has the role of antiinfective agent . It has the role of central nervous system depressant . It has the role of antipyretic . It has the role of diuretic . It has the role of anticonvulsant . It has the role of antifungal agent . It has the role of cardiotonic drug . It has the role of immunomodulator . It has the role of teratogenic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as hemiaminal ether  . It is also related to or classified as sapogenin  . It is also related to or classified as steroid alkaloid , azaspiro compound , oxaspiro compound , alkaloid antibiotic .


The molecule <smiles>C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O</smiles> is a member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of benzoic acids, an organochlorine compound, an organofluorine compound, an aromatic ether, a monocarboxylic acid and a C-nitro compound.


The molecule <smiles>CC(=C)C(=O)OCCOC(=O)C(C)=C</smiles> <smiles>CC(=C)C(=O)OCCOC(=O)C(C)=C</smiles> is the enoate ester that is the 1,2-bis(methacryloyl) derivative of ethylene glycol. It has the role of cross-linking reagent . 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>C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl</smiles> is an dichlorobenzene derivative that is used in the form of its trifenate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is an ether, a secondary amino compound, a member of benzyl alcohols, a member of phenols and a dichlorobenzene. It is a conjugate base of a vilanterol(1+).


The molecule <smiles>[Ni++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> <smiles>[Ni++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the hexahydrate of nickel sulfate. It has the role of sensitiser . It is also related to or classified as hydrate .


The molecule <smiles>NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O</smiles> <smiles>NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O</smiles> is deoxyamidinoproclavaminic acid. Its functional parent is proclavaminic acid .   It is also related to or classified as beta-lactam  . It is also related to or classified as guanidines , monocarboxylic acid , L-arginine derivative .


The molecule <smiles>CC1=C2C(=NC=N1)N=CN2</smiles> is purine bearing a methyl substituent at position 6. It has a role as an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A sterol 3-beta-D-glucoside having solasodine as the sterol component. It has the role of antifungal agent . It has the role of plant metabolite . Its functional parent is solasodine . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H](C(C)(C)O)O)O)O</smiles> is a triterpenoid saponin of the type of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-38:3 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-38:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-) . It is also related to or classified as purine ribonucleoside 5'-tetraphosphate , guanosine 5'-phosphate .


The molecule <smiles>CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an optically active form of 15-HETE having 15(S)-configuration.. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of 15(S)-HETE(1-) . It is also related to or classified as (5Z,8Z,11Z,13E)-15-HETE  .


The molecule <smiles>[Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> <smiles>[Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> is mitoTracker Red. It has the role of fluorochrome . It is also related to or classified as organic chloride salt , organic heteroheptacyclic compound .


The molecule <smiles>[C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H]</smiles> <smiles>[C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H]</smiles> is an 3beta-sterol that is (22E)-ergosta-5,22-diene substituted by a hydroxy group at position 3beta. It is a phytosterol found in marine algae, fish, and rapeseed oil. It has the role of biomarker . It has the role of animal metabolite . It has the role of marine metabolite . It has the role of plant metabolite . It has the role of human metabolite . It has the role of EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor . It has the role of sterol biosynthesis inhibitor . It has the role of algal metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols , ergostanoid .


The molecule <smiles>COC(=O)CCCN</smiles> is a methyl ester resulting from the formal condensation of gamma-aminobutyric acid with methanol. It is a primary amino compound, an amino acid ester and a methyl ester. It derives from a gamma-aminobutyric acid.


The molecule <smiles>O=C1C=2C(C(=O)C3=C1C[C@](O)(CCC)CC3)=CC4=C(OC)C=CC=C4C2</smiles> <smiles>O=C1C=2C(C(=O)C3=C1C[C@](O)(CCC)CC3)=CC4=C(OC)C=CC=C4C2</smiles> is 7,8,9,10-tetrahydro-9-hydroxy-4-methoxy-9-propyltetracene-6,11-dione. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O</smiles> is a glycolipid, an alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has a role as a nonionic surfactant. It is an alpha-L-rhamnoside and a glycolipid. It is a conjugate acid of a L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate.


The molecule <smiles>COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12</smiles> <smiles>COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12</smiles> is an indolylmethylglucosinolate that is the conjugate base of neoglucobrassicin, obtained by deprotonation of the sulfo group. It is also related to or classified as indolylmethylglucosinolate  .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranose in which the anomeric hydroxy group has been glycosylated by an alpha-D-glucopyranosyl group. It is also related to or classified as glucotriose .


The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)O</smiles> is an iminium ion that is the free acid form of Fast green FCF. It is a conjugate acid of a Fast green FCF(2-).