The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CC[NH+](C)CC1)c(O)c4c3C2=O</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CC[NH+](C)CC1)c(O)c4c3C2=O</smiles> is A zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>C(C(O)P(=O)(O)[O-])[NH3+]</smiles> is a zwitterion resulting from a transfer of a proton from the phosphonate to the amino group of (2-amino-1-hydroxyethyl)phosphonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 1-hydroxy-2-aminoethylphosphonic acid.


The molecule <smiles>COC1=C(C=CC(=C1)S(=O)(=O)O)O</smiles> is an arenesulfonic acid that is guaiacol sulfated at position 4. Commonly used (in the form of its potassium salt) as an expectorant. It has a role as an expectorant. It is an arenesulfonic acid and a member of guaiacols. It derives from a guaiacol. It is a conjugate acid of a 4-hydroxy-3-methoxybenzene-1-sulfonate.


The molecule <smiles>O1C(CC=2C1=CC(OC)=C3C2O[C@@H](C=C3)C4=CC=CC=C4)C(C)=C</smiles> <smiles>O1C(CC=2C1=CC(OC)=C3C2O[C@@H](C=C3)C4=CC=CC=C4)C(C)=C</smiles> is Hildgardtene. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC=C(O)C=C3</smiles> <smiles>O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC=C(O)C=C3</smiles> is 4'-Hydroxy-5,7-dimethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>OC1=CC(O)=CC(=C1)CCC</smiles> <smiles>OC1=CC(O)=CC(=C1)CCC</smiles> is A 5-alkylresorcinol in which the alkyl group is specified as propyl. It has the role of semiochemical . It has the role of animal metabolite . It has the role of fungal metabolite . It has the role of lichen metabolite . It is also related to or classified as 5-alkylresorcinol  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying a beta-D-xylosyl-(1->2)-beta-D-galactosyl substituent at position 3. It is an anthocyanin cation, an anthocyanidin glycoside and a disaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside](1-).


The molecule <smiles>O(CC(O)CNC(C)C)C1=C(CC=C)C=C(O)C=C1</smiles> <smiles>O(CC(O)CNC(C)C)C1=C(CC=C)C=C(O)C=C1</smiles> is 4-Hydroxy-alprenolol. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>C=1(C(=CC=CC1Cl)Cl)/C=N/NC(=N)N.C(C)(=O)O</smiles> <smiles>C=1(C(=CC=CC1Cl)Cl)/C=N/NC(=N)N.C(C)(=O)O</smiles> is Guanabenz acetate. It has the role of geroprotector . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>COC(=O)CC[C@H](N)C(O)=O</smiles> <smiles>COC(=O)CC[C@H](N)C(O)=O</smiles> is A glutamic acid 5-methyl ester having L-configuration. It is also related to or classified as glutamic acid 5-methyl ester  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-glutamic acid derivative .


The molecule <smiles>CCCCCCC=CCCCCCCCCCC(=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)CCCCCCCCCC=CCCCCCC</smiles> is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as octadec-11-enoyl. It has a role as a Mycoplasma genitalium metabolite.


The molecule <smiles>[Ni+]</smiles> <smiles>[Ni+]</smiles> is nickel(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as nickel cation .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(2-).


The molecule <smiles>CC(C)C(=O)\C=C/C(/C(O)=O)=C(/O)C(O)=O</smiles> <smiles>CC(C)C(=O)\C=C/C(/C(O)=O)=C(/O)C(O)=O</smiles> is an oxo dicarboxylic acid that is 3-carboxy-6-oxoocta-2,4-dienoic acid carrying additional hydroxy and methyl substituents at positions 2 and 7 respectively. It is a conjugate acid of 2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate .  It is also related to or classified as 2-hydroxy carboxylic acid  . It is also related to or classified as oxo dicarboxylic acid , olefinic compound .


The molecule <smiles>O=C1C2=C(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]3O)O)C=CC=C2C(=O)[C@@]45[C@@]1(O4)[C@@H](O[C@H](C5)CC(=O)OC)C</smiles> <smiles>O=C1C2=C(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]3O)O)C=CC=C2C(=O)[C@@]45[C@@]1(O4)[C@@H](O[C@H](C5)CC(=O)OC)C</smiles> is Naquihexcin K. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O</smiles> <smiles>OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O</smiles> is preuroporphyrinogen. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of preuroporphyrinogen(8-) . It is also related to or classified as bilanes .


The molecule <smiles>C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)CC=3NC(\C=C/4\C(=C(C(N4)=O)C)CCC([O-])=O)=C(C3C)CCC([O-])=O</smiles> <smiles>C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)CC=3NC(\C=C/4\C(=C(C(N4)=O)C)CCC([O-])=O)=C(C3C)CCC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as procion yellow MX-4R  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> is A flavonoid oxoanion that is the conjugate base of isoorientin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C1[C@](N2C(N=C(C(=C2)CO)N)=O)(O[C@](COP(OP(=O)([O-])[O-])(=O)[O-])([C@H]1O)[H])[H]</smiles> <smiles>C1[C@](N2C(N=C(C(=C2)CO)N)=O)(O[C@](COP(OP(=O)([O-])[O-])(=O)[O-])([C@H]1O)[H])[H]</smiles> is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the three diphosphate OH groups of 2'-deoxy-5-(hydroxymethyl)cytidine 5'-diphosphate ; major species at pH 7.3. Its functional parent is dCDP(3-) . It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-)  .


The molecule <smiles>C(C(=O)[C@@H](C(=O)O)O)OP(=O)(O)O</smiles> is the ketoaldonic acid phosphate formed formally from L-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It derives from a L-erythronic acid. It is a conjugate acid of a (S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.


The molecule <smiles>C#[N+]C1CCCCC1</smiles> <smiles>C#[N+]C1CCCCC1</smiles> is an organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3. It is a conjugate acid of cyclohexyl isocyanide . It is also related to or classified as organic cation .


The molecule <smiles>CC\C=C/CCOC(=O)CC(C)C</smiles> <smiles>CC\C=C/CCOC(=O)CC(C)C</smiles> is A 3-hexenyl isovalerate in which the double bond adopts cis-configuration. It has the role of insect attractant . It has the role of volatile oil component . It is also related to or classified as 3-hexenyl isovalerate  .


The molecule <smiles>C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a xanthone glycoside that is norathyriol attached to a beta-D-glucopyranosyl residue at position 6 via a glycosidic linkage. It has a role as a plant metabolite. It is a polyphenol, a beta-D-glucoside, a monosaccharide derivative and a xanthone glycoside. It derives from a norathyriol.


The molecule <smiles>NC1=NN2C=C(F)C=NC2=C1C(=O)NC1=CN=CC(F)=C1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1</smiles> <smiles>NC1=NN2C=C(F)C=NC2=C1C(=O)NC1=CN=CC(F)=C1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1</smiles> is A member of the class of pyrazolopyrimidines that is pyrazolo[1,5-a]pyrimidine substituted by amino, N-[5-fluoro-4-(4-{[4-(oxetan-3-yl)piperazin-1-yl]carbonyl}piperidin-1-yl)pyridin-3-yl]aminoacyl, and fluoro groups at positions 2, 3 and 6, respectively. It is an inhibitor of ataxia telangiectasia and Rad3 related (ATR) kinase that exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridines , aromatic amine , pyrazolopyrimidine , oxetanes , N-acylpiperazine , piperidinecarboxamide , primary amino compound .


The molecule <smiles>O1C(C=CC2=C1C=C3N(C4=C(C(=O)C3=C2O)C=CC(O)=C4OC)C)(C)C</smiles> <smiles>O1C(C=CC2=C1C=C3N(C4=C(C(=O)C3=C2O)C=CC(O)=C4OC)C)(C)C</smiles> is Honyumine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>O=C1C(=O)C=C(OC)C2=C1C=C3OC(C)=CC(C3=C2OC)=O</smiles> <smiles>O=C1C(=O)C=C(OC)C2=C1C=C3OC(C)=CC(C3=C2OC)=O</smiles> is Canarione dimethylether. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)C(=CC1=CC=CC=C1)CC(=O)O</smiles> <smiles>CC(=O)C(=CC1=CC=CC=C1)CC(=O)O</smiles> is 4-oxo-3-(phenylmethylene)pentanoic acid. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>Cc1ccc(cc1)S([O-])(=O)=O.CC[N+](C)(C)Cc1ccccc1Br</smiles> <smiles>Cc1ccc(cc1)S([O-])(=O)=O.CC[N+](C)(C)Cc1ccccc1Br</smiles> is the tosylate salt of bretylium.  It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has the role of antihypertensive agent . It has the role of adrenergic antagonist . It has the role of anti-arrhythmia drug . It is also related to or classified as quaternary ammonium salt , organosulfonate salt .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid.


The molecule <smiles>C[C@@H](O)[C@H](N)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](N)C(O)=O</smiles> is an optically active form of threonine having L-configuration. It has the role of micronutrient . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of L-threoninate .  It is also related to or classified as threonine  . It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as aspartate family amino acid , proteinogenic amino acid .


The molecule <smiles>OC[C@@H](OC(CCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C</smiles> <smiles>OC[C@@H](OC(CCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl). It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 14:0  .


The molecule <smiles>C1C(OC2=CC=CC=C2C1=O)C3=CC(=CC=C3)O</smiles> is a monohydroxyflavanone in which the hydroxy group is located at position 3'. It has a role as a metabolite. It is a monohydroxyflavanone and a member of 3'-hydroxyflavanones.


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O</smiles> is A 32-membered heterodetic cyclic peptide comprising the sequence Cys-Ser-Asn-Leu-Ser-Thr-Cys-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2 cyclised by a disulfide bridge between the two Cys residues at positions 1 and 7. It has the role of metabolite . It has the role of bone density conservation agent . It is also related to or classified as polypeptide  . It is also related to or classified as heterodetic cyclic peptide , peptide hormone .


The molecule <smiles>O=C1C(=O)C=C(O)C2=C1C=C3OC(C)=CC(C3=C2O)=O</smiles> <smiles>O=C1C(=O)C=C(O)C2=C1C=C3OC(C)=CC(C3=C2O)=O</smiles> is Canarione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](CCCC)O)O</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](CCCC)O)O</smiles> is A 16-HETE in which the chiral centre at position 16 has S-configuration. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of 16(S)-HETE(1-) . It is also related to or classified as 16-HETE  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OS(O)(=O)=O.NC(=N)NCC1COC2(CCCCC2)O1.NC(=N)NCC1COC2(CCCCC2)O1</smiles> <smiles>OS(O)(=O)=O.NC(=N)NCC1COC2(CCCCC2)O1.NC(=N)NCC1COC2(CCCCC2)O1</smiles> is an organic sulfate salt resulting from the reaction of 2 eq. guanadrel with 1 eq. sulfuric acid. A postganglionic adrenergic blocking agent formerly used for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has the role of antihypertensive agent . It has the role of adrenergic antagonist . It is also related to or classified as organic sulfate salt .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#10. It is a conjugate acid of an oscr#10-CoA(4-).


The molecule <smiles>COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N</smiles> <smiles>COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N</smiles> is A polyether composed of eight propylene glycol units capped at both ends by methoxyethyl and 2-aminopropyl groups (PBD entry:1NGX). It has the role of epitope . It is also related to or classified as polyether  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CO</smiles> is 1-O-Caffeoylglucose. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>C1=C(C=C2C(=C1O)OC3=C(O2)C4=C(C(=C3)O)OC5=CC(=CC(=C5O4)O)O)O</smiles> is a phlorotannin that is [1,4]benzodioxino[2,3-a]oxanthrene substituted by hydroxy groups at positions 1, 3, 6, 9 and 11. Isolated from the brown alga Ecklonia stolonifera, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a phlorotannin, an organic heteropentacyclic compound and an oxacycle. It derives from a phloroglucinol.


The molecule <smiles>C=1(C(=C(C(=C(C1)C)C(=O)O)O)C)O</smiles> <smiles>C=1(C(=C(C(=C(C1)C)C(=O)O)O)C)O</smiles> is A dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 3 is substituted by a methyl group. It has the role of antibacterial agent . It has the role of fungal metabolite . It has the role of Aspergillus metabolite . Its functional parent is o-orsellinic acid . It is a conjugate acid of 3-methylorsellinate . It is also related to or classified as dihydroxybenzoic acid , resorcinols .


The molecule <smiles>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl phospho oligosaccharide consisting of the tetrasaccharide alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosamin linked via a diphospho group to ditrans,polycis-undecaprenol. It is a conjugate acid of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>NC(=O)c1cccnc1</smiles> <smiles>NC(=O)c1cccnc1</smiles> is A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has the role of geroprotector . It has the role of antioxidant . It has the role of cofactor . It has the role of metabolite . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of Sir2 inhibitor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human urinary metabolite . Its functional parent is nicotinic acid . It is also related to or classified as vitamin B3 , pyridinecarboxamide , pyridine alkaloid .


The molecule <smiles>[At-]</smiles> <smiles>[At-]</smiles> is astatide. It is also related to or classified as halide anion  . It is also related to or classified as elemental astatine .


The molecule <smiles>COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1</smiles> <smiles>COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole  which is substituted at positons 2 and 5 by (methoxycarbonyl)amino and phenylsulfanediyl groups, respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has the role of antinematodal drug . It is also related to or classified as benzimidazoles , carbamate ester , aryl sulfide .


The molecule <smiles>CC1=C(C2=C(C3=C1OC4=C([C@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O</smiles> is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid, a member of phenols and an ether.


The molecule <smiles>C/C=C\\C=C(\\C(=O)O)/[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid. It is a conjugate base of a (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid.


The molecule <smiles>C1=Cc2cc3=CC=Cc3cc2=C1</smiles> <smiles>C1=Cc2cc3=CC=Cc3cc2=C1</smiles> is an indacene that consists of a benzene ring having two fused cyclopentane rings in a rectilinear arrangement. It is also related to or classified as indacene , s-indacenes .


The molecule <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=CC=C2)[O-])C3=CC=CC=C3</smiles> <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=CC=C2)[O-])C3=CC=CC=C3</smiles> is major microspecies at pH 7.3. It is also related to or classified as benzoquinones , p-quinones .


The molecule <smiles>C(CCCCCCCCC(C(C(N)CO)O)O)C</smiles> <smiles>C(CCCCCCCCC(C(C(N)CO)O)O)C</smiles> is A tetrol that is 2-aminotetradecane with the theree hydroxy substituents located at position 1, 3, and 4. It has the role of plant metabolite . It is also related to or classified as amino alcohol , triol .


The molecule <smiles>O[C@H](CF)C([O-])=O</smiles> <smiles>O[C@H](CF)C([O-])=O</smiles> is the conjugate base of (S)-3-fluorolactic acid. Its functional parent is propionate .  It is also related to or classified as organofluorine compound  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion obtained by deprotonation of the carboxy group of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCC)=O)(=O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCC)=O)(=O)O)O</smiles> is A 2-acyl-sn-glycero-3-phospho-D-myo-inositol that has palmitoleoyl as the acyl group. It is also related to or classified as 2-acyl-sn-glycero-3-phospho-D-myo-inositol  .


The molecule <smiles>O1C([C@@H]2[C@@]3(O)C=4C(=CC=C5C4C=6[C@@H]1[C@@]7(O)[C@]([C@@]8([C@](O)([C@@]9%10O[C@@H]9[C@@H](O)[C@H](O[C@H]%10CC8)C(=C)C)CC7)C)(C)C6N5)CC([C@H]3C2)=C)(C)C</smiles> <smiles>O1C([C@@H]2[C@@]3(O)C=4C(=CC=C5C4C=6[C@@H]1[C@@]7(O)[C@]([C@@]8([C@](O)([C@@]9%10O[C@@H]9[C@@H](O)[C@H](O[C@H]%10CC8)C(=C)C)CC7)C)(C)C6N5)CC([C@H]3C2)=C)(C)C</smiles> is 19-hydroxypenitrem E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>ClC(Cl)C(CC(N(C(=O)CC(C)C)C)C(=O)N1C(C=2SC=CN2)CCC1)C</smiles> <smiles>ClC(Cl)C(CC(N(C(=O)CC(C)C)C)C(=O)N1C(C=2SC=CN2)CCC1)C</smiles> is Dysideaproline D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccccc1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccccc1</smiles> is the (E)-isomer of cinnamoyl-CoA. It is a conjugate acid of (E)-cinnamoyl-CoA(4-) . It is also related to or classified as cinnamoyl-CoA  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine and alpha-D-galactose residues joined in sequence with (1->2)-, (1->3)- and (1->3)-linkages, respectively. It has the role of epitope . Its functional parent is beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp . It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C([C@H](C(=O)O)O)C(=O)O</smiles> is an optically active form of malic acid having (R)-configuration. It is a conjugate acid of a (R)-malate(2-). It is an enantiomer of a (S)-malic acid.


The molecule <smiles>F[Ni-](F)F</smiles> <smiles>F[Ni-](F)F</smiles> is trifluoronickelate(1-). It is also related to or classified as nickel coordination entity , perfluorometallate anion .


The molecule <smiles>C/C(=C\\CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/CC/C=C(\\C)/CO</smiles> is a terpenyl phosphate obtained by hydroxylation of one of the terminal methyl groups of (2E,6E)-farnesyl diphosphate It is a polyprenyl diphosphate, a terpenyl phosphate, an olefinic compound and a primary alcohol. It derives from a 2-trans,6-trans-farnesyl diphosphate. It is a conjugate acid of a (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate(3-).


The molecule <smiles>C(C(C(F)(F)OC(F)(F)F)(F)F)(=O)O</smiles> <smiles>C(C(C(F)(F)OC(F)(F)F)(F)F)(=O)O</smiles> is 2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanoic acid is a monomer that exhibits reactivity with  carboxylic groups, amines, and carbonyls. It is also related to or classified as organic molecular entity .


The molecule <smiles>Cn1cnc(CC[NH3+])c1</smiles> <smiles>Cn1cnc(CC[NH3+])c1</smiles> is conjugate acid of N(tele)-methylhistamine. It has the role of human metabolite . It is a conjugate acid of N(tele)-methylhistamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=CC=C2)O)C3=CC=CC=C3</smiles> <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=CC=C2)O)C3=CC=CC=C3</smiles> is Polyporic acid. It is a conjugate acid of polyporic acid anion(1-) . It is also related to or classified as benzoquinones , p-quinones .


The molecule <smiles>CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC</smiles> is A straight chain alkane consisting of 14 carbon atoms. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O</smiles> <smiles>COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O</smiles> is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of diltiazem. The major species at pH 7.3. It has the role of vasodilator agent . It has the role of histamine agonist . It has the role of calcium channel blocker . It is a conjugate acid of diltiazem . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(/C(/CC3)=C(\C)/C#CCCCC(O)(CC)CC)C)\C([C@@H](O)C1)=C</smiles> <smiles>O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(/C(/CC3)=C(\C)/C#CCCCC(O)(CC)CC)C)\C([C@@H](O)C1)=C</smiles> is (17z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a,24b-dihomovitamin d3 / (17z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a,24b-dihomocholecalciferol. It is also related to or classified as organic molecular entity .


The molecule <smiles>NC(=C)C(O)=O</smiles> <smiles>NC(=C)C(O)=O</smiles> is A 2,3-dehydroamino acid that is alanine which has been dehydrogenated to introduce a double bond between positions 2 and 3. It has the role of alkylating agent . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of 2-aminoacrylate .  It is also related to or classified as enamine  . It is also related to or classified as 2,3-dehydroamino acid , alpha,beta-unsaturated monocarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>O(C=1C(=CC=CC1)C)C(=O)C</smiles> <smiles>O(C=1C(=CC=CC1)C)C(=O)C</smiles> is o-Tolyl acetate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC</smiles> is a monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a quinolone, a monohydroxyquinoline, a member of indanes, a secondary alcohol and a secondary amino compound. It is a conjugate base of an indacaterol(1+).


The molecule <smiles>C(=C\\SC(=N)N)\\C(=O)O</smiles> is an imidothiocarbamic ester that is (2Z)-prop-2-enoic acid with a carbamimidoylsulfanyl group at position 3. It has a role as a metabolite. It is an imidothiocarbamic ester and a monocarboxylic acid.


The molecule <smiles>NC(C(O)=O)c1ccccc1</smiles> <smiles>NC(C(O)=O)c1ccccc1</smiles> is an amino acid with a structure in which a phenyl ring is bonded to the alpha-carbon of glycine. It has the role of human metabolite . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>[Na+].[Na+].COc1ccc(cc1\N=N\C1C(C)=NN(C1=O)c1c(C)cc(cc1Cl)S([O-])(=O)=O)S(=O)(=O)CCOS([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].COc1ccc(cc1\N=N\C1C(C)=NN(C1=O)c1c(C)cc(cc1Cl)S([O-])(=O)=O)S(=O)(=O)CCOS([O-])(=O)=O</smiles> is A organic sodium salt that is the disodium salt of an azo-substituted pyrazolinone sulfonic acid compound. It has the role of dye . It is also related to or classified as pyrazoles , organic sodium salt , monoazo compound .


The molecule <smiles>CC(C)C[C@@H](O)C([O-])=O</smiles> <smiles>CC(C)C[C@@H](O)C([O-])=O</smiles> is the anion of (R)-2-hydroxy-4-methylpentanoic acid. It has the role of human metabolite . Its functional parent is valerate . It is also related to or classified as 2-hydroxy-4-methylvalerate  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>ClC1=C(O)C(=C2OC=3C(=CC(=C(C3OC(C2=C1C)=O)C)OC)C)C(=O)[H]</smiles> <smiles>ClC1=C(O)C(=C2OC=3C(=CC(=C(C3OC(C2=C1C)=O)C)OC)C)C(=O)[H]</smiles> is A member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by methyl groups at positions 1,6 and 9, chloro group at position 2, hydroxy group at position 3, formyl group at position 4, methoxy group at position 8 and an oxo group at position 11. It is a lichen metabolite isolated from several Psoroma species. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of lichen metabolite . It is also related to or classified as aldehyde  .  It is also related to or classified as phenols  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterotricyclic compound , aromatic ether , depsidones .


The molecule <smiles>COC1=C2C=COC2=NC3=C1C=CC=C3O</smiles> is a quinoline alkaloid that is furo[2,3-b]quinoline substituted by a methoxy and a hydroxy group at positions 4 and 8 respectively. It has a role as a metabolite. It is a quinoline alkaloid, an organic heterotricyclic compound, a cyclic ether, a member of phenols and an aromatic ether.


The molecule <smiles>O=C(CCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(CCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is [7]-Paradol. It is also related to or classified as ketone  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>[Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1</smiles> <smiles>[Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1</smiles> is the hydrochloride salt of betaxolol. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It is also related to or classified as hydrochloride .


The molecule <smiles>[O-]C(=O)COC1=C(C=CC=C1)C</smiles> <smiles>[O-]C(=O)COC1=C(C=CC=C1)C</smiles> is (2-methylphenoxy)acetate. Its functional parent is phenoxyacetate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=C(C(=CC=C1/C=C/CO)O)OC</smiles> <smiles>C1=C(C(=CC=C1/C=C/CO)O)OC</smiles> is A phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. It has the role of pheromone . It has the role of volatile oil component . It has the role of monolignol . It has the role of animal metabolite . It has the role of mouse metabolite . It has the role of plant metabolite . Its functional parent is (E)-cinnamyl alcohol . It is also related to or classified as guaiacols  . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(N=C3N4CC(C4)F)N)CO</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-fluoroazetidin-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>S(=O)(=O)(OC=1C2=C(O)C=3C(=O)C4=C(O)C=C(O)C=C4C(C3C=C2C=C(C1)O)=O)O</smiles> <smiles>S(=O)(=O)(OC=1C2=C(O)C=3C(=O)C4=C(O)C=C(O)C=C4C(C3C=C2C=C(C1)O)=O)O</smiles> is UCE-1022. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F</smiles> is a sulfonamide resulting from the formal condensation 4-chloro-3-(trifluoromethyl)benzenesulfonic acid with 2-chloro-4-nitroaniline. A fungicide, it is used to control Plasmodiophora brassicae in brassicas and Polymyxa betae in sugarbeet. It has a role as an antifungal agrochemical. It is a sulfonamide, a C-nitro compound, a member of (trifluoromethyl)benzenes, a member of monochlorobenzenes and a sulfonanilide fungicide.


The molecule <smiles>O1C(C2(OC(=O)C)C(C(OC2)C3=CC(OC)=C(OC)C=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> <smiles>O1C(C2(OC(=O)C)C(C(OC2)C3=CC(OC)=C(OC)C=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> is 8-Acetoxy-4'-methoxypinoresinol 4-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CC(=O)COP(O)(O)=O</smiles> <smiles>CC(=O)COP(O)(O)=O</smiles> is hydroxyacetone phosphate. Its functional parent is hydroxyacetone . It is a conjugate acid of hydroxyacetone phosphate(2-) . It is also related to or classified as oxoalkyl phosphate .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC\C=C\COC(=O)CC(C)C</smiles> <smiles>CCC\C=C\COC(=O)CC(C)C</smiles> is A 2-hexenyl isovalerate in which the double bond adopts a trans-configuration. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of human metabolite . It is also related to or classified as 2-hexenyl isovalerate  .


The molecule <smiles>OC(=O)C[C@H](CCCNC(=O)C)N</smiles> <smiles>OC(=O)C[C@H](CCCNC(=O)C)N</smiles> is A 6-acetamido-3-aminohexanoic acid in which the chiral centre at position 3 has S-configuration. It has the role of bacterial metabolite . It is also related to or classified as 6-acetamido-3-aminohexanoic acid  .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is zymosterol. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>[O-]C(=O)C1CCCCN1</smiles> <smiles>[O-]C(=O)C1CCCCN1</smiles> is A piperidinecarboxylate that is the  conjugate base of pipecolic acid. It has the role of human metabolite . It is also related to or classified as piperidinecarboxylate .


The molecule <smiles>C1C(NC=C1O)=O</smiles> <smiles>C1C(NC=C1O)=O</smiles> is A gamma-lactam that is 1,3-dihydro-2H-pyrrol-2-one in which the hydrogen at position 4 has been replaced by a hydroxy group. Despite its simple structure, it was not synthesised until 1972; earlier attempts were later shown to have resulted only in the formation of the isomer 5-imino-4,5-dihydrofuran-3-ol.  It is also related to or classified as enol  . It is also related to or classified as pyrroles , gamma-lactam .


The molecule <smiles>C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3.[Na+]</smiles> is an organic sodium salt having tazobactam(1-) as the counterion; used in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It contains a tazobactam(1-).


The molecule <smiles>Oc1cc(O)c2C(=O)C(Oc2c1)=Cc1cc(O)c(O)c(O)c1</smiles> <smiles>Oc1cc(O)c2C(=O)C(Oc2c1)=Cc1cc(O)c(O)c(O)c1</smiles> is the 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as 1-benzofurans .


The molecule <smiles>COC1=CC(=CC(=C1[O-])OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is the conjugate base of 3',5'-di-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3',5'-di-O-methyltricetin.


The molecule <smiles>OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-galactose 1-phosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as monosaccharide 1-phosphate(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2I)=N1</smiles> <smiles>COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2I)=N1</smiles> is an N-sulfonylurea that is N-carbamoyl-2-iodobenzenesulfonamide bearing a 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituent at position N3. It has the role of herbicide . It is a conjugate acid of iofensulfuron(1-) . It is also related to or classified as organoiodine compound  .  It is also related to or classified as N-sulfonylurea  . It is also related to or classified as methoxy-1,3,5-triazine .


The molecule <smiles>C1COCCN1C(C2=CC=CO2)C3=C(N4C(=NC=N4)S3)O</smiles> <smiles>C1COCCN1C(C2=CC=CO2)C3=C(N4C(=NC=N4)S3)O</smiles> is 5-[2-furanyl(4-morpholinyl)methyl]-6-thiazolo[3,2-b][1,2,4]triazolol. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(=O)N[C@@H](CS)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CS)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of  N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of antioxidant . It has the role of antiinfective agent . It has the role of antiviral drug . It has the role of vulnerary . It has the role of antidote to paracetamol poisoning . It has the role of mucolytic . It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is  hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It has the role of plant metabolite . It has the role of Escherichia coli metabolite . Its functional parent is hydroquinone . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>COC1=NC(C)=NC(NC(=O)[N-]S(=O)(=O)C2=CC=CC=C2I)=N1</smiles> <smiles>COC1=NC(C)=NC(NC(=O)[N-]S(=O)(=O)C2=CC=CC=C2I)=N1</smiles> is an organic anion that is the conjugate base of iofensulfuron resulting from the deprotonation of the N-sulfonylurea moiety: Major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>COc1c2occc2cc2ccc(=O)oc12</smiles> <smiles>COc1c2occc2cc2ccc(=O)oc12</smiles> is A member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. It has the role of antineoplastic agent . It has the role of photosensitizing agent . It has the role of dermatologic drug . It has the role of cross-linking reagent . It has the role of plant metabolite . Its functional parent is psoralen . It is also related to or classified as psoralens , aromatic ether .


The molecule <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O</smiles> <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O</smiles> is urdamycin A. It has the role of antineoplastic agent . It is also related to or classified as angucycline antibiotic .


The molecule <smiles>O=C1O[C@@](OC)(CCC(=O)OCCCC)C(=C1O)C2=CC=CC=C2</smiles> <smiles>O=C1O[C@@](OC)(CCC(=O)OCCCC)C(=C1O)C2=CC=CC=C2</smiles> is 4-methoxylactone acid n-butyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>OC(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O</smiles> <smiles>OC(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O</smiles> is A (9Z)-12-hydroxyoctadec-9-enoic acid in which the 12-hydroxy group has R-configuration.. It is a conjugate acid of ricinoleate . It is also related to or classified as (9Z)-12-hydroxyoctadec-9-enoic acid  .


The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O</smiles> is the monoiodotyrosine that is L-tyrosine carrying an iodo-substituent at position C-3 of the benzyl group. It has a role as a human metabolite, an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a monoiodotyrosine. It is a tautomer of a 3-iodo-L-tyrosine zwitterion.


The molecule <smiles>CCCCCCC1=CC=CO1</smiles> <smiles>CCCCCCC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a hexyl group. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of mammalian metabolite . It has the role of human metabolite . It is also related to or classified as furans .


The molecule <smiles>C1=CC=C2C(=C1)N=CC3=NOC(=O)N23</smiles> is a member of the class of oxadiazoloquinoxalines that is 1H-[1,2,4]oxadiazolo[4,3-a]quinoxaline substituted at position 1 by an oxo group. It has a role as an EC 4.6.1.2 (guanylate cyclase) inhibitor.


The molecule <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> is A doubly-charged organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of the cationic species 5,10-(methanylylidene)tetrahydromethanopterin; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Oc1ccc(O)cc1</smiles> <smiles>Oc1ccc(O)cc1</smiles> is A benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has the role of antioxidant . It has the role of cofactor . It has the role of carcinogenic agent . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of Escherichia coli metabolite . It has the role of skin lightening agent . It is also related to or classified as benzenediol  . It is also related to or classified as hydroquinones  .


The molecule <smiles>C=1(C(=CN=C(N1)N)CC=2C=3C=CC(OC3C(=C(C2)OC)OC)C4CC4)N</smiles> <smiles>C=1(C(=CN=C(N1)N)CC=2C=3C=CC(OC3C(=C(C2)OC)OC)C4CC4)N</smiles> is an aminopyrimidine that is 5-methylpyrimidine-2,4-diamine in which one of the hydrogens of the methyl group has been replaced by a 2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl group. It is also related to or classified as chromenes , aminopyrimidine , cyclopropanes .


The molecule <smiles>CCCCCCC[C@@H](O)C([O-])=O</smiles> <smiles>CCCCCCC[C@@H](O)C([O-])=O</smiles> is the anion of (R)-2-hydroxynonanoic acid. Its functional parent is nonanoate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C</smiles> <smiles>CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C</smiles> is A cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle. It has the role of anticoronaviral agent . It has the role of geroprotector . It has the role of metabolite . It has the role of immunosuppressive agent . It has the role of antifungal agent . It has the role of antirheumatic drug . It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of anti-asthmatic drug . It has the role of dermatologic drug . It has the role of carcinogenic agent . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 12-hydroxydodecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 12-hydroxylauric acid. It is a conjugate acid of an oscr#20(1-).


The molecule <smiles>C[C@H]([C@@H](C1=CC=CC=C1)O)N</smiles> is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group. A decongestant and appetite suppressant, it is commonly used in prescription and over-the-counter cough and cold preparations. It has a role as a sympathomimetic agent and a nasal decongestant.


The molecule <smiles>[H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(C)=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> <smiles>[H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(C)=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> is hydrogenobyrinic acid. It is a conjugate acid of hydrogenobyrinate(6-) . It is a conjugate acid of hydrogenobyrinate(4-) . It is also related to or classified as precorrin .


The molecule <smiles>C=1(C(=C(C2=C(C1[C@@H]3[C@@H]([C@@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O</smiles> <smiles>C=1(C(=C(C2=C(C1[C@@H]3[C@@H]([C@@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O</smiles> is A flavone C-glycoside that consists of apigenin carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively. It has the role of plant metabolite . Its functional parent is apigenin . It is also related to or classified as polyphenol , trihydroxyflavone , flavone C-glycoside .


The molecule <smiles>P(OCC(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)(O)=O</smiles> <smiles>P(OCC(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)(O)=O</smiles> is 9,12,15-Octadecatrienoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  .


The molecule <smiles>P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O</smiles> <smiles>P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O</smiles> is A prostanoid-LPC that is the ammonium betaine of a 2-(prostaglandin H2)-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH group; major species at pH 7.3. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin H2 . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion  . It is also related to or classified as prostanoid  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3NC(=O)[C@](O)(CC4=CC(O)=CC=C4)N(C3=O)C)=CC=C1</smiles> <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3NC(=O)[C@](O)(CC4=CC(O)=CC=C4)N(C3=O)C)=CC=C1</smiles> is De-12-N-methyl-thaxtomin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>S([C@@]1(N(C(=O)[C@@]2(SC)C[C@@]3([C@H](N2C1=O)[C@@H](OC(=O)C)C(=O)C=C3)O)C)CO)C</smiles> <smiles>S([C@@]1(N(C(=O)[C@@]2(SC)C[C@@]3([C@H](N2C1=O)[C@@H](OC(=O)C)C(=O)C=C3)O)C)CO)C</smiles> is Dichocerazine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A D-galactose phosphate that consists of  D-galactopyranose having a single phospho substituent located at the 1-position. It is an intermediate obtained during the the galactose metabolism. It has the role of human metabolite . It has the role of fundamental metabolite . Its functional parent is D-galactose . Its functional parent is aldehydo-D-galactose . It is also related to or classified as galactose phosphate .


The molecule <smiles>COc1cc(\C=C\CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(\C=C\CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that is  coniferol attached to a  beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is coniferol . It is also related to or classified as cinnamyl alcohol beta-D-glucoside , aromatic ether , monosaccharide derivative .


The molecule <smiles>CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC</smiles> is a capsaicinoid. It has a role as a non-narcotic analgesic, a voltage-gated sodium channel blocker and a TRPV1 agonist.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triglyceride in which the acyl groups at positions 1 and 2 are specified as palmitoyl while that at position 3 is specified as palmitoleoyl. It derives from a hexadecanoic acid and a palmitoleic acid.


The molecule <smiles>OC(=O)CN1C(CN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O)CCCCNC(=O)CCN2C(=O)C=CC2=O</smiles> <smiles>OC(=O)CN1C(CN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O)CCCCNC(=O)CCN2C(=O)C=CC2=O</smiles> is 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OC1=C(C(O)=CC(=C1)C)C</smiles> <smiles>OC1=C(C(O)=CC(=C1)C)C</smiles> is Beta-Orcinol. It is also related to or classified as xylene  . It is also related to or classified as phenols  .


The molecule <smiles>CC[C@H](C)[C@@H](O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@@H](O)C(O)=O</smiles> is A valeric acid derivative having an (R)-hydroxy substituent at the 2-position and an (S)-methyl substituent at the 3-position; one of 4 steroisomers of 2-hydroxy-3-methylpentanoic acid, generated by isoleucine metabolism. Found at significantly higher levels than normal in patients with maple syrup urine disease (MSUD). Its functional parent is valeric acid . It is a conjugate acid of (2R,3S)-2-hydroxy-3-methylpentanoate . It is also related to or classified as 2-hydroxy-3-methylpentanoic acid  . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid  .


The molecule <smiles>P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O</smiles> <smiles>P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin G2 .  It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion  . It is also related to or classified as prostanoid  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as hydroperoxy fatty ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and eicosanoyl respectively. It derives from a docosanoic acid and an icosanoic acid.


The molecule <smiles>Oc1cccc(Cl)c1</smiles> <smiles>Oc1cccc(Cl)c1</smiles> is A monochlorophenol carrying the chloro substituent at position 3. It is also related to or classified as monochlorophenol  .


The molecule <smiles>COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O</smiles> <smiles>COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O</smiles> is columbamine. It is also related to or classified as berberine alkaloid , organic heterotetracyclic compound .


The molecule <smiles>CCCCC[C@@H]1[C@@H](O1)C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 8S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate.


The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)/C)/C</smiles> is a retinoid glucosiduronic acid anion that is the conjugate base of 1-O-(4-oxoretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-O-(4-oxoretinoyl)-beta-D-glucuronic acid.


The molecule <smiles>O1C(C(O)CC=2C1=[N+](C3=C(C2OC)C=C(O)C=C3)C)(C)C</smiles> <smiles>O1C(C(O)CC=2C1=[N+](C3=C(C2OC)C=C(O)C=C3)C)(C)C</smiles> is Rutalinium. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>C1(=C(C(C2=C(C=C(C=C2O1)OC)O)=O)OC)C3=CC(=C(OC)C=C3)OC</smiles> <smiles>C1(=C(C(C2=C(C=C(C=C2O1)OC)O)=O)OC)C3=CC(=C(OC)C=C3)OC</smiles> is A monohydroxyflavone that is 5-hydroxyflavone which is substituted by methoxy groups at positions 3,3',4' and 7. It has the role of plant metabolite . It is a conjugate acid of 5-hydroxy-3,3',4',7-tetramethoxyflavone(1-) . It is also related to or classified as 3'-methoxyflavones  . It is also related to or classified as monohydroxyflavone , tetramethoxyflavone .


The molecule <smiles>P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O</smiles> <smiles>P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>CC1=CC(=C(C=C1)C=CC(=O)NCC2=CC=CS2)C</smiles> <smiles>CC1=CC(=C(C=C1)C=CC(=O)NCC2=CC=CS2)C</smiles> is 3-(2,4-dimethylphenyl)-N-(thiophen-2-ylmethyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>OC[C@@H](O)[C@@H]1O[C@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H](O)[C@@H]1O[C@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A galactobiose consisting of an alpha-D-galactofuranose residue and a beta-D-galactopyrannose residue joined in sequence by a (1->2) glycosidic bond. It is also related to or classified as galactobiose .


The molecule <smiles>OC(=O)C1=CC=NC=C1C(O)=O</smiles> <smiles>OC(=O)C1=CC=NC=C1C(O)=O</smiles> is cinchomeronic acid. It is a conjugate acid of cinchomeronate(1-) . It is also related to or classified as pyridinedicarboxylic acid .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12</smiles> is an N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins. It has the role of EC 3.5.4.4 (adenosine deaminase) inhibitor . It is also related to or classified as coformycins .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-).


The molecule <smiles>O=C(C1=C(O)C(=C(O)C=C1OC)CCO)/C=C/C</smiles> <smiles>O=C(C1=C(O)C(=C(O)C=C1OC)CCO)/C=C/C</smiles> is (E)-1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]but-2-en-1-one. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>O(C(=O)CCCCCC(C)C)CC1=CC(OC)=C(O)C=C1</smiles> <smiles>O(C(=O)CCCCCC(C)C)CC1=CC(OC)=C(O)C=C1</smiles> is Nordihydrocapsiate. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O</smiles> is a chlorocatechol that is catechol in which all of the hydrogens attached to the benzene ring are replaced by chlorines. It is a chlorocatechol and a tetrachlorobenzene. It derives from a 1,2,3,4-tetrachlorobenzene.


The molecule <smiles>C1(=C(C(C2=C(C=C(C=C2O1)OC)[O-])=O)OC)C3=CC(=C(OC)C=C3)OC</smiles> <smiles>C1(=C(C(C2=C(C=C(C=C2O1)OC)[O-])=O)OC)C3=CC(=C(OC)C=C3)OC</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group of 5-hydroxy-3,3',4',7-tetramethoxyflavone. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C=1(C(=C(C(=C2C1OC(=CC2=O)C3=CC=C(C(=C3)OC)O)O)[C@@H]4OC[C@@H]([C@@H]([C@H]4O)O)O)O)[C@H]5OC[C@@H]([C@@H]([C@H]5O)O)O</smiles> <smiles>C=1(C(=C(C(=C2C1OC(=CC2=O)C3=CC=C(C(=C3)OC)O)O)[C@@H]4OC[C@@H]([C@@H]([C@H]4O)O)O)O)[C@H]5OC[C@@H]([C@@H]([C@H]5O)O)O</smiles> is A flavone C-glycoside that consists of chrysoeriol carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively. It has the role of plant metabolite . Its functional parent is 4',5,7-trihydroxy-3'-methoxyflavone . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as polyphenol , trihydroxyflavone , flavone C-glycoside .


The molecule <smiles>C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC=CO4</smiles> <smiles>C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC=CO4</smiles> is 2-(2-furanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O</smiles> <smiles>P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-15(S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1</smiles> <smiles>CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1</smiles> is A  propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective  beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of sympatholytic agent . It is also related to or classified as propanolamine  .


The molecule <smiles>[H]C1(CCC2C3=CCC4CC(O)CCC4(C)C3(O)CCC12C)C(C)CCCC(C)C</smiles> <smiles>[H]C1(CCC2C3=CCC4CC(O)CCC4(C)C3(O)CCC12C)C(C)CCCC(C)C</smiles> is astropectenol D. It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as C27-steroid , 9-hydroxy steroid .


The molecule <smiles>CCCCCCC[C@@H](O)C(O)=O</smiles> <smiles>CCCCCCC[C@@H](O)C(O)=O</smiles> is A nine-carbon straight-chain (2R)-2-hydroxy monocarboxylic acid. Its functional parent is nonanoic acid . It is a conjugate acid of (R)-2-hydroxynonanoate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid  .


The molecule <smiles>CC1=C(N(N=C1C(=O)NN1CCS(=O)(=O)CC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(C=C1)C#CCCC#N</smiles> <smiles>CC1=C(N(N=C1C(=O)NN1CCS(=O)(=O)CC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(C=C1)C#CCCC#N</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by 2,4-dichlorophenyl, N-(1,1-dioxidothiomorpholin-4-yl)aminoacyl, methyl, and 4-(4-cyanobut-1-yn-1-yl)phenyl groups at positions 1, 3, 4 and 5, respectively. It is a cannabinoid receptor 1 antagonist and a potential appetite suppressant. It has the role of appetite depressant . It has the role of CB1 receptor antagonist . It has the role of anti-obesity agent . It is also related to or classified as nitrile  . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as carbohydrazide  . It is also related to or classified as sulfone  . It is also related to or classified as pyrazoles , thiomorpholines , arylacetylene .


The molecule <smiles>COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O</smiles> <smiles>COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O</smiles> is A polyphenol that is isolated from Acronychia pedunculata and exhibits moderate antioxidant and antityrosinase activities. It has the role of antioxidant . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of plant metabolite . It is also related to or classified as acetophenones , polyphenol , aromatic ether , olefinic compound .


The molecule <smiles>CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5</smiles> is an organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a N,N-dimethylcarbamoyl group at position 1. Isolated from Aglaia odorata and Aglaia duperreana, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an antileishmanial agent. It is an organic heterotricyclic compound, a monomethoxybenzene and a monocarboxylic acid amide.


The molecule <smiles>ClC1=C(O)C=2C(=O)C3=C(C(O)=C4C(=O)C[C@@H]([C@@H](C4=C3)O)C)C(C2C=C1)=O</smiles> <smiles>ClC1=C(O)C=2C(=O)C3=C(C(O)=C4C(=O)C[C@@H]([C@@H](C4=C3)O)C)C(C2C=C1)=O</smiles> is Celastramycin B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4OC5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4OC5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>COC1=CC=CC(=C1)C(C(=O)NCC2=CC=CO2)N(CC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3S,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1=C(C=2N(C3=C(C(=O)C2C(O)=C1)C=CC=C3O)C)CC(O)C(C)=C)C</smiles> <smiles>O(C1=C(C=2N(C3=C(C(=O)C2C(O)=C1)C=CC=C3O)C)CC(O)C(C)=C)C</smiles> is Marshmine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(O)O</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(O)O</smiles> is A 1-(alk-1-enyl)-sn-glycero-3-phosphate in which the alkenyl group is specified as 1Z-octadecenyl. It is a conjugate acid of 1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-(alk-1-enyl)-sn-glycero-3-phosphate  .


The molecule <smiles>O1N=C(N=C1C=2SC=CC2)C3=CC=CC=C3</smiles> <smiles>O1N=C(N=C1C=2SC=CC2)C3=CC=CC=C3</smiles> is A 1,2,4-oxadizole in which the hydrogens at positions 3 and 5 have been replaced by phenyl and thiophen-2-yl groups, respectively. It is used as a broad spectrum nematicidal seed treatment. It has the role of nematicide . It has the role of agrochemical . It is also related to or classified as thiophenes , 1,2,4-oxadiazole .


The molecule <smiles>CC(C)C1=C2CC[C@@H]3[C@@]4(C2=C(C=C1)OC4)CCCC3(C)C</smiles> is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14 at an epoxy group across positions 11 and 17. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a cyclic ether and an organic heterotetracyclic compound.


The molecule <smiles>O1C=2C(=C(OC)C(=C(OC)C2)C)C(=O)C=C1C3=CC=CC=C3</smiles> <smiles>O1C=2C(=C(OC)C(=C(OC)C2)C)C(=O)C=C1C3=CC=CC=C3</smiles> is Dimethylstrobochrysin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C.[Co]</smiles> is a cobalt corrinoid that is precorrin-7 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It is a conjugate acid of a cobalt-precorrin-7(7-).


The molecule <smiles>OC[C@@H](O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H](O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A galactobiose consisting of a beta-D-galactofuranose residue and a beta-D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is beta-D-galactofuranose . It is also related to or classified as galactobiose .


The molecule <smiles>C=1(C(=CC=C(C1)NC([C@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F</smiles> <smiles>C=1(C(=CC=C(C1)NC([C@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F</smiles> is A N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (R)-enantiomer of bicalutamide. It has the role of androgen antagonist . It has the role of antineoplastic agent . It is also related to or classified as N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O</smiles> is A 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and arachidonoyl respectively. Its functional parent is arachidonic acid . It is a conjugate acid of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-) . It is also related to or classified as 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)[C@@H](O)C([O-])=O</smiles> <smiles>CC[C@H](C)[C@@H](O)C([O-])=O</smiles> is the conjugate base of (2R,3S)-2-hydroxy-3-methylpentanoic acid. Its functional parent is valerate . It is also related to or classified as 2-hydroxy-3-methylpentanoate  .


The molecule <smiles>C(=C(\C=C(/C(=O)[O-])\C)/Cl)\C([O-])=O</smiles> <smiles>C(=C(\C=C(/C(=O)[O-])\C)/Cl)\C([O-])=O</smiles> is 4-chloro-2-methyl-cis,cis-muconate. Its functional parent is cis,cis-muconate . It is also related to or classified as chlorocarboxylic acid anion .


The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(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 the role of coenzyme . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is a conjugate acid of coenzyme gamma-F420-2(5-) . It is a conjugate acid of coenzyme gamma-F420-2(4-) . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .


The molecule <smiles>[O-][W](=O)(=O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from tungstic acid. It is a divalent inorganic anion and a tungsten oxoanion. It is a conjugate base of a hydrogentungstate.


The molecule <smiles>O=C1C2=C(C(OC)=CC(=C2)OC)[C@@H](O)[C@H]3[C@H]1C[C@@](O)(C)OC3</smiles> <smiles>O=C1C2=C(C(OC)=CC(=C2)OC)[C@@H](O)[C@H]3[C@H]1C[C@@](O)(C)OC3</smiles> is Corynesporol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of 6-sulfo-D-quinovose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is a conjugate base of a 6-sulfo-D-quinovose.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-6-O-sulfo-beta-D-glucosamine having an N-acetyl-beta-D-galactosaminyl residue attached at position 4. It is also related to or classified as amino disaccharide , oligosaccharide sulfate , carbohydrates and carbohydrate derivatives .


The molecule <smiles>CC(=O)OC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-acetyl-L-serine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C=1(C(=CC=C(C1)NC([C@@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F</smiles> <smiles>C=1(C(=CC=C(C1)NC([C@@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F</smiles> is A N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (S)-enantiomer of bicalutamide. It is also related to or classified as N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide  .


The molecule <smiles>OC(=O)C1C[C@@]2([C@@](N(C1)CC=C)(CC=3C4=C2C=CC=C4NC3)[H])[H]</smiles> <smiles>OC(=O)C1C[C@@]2([C@@](N(C1)CC=C)(CC=3C4=C2C=CC=C4NC3)[H])[H]</smiles> is 6-allyl-8b-Carboxy-ergoline. Its functional parent is lysergic acid . It is also related to or classified as ergoline alkaloid .


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCC/C=C\CCCCCCCC)=O)O</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and oleoyl respectively. Its functional parent is oleic acid . It is a conjugate acid of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine(1-) . It is also related to or classified as 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine  .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is A purine ribonucleoside 5'-monophosphate having xanthine as the nucleobase. It has the role of metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 5'-xanthylate(2-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , xanthosine 5'-phosphate .


The molecule <smiles>S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]1[Fe](S[Fe]7[S]2[Fe]3[S]47)[S]5[Mo]61</smiles> <smiles>S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]1[Fe](S[Fe]7[S]2[Fe]3[S]47)[S]5[Mo]61</smiles> is an iron-sulfur cluster containing 7 iron atoms, 9 sulfur atoms and a molybdenum atom. It is also related to or classified as iron-sulfur cluster .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O</smiles> is A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of sedoheptulose 1,7-bisphosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> <smiles>[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is codeinone. Its functional parent is morphine . It is also related to or classified as isoquinoline alkaloid .


The molecule <smiles>CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O</smiles> is a benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid. It has a role as a metabolite. It is a member of benzophenones, a carboxylic ester and a member of phenols. It derives from a demethylsulochrin. It is a conjugate acid of a sulochrin(1-).


The molecule <smiles>O([C@@H]1[C@H](OC=2C(C1O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C</smiles> <smiles>O([C@@H]1[C@H](OC=2C(C1O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C</smiles> is Catechin-4-ol 3-O-alpha-L-rhamnopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H]1O</smiles> is A monosaccharide sulfate that is D-glucopyranose in which the hydroxy group at position 3 has been converted to the corresponding hydrogen sulfate derivative. Its functional parent is D-glucopyranose . It is also related to or classified as monosaccharide sulfate .


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)OC(=O)C)C)O)C)C)COC(=O)C)O</smiles> is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, an acetate ester, a diol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin.


The molecule <smiles>C=1(C(=CC=C(C1)NC(C(CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F</smiles> <smiles>C=1(C(=CC=C(C1)NC(C(CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F</smiles> is A member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group. It is also related to or classified as nitrile  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as sulfone  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as (trifluoromethyl)benzenes .


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)O</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)O</smiles> is A 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and hexadecanoyl respectively. Its functional parent is hexadecanoic acid . It is a conjugate acid of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine(1-) . It is also related to or classified as 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(C(=O)C(C2=C(O1)C=CC3=C2OC(=O)C=C3)C=NO)(C)C</smiles> <smiles>C1(C(=O)C(C2=C(O1)C=CC3=C2OC(=O)C=C3)C=NO)(C)C</smiles> is 8,8-dimethyl-2,9-dioxo-10H-pyrano[2,3-f][1]benzopyran-10-carboxaldehyde oxime. It is also related to or classified as aldoxime  . It is also related to or classified as coumarins .


The molecule <smiles>C1=CC(=CC=C1CS(=O)(=O)CC2=CC=C(C=C2)O)O</smiles> is a sulfone compound having two S-4-hydroxybenzyl substituents. Isolated from the tuber of Gastrodia elata, it exhibits inhibitory effect on platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a sulfone and a member of phenols.


The molecule <smiles>O(C1=C(C(C2=C(OC)C=C3OC(=O)C=CC3=C2)C=C(C)C)C(O)=C4C(N(C5=C(C4=O)C=CC(OC)=C5OC)C)=C1)C</smiles> <smiles>O(C1=C(C(C2=C(OC)C=C3OC(=O)C=CC3=C2)C=C(C)C)C(O)=C4C(N(C5=C(C4=O)C=CC(OC)=C5OC)C)=C1)C</smiles> is Acrimarine N. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>ClC(Cl)C(CC(=O)N(C(C(=O)N1C(C=2SC=CN2)CC(C1)C)CC(C(Cl)Cl)C)C)C</smiles> <smiles>ClC(Cl)C(CC(=O)N(C(C(=O)N1C(C=2SC=CN2)CC(C1)C)CC(C(Cl)Cl)C)C)C</smiles> is Dysideaproline B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OCC(S)CS</smiles> <smiles>OCC(S)CS</smiles> is A dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury. It has the role of chelator . It is also related to or classified as primary alcohol  . It is also related to or classified as dithiol .


The molecule <smiles>CC(=CCC1=C(C(=C(C2=C1OC3=CC(=C(C=C3C2=O)O)O)O)C(C)(C)C=C)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols.


The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C1CC1(C(=O)NC2=C(C=C(C=C2)Cl)Cl)C(=O)O</smiles> is a monocarboxylic acid that is cyclopropanecarboxylic acid that is substituted by a 3,5-dichlorophenylcarbamoyl group at position 1. It is a plant growth regulator which is used as a cotton harvest aid. It has a role as a plant growth regulator and a fungicide. It is a dichlorobenzene, a member of cyclopropanes, an anilide and a monocarboxylic acid.


The molecule <smiles>CN1C2=C(SC=C2)C(=O)N(C)C2=CN=C(NC3=CC=C(C=C3)S(N)(=O)=O)N=C12</smiles> <smiles>CN1C2=C(SC=C2)C(=O)N(C)C2=CN=C(NC3=CC=C(C=C3)S(N)(=O)=O)N=C12</smiles> is an organic heterotricyclic compound that is 5,10-dihydro-6H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-6-one substituted by (4-sulfamoylphenyl)amino, methyl and methyl groups at positions 2, 5 and 10, respectively. It is an inhibitor of the Hippo pathway kinases MST1 and MST2 (IC50 = 71.1 and 38.1 nM, respectively). It has the role of bone density conservation agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of hepatoprotective agent . It has the role of cardioprotective agent .  It is also related to or classified as sulfonamide  . It is also related to or classified as organic heterotricyclic compound , secondary amino compound , tertiary amino compound .


The molecule <smiles>[C]1C=Cc2ccccc12</smiles> <smiles>[C]1C=Cc2ccccc12</smiles> is A carbene that is derived from 1H-indene. It is also related to or classified as carbene  .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COS(=O)(=O)[O-])O)C)O</smiles> is conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3. It is a conjugate base of a cortisol 21-sulfate.


The molecule <smiles>O=C1O[C@@H](CCC(=O)OCCCC)C(=C1O)C2=CC=CC=C2</smiles> <smiles>O=C1O[C@@H](CCC(=O)OCCCC)C(=C1O)C2=CC=CC=C2</smiles> is Lactone acid n-butyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC(C)NCC(O)COc1ccc(NC(C)=O)cc1</smiles> <smiles>CC(C)NCC(O)COc1ccc(NC(C)=O)cc1</smiles> is n-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias. It has the role of beta-adrenergic antagonist . It has the role of anti-arrhythmia drug .   It is also related to or classified as propanolamine  . It is also related to or classified as secondary alcohol  . It is also related to or classified as acetamides , ethanolamines , secondary amino compound .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> is A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite .  It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OCC(O)CS</smiles> <smiles>OCC(O)CS</smiles> is A thiol that is glycerol in which one of the primary hydroxy groups is replaced by a thiol group. It has the role of reducing agent . It has the role of vulnerary .  It is also related to or classified as thiol  . It is also related to or classified as propane-1,2-diols .


The molecule <smiles>COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O</smiles> is a member of the class of chalcones that is isoliquiritigenin in which one of the hydroxy groups at position 2' is replaced by a methoxy group. It has a role as a metabolite. It is a member of chalcones, a monomethoxybenzene and a member of phenols. It derives from an isoliquiritigenin.


The molecule <smiles>COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1</smiles> <smiles>COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1</smiles> is A N-sulfonylurea in which the sulfonyl group is attached to a 2-(methoxycarbonyl)phenyl group while a (4-methoxy-6-methyl-1,3,5-triazin-2-yl group replaces one of the amino hydrogens of the remaining urea group. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as benzoate ester , methoxy-1,3,5-triazine .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5O[C@H](C(O)[C@@H]5O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5O[C@H](C(O)[C@@H]5O)CO</smiles> is Quercetin 3-methyl ether 7-alpha-L-arabinofuranosyl-(1->6)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(E-caffeoyl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, an aromatic ether, a cinnamate ester, a monosaccharide derivative and a polyphenol. It derives from a malvidin and a trans-caffeic acid.


The molecule <smiles>CC(C)C[C@H](O)C(O)=O</smiles> <smiles>CC(C)C[C@H](O)C(O)=O</smiles> is the (S)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Derived from the metabolism of the branched-chain amino acids, it belongs to the 2-hydroxycarboxylic acid group of amino acid metabolites. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  . It is also related to or classified as 2-hydroxy-4-methylvaleric acid  .


The molecule <smiles>C[N+](C)(C)CCOC(=O)N.[Cl-]</smiles> is an ammonium salt and a carbamate ester. It has a role as a nicotinic acetylcholine receptor agonist, a muscarinic agonist, a non-narcotic analgesic, a cardiotonic drug and a miotic.


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxy seco-steroid and synthetic vitamin D2 analogue that undergoes metabolic activation in vivo to form 1alpha,25-dihydroxyvitamin D2 (1alpha,25-(OH)2D2), a naturally occurring, biologically active form of vitamin D2. It is used to treat secondary hyperparathyroidism, a condition in which the body produces excess parathyroid hormone (PTH; a natural substance needed to control the amount of calcium in the blood) in certain people with chronic kidney disease. It has a role as a provitamin, a bone density conservation agent and a prohormone. It is a vitamin D and a hydroxy seco-steroid.