The molecule <smiles>C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@](=N)(=O)C)C4=C5C=CNC5=NC=C4</smiles> <smiles>C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@](=N)(=O)C)C4=C5C=CNC5=NC=C4</smiles> is ceralasertib is an orally available morpholino-pyrimidine-based inhibitor of ataxia telangiectasia and rad3 related (ATR) kinase, with potential antineoplastic activity. Upon oral administration, Ceralasertib selectively inhibits ATR activity by blocking the downstream phosphorylation of the serine/threonine protein kinase CHK1. This prevents ATR-mediated signaling, and results in the inhibition of DNA damage checkpoint activation, disruption of DNA damage repair, and the induction of tumor cell apoptosis. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@](C)(O)[C@H](C1)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@](C)(O)[C@H](C1)C2(C)C</smiles> is cedrol. It is also related to or classified as tertiary alcohol  . It is also related to or classified as cedrane sesquiterpenoid .


The molecule <smiles>[183W]</smiles> is the stable isotope of niobium with relative atomic mass 182.950225, 14.3 atom percent natural abundance and nuclear spin 1/2.


The molecule <smiles>C1CCC2C(C1)N(C(=O)C(=O)N2O)O</smiles> <smiles>C1CCC2C(C1)N(C(=O)C(=O)N2O)O</smiles> is 1,4-dihydroxy-4a,5,6,7,8,8a-hexahydroquinoxaline-2,3-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C/C=C(\\C)/C(=O)OC[C@@]12[C@H](CCC[C@@]1(CO)O)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC3=CC(=O)OC3</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a triol, an enoate ester and a carbobicyclic compound.


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)[O-])(C)C</smiles> is a monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxypentalenic acid.


The molecule <smiles>COC1=CC(=O)OC(C1)\C=C\C1=CC=CC=C1</smiles> <smiles>COC1=CC(=O)OC(C1)\C=C\C1=CC=CC=C1</smiles> is https://www.chemicalbook.com/ProductChemicalPropertiesCB9738874_EN.htm. It has the role of glycine receptor antagonist . It is also related to or classified as racemate .


The molecule <smiles>C1=CC(=[NH2+])C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N</smiles> is an iminium ion obtained by protonation of the imino group of pararosaniline free base. It is a conjugate acid of a pararosaniline free base.


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. It has a role as a human metabolite and a progestogen. It is a 20-oxo steroid, a C21-steroid hormone and a 3-oxo-5alpha-steroid. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.


The molecule <smiles>C([C@H]([C@@H](C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl</smiles> <smiles>C([C@H]([C@@H](C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl</smiles> is A 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol in which both stereocentres have R configuration. It is also related to or classified as 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](OC(=O)C)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](OC(=O)C)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C</smiles> is Kaempferol 3-(2''-acetylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=C(C=C1CCO)O)O</smiles> is a member of the class of catechols that is benzene-1,2-diol substituted by a 2-hydroxyethyl group at position 4. Isolated from Olea europaea, it exhibits antioxidant and antineoplastic activities. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a member of catechols and a primary alcohol. It derives from a 2-(4-hydroxyphenyl)ethanol.


The molecule <smiles>[Au-]</smiles> <smiles>[Au-]</smiles> is auride(1-). It is also related to or classified as monoatomic monoanion  . It is also related to or classified as elemental gold .


The molecule <smiles>CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3=CC=NC=C3)O</smiles> <smiles>CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3=CC=NC=C3)O</smiles> is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and tetradecanoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)O)O)N</smiles> is a purine nucleoside having adenine as the nucleobase and a carboxy group at C-5'. It derives from an adenine. It is a conjugate acid of an adenin-9-yl riburonosate(1-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3CC(O)C(OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3CC(O)C(OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)CO</smiles> is Catechin 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@@H]([C@H](C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl</smiles> <smiles>C([C@@H]([C@H](C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl</smiles> is A 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol in which both stereocentres have S configuration. It is also related to or classified as 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol  .


The molecule <smiles>C1(C(/C=C/C2=CC=CC=C2)=O)=C(C=C(O)C=C1)O</smiles> <smiles>C1(C(/C=C/C2=CC=CC=C2)=O)=C(C=C(O)C=C1)O</smiles> is A member of the class of chalcones that is trans-chalcone hydroxylated at C-2' and -4'. It is also related to or classified as (E)-2'-hydroxy-chalcones  .


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\C1[C@@H](O1)CCC(=O)O)O</smiles> is an epoxy fatty acid that is (6E,8E,10Z,13Z,15E,19Z)-docosa-6,8,10,13,15,19-hexaenoic acid which is carrying an epoxy group at position 4S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid that can be converted to a D-resolvin. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.


The molecule <smiles>CCOC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N</smiles> is the ethyl ester of alpha-methyl-L-dopa. It has a role as an alpha-adrenergic agonist and an antihypertensive agent. It is a member of amphetamines and an ethyl ester. It derives from an alpha-methyl-L-dopa.


The molecule <smiles>O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(OC)=C(O)C=C5)=O)C6=CC(O)=C(O)C=C6)C(O)C(O)C(O)C1CO</smiles> <smiles>O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(OC)=C(O)C=C5)=O)C6=CC(O)=C(O)C=C6)C(O)C(O)C(O)C1CO</smiles> is 6-(3,4-dihydroxyphenyl)-13-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-4-one. 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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CO</smiles> is a monosaccharide derivative that consists of 4-(hydroxymethyl)-2,6-dimethoxyphenol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an aromatic ether, a member of benzyl alcohols, a primary alcohol and a monosaccharide derivative.


The molecule <smiles>C(C(C(C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl</smiles> <smiles>C(C(C(C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl</smiles> is A member of the class of triazoles that is 2,2-dimethylpentane that is substituted at positions 2, 3, and 5 by hydroxy, 1,2,4-triazol-1-yl, and p-chlorophenyl groups, respectively. It is also related to or classified as secondary alcohol  . It is also related to or classified as triazoles , monochlorobenzenes .


The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6S,7S,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Cl[Cu--](Cl)(Cl)Cl</smiles> <smiles>Cl[Cu--](Cl)(Cl)Cl</smiles> is tetrachlorocuprate(2-). It is also related to or classified as copper coordination entity , perchlorometallate anion .


The molecule <smiles>CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCCCNC(=O)OC(C)(C)C</smiles> <smiles>CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCCCNC(=O)OC(C)(C)C</smiles> is (2S)-4-methyl-2-[[[5-[[5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentylamino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]pentanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as leucine derivative .


The molecule <smiles>C(C(=O)NCC(=O)[O-])[NH3+]</smiles> is the zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group. It has a role as a human metabolite. It is a tautomer of a glycylglycine.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C/C=C\\CCCC(=O)[O-])O</smiles> is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGJ2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin J2(1-) and a glutathionate(1-). It is a conjugate base of a (S)-PGJ2-S-glutathione conjugate.


The molecule <smiles>CCC1=C(C(=NC1=O)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C/C)/[C@H](C(=O)N4)C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])C)C</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycocyanobilin; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3E)-phycocyanobilin.


The molecule <smiles>C[C@@H]([C@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA.


The molecule <smiles>C1(=C(CC2=CN=CC=C2)C3=C(C(C)=C1O)SC(NC)=N3)C</smiles> <smiles>C1(=C(CC2=CN=CC=C2)C3=C(C(C)=C1O)SC(NC)=N3)C</smiles> is A member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. It has the role of anti-inflammatory drug . It has the role of uricosuric drug . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It is also related to or classified as pyridines , organic hydroxy compound , benzothiazoles , secondary amino compound .


The molecule <smiles>O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C</smiles> <smiles>O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C</smiles> is Gibberellin A75. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O</smiles> is an insecticide alkaloid isolated from South American plant Ryania speciosa. It has a role as a ryanodine receptor modulator and a phytogenic insecticide. It is an alkaloid and a cyclic hemiketal.


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 the D-enantiomer of threoninate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as threoninate  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)/C(=C\\4/[C@H]([C@@H](C(=N4)CC5C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/[C@H](C3=O)C(=O)OC)C</smiles> is a member of bilenes. It derives from a bilene-b. It is a conjugate base of a primary fluorescent chlorophyll catabolite(1-). It is a conjugate acid of a primary fluorescent chlorophyll catabolite(2-).


The molecule <smiles>CC\C=C/CCCCCCCC(O)=O</smiles> <smiles>CC\C=C/CCCCCCCC(O)=O</smiles> is A 9-dodecenoic acid having cis-configuration. It is also related to or classified as 9-dodecenoic acid  .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C</smiles> is a steroid glucosiduronic acid that is lithocholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite and a rat metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate 3-O-(beta-D-glucuronide)(2-).


The molecule <smiles>CC(CC/C=C(\CC/C=C(\CCC(=O)[H])/C)/C)=O</smiles> <smiles>CC(CC/C=C(\CC/C=C(\CCC(=O)[H])/C)/C)=O</smiles> is A sesquiterpenoid that is (4Z,8Z)-4,8-dimethyltrideca-4,8-diene carrying two oxo substituents at positions 1 and 12. A product from bacterial degradation of rubber. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as sesquiterpenoid , methyl ketone , aliphatic aldehyde , olefinic compound .


The molecule <smiles>COC1=CC=C(C=C1)C=CC(=O)C2=COC=C2</smiles> <smiles>COC1=CC=C(C=C1)C=CC(=O)C2=COC=C2</smiles> is 1-(3-furanyl)-3-(4-methoxyphenyl)-2-propen-1-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is the mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a mono(2-ethylhexyl) phthalate(1-).


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@@H]([C@H]([C@@H]3C#N)C4=CC=CC=C4)CO</smiles> <smiles>C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@@H]([C@H]([C@@H]3C#N)C4=CC=CC=C4)CO</smiles> is (2R,3S,4S)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C=C\\1/C(C(=O)N=C1/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])C)C</smiles> is dicarboxylate anion of (3Z)-phycocyanobilin. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3Z)-phycoerythrobilin.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> is 1-[(3R,9S,10R)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion that is the dianion of alpha-D-glucose 1-phosphate, obtained by deprotonation of the phosphate OH groups. It has a role as a human metabolite and a fundamental metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of an alpha-D-glucose 1-phosphate.


The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O</smiles> <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O</smiles> is the conjugate base of 3-oxoglycyrrhetinic acid acid; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion .


The molecule <smiles>[H][C@@]12CCCN1C(=O)C1=C(NC2O)C(O)=CC=C1</smiles> <smiles>[H][C@@]12CCCN1C(=O)C1=C(NC2O)C(O)=CC=C1</smiles> is A pyrrolobenzodiazepine that is (11aS)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine which is substituted by an oxo group at position 5 and by hydroxy groups at positions 9 and 11. It is an enterotoxic natural product synthesized via a non-ribosomal peptide synthase in Klebsiella oxytoca. It has the role of alkylating agent . It has the role of toxin . It has the role of apoptosis inducer . It has the role of bacterial metabolite .  It is also related to or classified as phenols  . It is also related to or classified as pyrrolobenzodiazepine .


The molecule <smiles>COC1=CC(=O)C2=CC=CC=C2C1=O</smiles> is a naphthoquinone that is naphthalene-1,4-dione substituted by a methoxy group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antimicrobial agent and a plant metabolite. It is an enol ether and a member of 1,4-naphthoquinones.


The molecule <smiles>C1(=CNC2=C1C=CC(=C2Cl)Cl)C[C@@H](C(=O)[O-])[NH3+]</smiles> <smiles>C1(=CNC2=C1C=CC(=C2Cl)Cl)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>OC1=C(C(O)=CC(O)=C1)C(=O)NCC(O)=O</smiles> <smiles>OC1=C(C(O)=CC(O)=C1)C(=O)NCC(O)=O</smiles> is 2-{[hydroxy(2,4,6-trihydroxyphenyl)methylidene]amino}acetic acid. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>CCN(CC)CCNC1=NC=NC2=C1SC3=NC(=C4CSC(CC4=C23)(C)C)N5CCOCC5</smiles> <smiles>CCN(CC)CCNC1=NC=NC2=C1SC3=NC(=C4CSC(CC4=C23)(C)C)N5CCOCC5</smiles> is LSM-19637. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>COC(=O)CC(=O)C(=O)O</smiles> is a dicarboxylic acid monoester comprising succinic acid having an oxo group at the 2-position and the methyl ester at the 4-position. It derives from an oxaloacetic acid. It is a conjugate acid of an oxaloacetate 4-methyl ester.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])C(=O)[O-])N</smiles> is an anthranilate obtained by removal of a proton from the carboxylic acid group of 5-nitroanthranilic acid. It is a conjugate base of a 5-nitroanthranilic acid.


The molecule <smiles>CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2CCCN)C.C(=C\C(=O)O)\C(=O)O</smiles> <smiles>CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2CCCN)C.C(=C\C(=O)O)\C(=O)O</smiles> is eR 27319 maleate is a selective inhibitor of Syk kinase. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> <smiles>C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN(C[C@H]1[C@@H]([C@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC</smiles> <smiles>CN(C[C@H]1[C@@H]([C@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCOC1=CC=C(O1)C2=CC=C(O2)OCCCC</smiles> is a ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of furans, a ring assembly and an ether.


The molecule <smiles>C1(=CNC2=C1C=CC(=C2)Cl)C[C@@H](C(=O)[O-])[NH3+]</smiles> <smiles>C1(=CNC2=C1C=CC(=C2)Cl)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-L-tryptophan; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of ent-kaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an ent-kaur-16-en-19-oic acid.


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-13374. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CNC(=C1)CC2=CC=C(N2)CC3=CC=C(N3)CC4=CC=CN4</smiles> is a linear tetrapyrrole fundamental parent that consists of four pyrrole units connected via methylene linkages between positions 2 and 5. It is a tetrapyrrole fundamental parent and a member of bilanes.


The molecule <smiles>C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\\N)N)N)/N)Cl.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O</smiles> is an organochlorine compound and a D-gluconate adduct. It has a role as an antibacterial agent. It derives from a chlorhexidine.


The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@]2(CC[C@@H]3[C@H](CC[C@]3([C@@H]2CC1)C)C(=C)C)C)/C</smiles> is a tricyclic sesterterpene with formula C25H40 that is obtained from Aspergillus stellatus. It has a role as a fungal metabolite. It is a carbotricyclic compound, a sesterterpene and a polycyclic olefin.


The molecule <smiles>C(CCC[C@H](CC(=O)O)O)CCCO</smiles> is a dihydroxy monocarboxylic acid that is 10-hydroxydecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 10-hydroxycapric acid.


The molecule <smiles>CC(C)C1=CC=CC=C1OC(=O)NC</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid and a 2-isopropylphenol.


The molecule <smiles>N1C(N(C(=C1)CN)[C@@H]2CC3=C(C(=CC(=C3)F)F)CC2)=S</smiles> <smiles>N1C(N(C(=C1)CN)[C@@H]2CC3=C(C(=CC(=C3)F)F)CC2)=S</smiles> is A member of the class of 1,3-dihydroimidazole-2-thiones that is 1,3-dihydro-2H-imidazole-2-thione in which one of the nitrogens is substituted by a 5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl group while the carbon adjacent to it is substituted by an aminomethyl group (the S enantiomer). It is a potent and selective inhibitor of both bovine and human dopamine beta-hydroxylase, an enzyme that catalyzes the conversion of dopamine to norepinephrine. It has the role of EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor . It is also related to or classified as 1,3-dihydroimidazole-2-thiones  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as tetralins , primary amino compound .


The molecule <smiles>C1=CC(=CN=C1)OS(=O)(=O)O</smiles> is a member of the class of pyridines that is 3-hydroxypyridine in which the hydroxy hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of pyridines. It derives from a 3-pyridinol. It is a conjugate acid of a 3-hydroxypyridine sulfate(1-).


The molecule <smiles>CCCCC1=NN(C(=N1)CCCC)CC2=CN=C(C=C2)C3=CC=CC=C3C4=NNN=N4</smiles> is a member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(tetrazol-5-yl)phenyl and (3,5-dibutyl-1,2,4-triazol-1-yl)methyl groups, respectively. It is a nonpeptide antagonist of angiotensin II, type 1 (AT1) receptors, used for the treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, a member of pyridines, a member of triazoles and a member of benzenes.


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of (-)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively in a beta-configuration.. Procyanidin B1 can be found in Cinnamomum verum (Ceylon cinnamon, in the rind, bark or cortex), in Uncaria guianensis (cat's claw, in the root), and in Vitis vinifera (common grape vine, in the leaf) or in peach. It has a role as a metabolite, an EC 3.4.21.5 (thrombin) inhibitor and an anti-inflammatory agent. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Apigenin 7-(6''-malonylneohesperidoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])O)[C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is a carbohydrate acid anion obtained by deprotonation of the carboxy and phospho groups of 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate.


The molecule <smiles>C(C#N)C(=O)O</smiles> is a monocarboxylic acid that consists of acetic acid bearing a cyano substituent. It derives from an acetic acid.


The molecule <smiles>C1(=CNC2=C1C=C(C=C2)Cl)C[C@@H](C(=O)[O-])[NH3+]</smiles> <smiles>C1(=CNC2=C1C=C(C=C2)Cl)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 5-chloro-L-tryptophan. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>O1[C@]23[C@@]([C@@H](OC(=O)C)C[C@]([C@]4([C@@]1(C[C@H](OC(=O)C)C([C@@H]4CC(OC)=O)(C)C)[H])C)(C2=C)[H])([C@H](OC(=O)[C@H]3O)C=5C=COC5)C</smiles> <smiles>O1[C@]23[C@@]([C@@H](OC(=O)C)C[C@]([C@]4([C@@]1(C[C@H](OC(=O)C)C([C@@H]4CC(OC)=O)(C)C)[H])C)(C2=C)[H])([C@H](OC(=O)[C@H]3O)C=5C=COC5)C</smiles> is Sandoricin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCC1=C(/C(=C/C2=C(C(=C(N2)CC3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)O)CCC(=O)O)C)/NC1=O)C</smiles> is a biladiene that is a homologue of bilirubin IXalpha (vinyl groups reduced to ethyl), a natural product of heme catabolism and the primary pigment of bile acid.


The molecule <smiles>C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F.Cl</smiles> is a hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has a role as a calcimimetic and a P450 inhibitor. It derives from a cinacalcet.


The molecule <smiles>O=C1NC(=O)N(C=C1C=CBr)C2OC(CO)C(O)C2</smiles> <smiles>O=C1NC(=O)N(C=C1C=CBr)C2OC(CO)C(O)C2</smiles> is A pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 of the uracil ring is substituted by a 2-bromoethenyl group. It is an antiviral drug used for the treatment of herpes zoster (shingles). It has the role of chemosensitiser . It has the role of antiviral drug . It has the role of apoptosis inducer .  It is also related to or classified as organobromine compound  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3CC(O)C(OC3C=C(O)C2)C4=CC(OC5OC(C(O)C(O)C5O)CO)=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3CC(O)C(OC3C=C(O)C2)C4=CC(OC5OC(C(O)C(O)C5O)CO)=C(O)C=C4)CO</smiles> is Catechin 3',5-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC(=C(C=C1)C(=O)O)O</smiles> is a monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. It derives from a salicylic acid.


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)C</smiles> is Calendoflavobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)CSC1=[N+](C=CN1C)C.[Cl-]</smiles> is an organic chloride salt in which the cationic component is 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It contains a 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O</smiles> is A polypeptide that contains a linear sequence of 31 amino acids joined together by peptide linkages. It is an agonist of glucagon-like peptide-1 receptors (GLP-1 AR) and used for the treatment of type 2 diabetes. It has the role of hypoglycemic agent . It has the role of appetite depressant . It has the role of neuroprotective agent . It has the role of glucagon-like peptide-1 receptor agonist . It has the role of anti-obesity agent . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC4(CC5=CC=C(C=C5)O)C(OO4)=O</smiles> <smiles>C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC4(CC5=CC=C(C=C5)O)C(OO4)=O</smiles> is A member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Oplophorus luciferin. It has the role of oxidized luciferins . Its functional parent is Oplophorus luciferin . It is also related to or classified as organic peroxide , polyphenol , aromatic amine , oxacycle , pyrazines , secondary amino compound .


The molecule <smiles>[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is D-glycero-D-manno-heptose 1-phosphate. It has the role of Escherichia coli metabolite . It is a conjugate acid of D-glycero-D-manno-heptose 1-phosphate(2-) . It is also related to or classified as aldoheptose phosphate .


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\\CCCC(=O)[O-])O</smiles> is a hepoxilin A3 anion that is the conjugate base of (8S)-hepoxilin A3, obtained by deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of an (8S)-hepoxilin A3.


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@H]1C)C)OC)C</smiles> is (5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyisoflavone that is biochanin A attached to a beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has a role as a phytoestrogen and a plant metabolite. It is a hydroxyisoflavone, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a biochanin A. It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside(1-).


The molecule <smiles>Cn1cnc2c(N)ncnc12</smiles> <smiles>Cn1cnc2c(N)ncnc12</smiles> is adenine substituted with a methyl group at position N-9. It has the role of metabolite . It is also related to or classified as methyladenine .


The molecule <smiles>Cl[Co--](Cl)(Cl)Cl</smiles> <smiles>Cl[Co--](Cl)(Cl)Cl</smiles> is tetrachlorocobaltate(2-). It is also related to or classified as cobalt coordination entity , perchlorometallate anion .


The molecule <smiles>C1CCC(C1)CN2[C@H]([C@@H]([C@@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4</smiles> <smiles>C1CCC(C1)CN2[C@H]([C@@H]([C@@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4</smiles> is N-[[(2R,3S,4R)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O</smiles> is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18R stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a nonclassic icosanoid, a long-chain fatty acid, a resolvin, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E1(1-).


The molecule <smiles>Nc1ccc(cc1)\N=C1/C=C(N)\C(\C=C/1N)=N\c1ccc(N)cc1</smiles> <smiles>Nc1ccc(cc1)\N=C1/C=C(N)\C(\C=C/1N)=N\c1ccc(N)cc1</smiles> is A quinone imine having amino substituents in the 2- and 5-positions and 4-aminophenyl substituents on both of the imine nitrogens. It is a trimer formed from 1,4-phenylenediamine. It has the role of mutagen . It has the role of allergen . Its functional parent is 1,4-phenylenediamine . It is also related to or classified as quinone imine .


The molecule <smiles>C1(=CC=C(C=C1)O)C2=CN3C(C(N=C3C(=N2)CC=4C=CC=CC4)(CC5=CC=C(C=C5)O)OO)=O</smiles> <smiles>C1(=CC=C(C=C1)O)C2=CN3C(C(N=C3C(=N2)CC=4C=CC=CC4)(CC5=CC=C(C=C5)O)OO)=O</smiles> is A member of the class of oxidized luciferins that is obtained via formal hydroperoxidation at position 2 of Oplophorus luciferin. It has the role of oxidized luciferins . It has the role of marine metabolite . Its functional parent is Oplophorus luciferin .  It is also related to or classified as peroxol  . It is also related to or classified as imidazopyrazine  . It is also related to or classified as polyphenol .


The molecule <smiles>COCC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> <smiles>COCC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 10. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(5S,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1COCCN1CCNC2=CC3=C(C=C2)ON=C3C4=CC(=C(C=C4O)O)Cl</smiles> is a member of the class of 1,2-benzoxazoles carrying 2,4-dihydroxy-4-chlorophenyl and (2-morpholin-4-ylethyl)amino substituents at positions 3 and 5 respectively. It has a role as a Hsp90 inhibitor. It is a member of 1,2-benzoxazoles, a member of morpholines, a member of resorcinols, a member of monochlorobenzenes, a tertiary amino compound, a secondary amino compound and an aromatic amine.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O</smiles> is a branched trisaccharide that is beta-D-Galp-(1->3)-beta-D-Glcp in which the hydroxy group at position 4 of the gluocopyranose moiety has been converted to the corresponding beta-D-glucopyranoside. It is a trisaccharide, a beta-D-galactoside and a beta-D-glucoside. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)O)O</smiles> is a HETrE that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroxy group is located at the 12(S)-posiiton. It has a role as a human xenobiotic metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HETrE(1-).


The molecule <smiles>Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1</smiles> <smiles>Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1</smiles> is an organic cation that is the conjugate base of (S)-norcoclaurine: major species at pH 7.3. It is a conjugate acid of (S)-norcoclaurine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 19 and 20. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.


The molecule <smiles>CCS(=O)(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO</smiles> <smiles>CCS(=O)(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO</smiles> is (2S,3S,4R)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E,19E)-docosahexaenoyl. It has a role as a rat metabolite and a mouse metabolite.


The molecule <smiles>CCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> <smiles>CCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CC1(N)P(=O)(O)O</smiles> is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-aminocyclopropyl group. It derives from a phosphonic acid. It is a conjugate acid of a 1-aminocyclopropylphosphonate(1-).


The molecule <smiles>C1=C(C=C(OC1=O)CC(=O)CCCCCCCCCCCCCCO)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 16-hydroxy-2-oxohexadecyl group. It is a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one and a primary alcohol.


The molecule <smiles>[H]C(=O)C\C=C/CCCCCCCC(O)=O</smiles> <smiles>[H]C(=O)C\C=C/CCCCCCCC(O)=O</smiles> is A C12, omega-oxo fatty acid with a double bond at position 9; found in soybean, a metabolite of both linolenic and linoleic acids. Its functional parent is cis-9-dodecenoic acid . It is also related to or classified as aldehyde  . It is also related to or classified as oxo fatty acid .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> is N-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a nonadecanoyl-CoA.


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)OC[C@H]1C)C)OC)C</smiles> is 1-(2-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O</smiles> is an erythromycin cation that is the conjugate acid of erythromycin A, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of an erythromycin A.


The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2NC(=O)NC3=O)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of xanthosine 5'-triphosphate and ethanol. It derives from an ethanol and a XTP.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a monosaccharide derivative that is alizarin substituted by a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It is a beta-D-glucoside, a monosaccharide derivative and a monohydroxyanthraquinone. It derives from an alizarin.


The molecule <smiles>O=C(O)/C=C/C=C1C=C[C@H]2[C@@]13O[C@@H]3[C@@H](CCCCCC)CN2</smiles> <smiles>O=C(O)/C=C/C=C1C=C[C@H]2[C@@]13O[C@@H]3[C@@H](CCCCCC)CN2</smiles> is Camporidine A.  It is also related to or classified as epoxide  . It is also related to or classified as piperidines .


The molecule <smiles>[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)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)O)O</smiles> <smiles>[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)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)O)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol . It is also related to or classified as glycoside  .


The molecule <smiles>N#CSSC#N</smiles> <smiles>N#CSSC#N</smiles> is thiocyanogen. It is also related to or classified as organic disulfide  . It is also related to or classified as pseudohalogen  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate.


The molecule <smiles>CC(=O)OC1=C(C=C(C=C1OC)C(=O)O)OC</smiles> is a phenyl acetate obtained by the formal condensation of hydroxy group of syringic acid with acetic acid. It is a dimethoxybenzene, a member of benzoic acids and a member of phenyl acetates. It derives from a syringic acid.


The molecule <smiles>O1OC(CC1C2OOC(C2)/C=C/C=C/CCCCC)C(OO)CCCC(OC)=O</smiles> <smiles>O1OC(CC1C2OOC(C2)/C=C/C=C/CCCCC)C(OO)CCCC(OC)=O</smiles> is methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C1=C(C=C(C(=C1I)[O-])I)CC(C(=O)[O-])O</smiles> is the conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3. It derives from a lactate. It is a conjugate base of a 3-(4-hydroxy-3,5-diiodophenyl)lactic acid.


The molecule <smiles>C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(O)=O)(=O)=O)=O)Cl</smiles> <smiles>C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(O)=O)(=O)=O)=O)Cl</smiles> is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2-carboxyphenyl)sulfonyl group, while the other has been substituted by a 4-chloro-6-methoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide .      It is also related to or classified as N-sulfonylurea  . It is also related to or classified as benzoic acids , aromatic ether , organochlorine pesticide , pyrimidines , sulfamoylbenzoate .


The molecule <smiles>[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)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)O</smiles> <smiles>[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)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol . It is also related to or classified as glycoside  .


The molecule <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO)F</smiles> <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO)F</smiles> is (2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1[O-])O</smiles> is a phenolate anion obtained by deprotonation of the 2-hydroxy group of norsolorinic acid anthrone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a norsolorinic acid anthrone.


The molecule <smiles>NC(=[NH2+])NCCCC[NH2+]CCC[NH3+]</smiles> <smiles>NC(=[NH2+])NCCCC[NH2+]CCC[NH3+]</smiles> is A guanidinium ion obtained by protonation of the guanidino as well as the primary and secondary amino functions of N(1)-aminopropylagmatine; major species at pH 7.3. It is a conjugate acid of N(1)-aminoaminopropylagmatine . It is also related to or classified as guanidinium ion  .


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC([C@H](CC1)O)=O)C)C)CC(C)C</smiles> <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC([C@H](CC1)O)=O)C)C)CC(C)C</smiles> is Amiaspochalasin H. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-proline.


The molecule <smiles>C(=O)(NC=1N(N=C(C1)C(C)(C)C)C)NC2=CC=C(C=C2)Cl</smiles> <smiles>C(=O)(NC=1N(N=C(C1)C(C)(C)C)C)NC2=CC=C(C=C2)Cl</smiles> is A member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as phenylureas , pyrazoles , monochlorobenzenes .


The molecule <smiles>[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)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)NC(=O)C</smiles> <smiles>[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)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)NC(=O)C</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol . It is also related to or classified as glycoside  .


The molecule <smiles>CCOC(=O)N1CCN(CC1)C(=O)CCCCCN2C(=O)C3=C(C=CS3)NC2=S</smiles> <smiles>CCOC(=O)N1CCN(CC1)C(=O)CCCCCN2C(=O)C3=C(C=CS3)NC2=S</smiles> is 4-[1-oxo-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexyl]-1-piperazinecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O</smiles> is the reduced 1,5-dihydro form of flavin mononucleotide. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a FMNH2(2-) and a FMNH2(3-).


The molecule <smiles>C(CCCCCCCCCCC(=O)O)CCCCCCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid obtained by monohydroxylation of the terminal methyl group of docosanoic acid. It has a role as a metabolite. It derives from a docosanoic acid. It is a conjugate acid of a 22-hydroxydocosanoate.


The molecule <smiles>O1[C@@H](OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]1CO</smiles> <smiles>O1[C@@H](OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]1CO</smiles> is Taxifolin 3-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1CCl)[N+](=O)[O-]</smiles> is a C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group. It has a role as a mutagen. It is a C-nitro compound and a member of benzyl chlorides.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 13-hydroxytridecanoic 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 13-hydroxytridecanoic acid. It is a conjugate acid of an oscr#22(1-).


The molecule <smiles>[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)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)NC(C)=O)O</smiles> <smiles>[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)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)NC(C)=O)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol . It is also related to or classified as glycoside  .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA.


The molecule <smiles>C(CCNC(=O)C)[C@@H](C([O-])=O)NC(=O)C</smiles> <smiles>C(CCNC(=O)C)[C@@H](C([O-])=O)NC(=O)C</smiles> is A monocarboxylic acid anion that is the conjugate base of bisorcic, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC=C(C(=C1)C2=NC(=CNC3=CC=CC=N3)C(=O)O2)Br</smiles> <smiles>C1=CC=C(C(=C1)C2=NC(=CNC3=CC=CC=N3)C(=O)O2)Br</smiles> is 2-(2-bromophenyl)-4-[(2-pyridinylamino)methylidene]-5-oxazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@@H]([C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O)O</smiles> is a galactonate that is the conjugate base of L-galactonic acid. It has a role as a human metabolite. It is a conjugate base of a L-galactonic acid. It is an enantiomer of a D-galactonate.


The molecule <smiles>CN([C@H](CC1=CC=CC=C1)C(=O)N[C@@H]2CCCCNC2=O)C(=O)CCCCCCCC=C</smiles> is a lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a dec-9-enoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of caprolactams and a lipopeptide. It derives from a dec-9-enoic acid.


The molecule <smiles>[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)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCCC=C)NC(=O)C</smiles> <smiles>[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)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCCC=C)NC(=O)C</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol . It is also related to or classified as glycoside  .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)O</smiles> is an HODE (hydroxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroxy group is at position 13 (with S-configuration). It has a role as a mouse metabolite, a human xenobiotic metabolite and an antineoplastic agent. It is a conjugate acid of a 13(S)-HODE(1-).


The molecule <smiles>C[C@@H]([C@]12CCC[NH+]3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-minovincinine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a (+)-minovincinine. It is an enantiomer of a (-)-minovincinine(1+).


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA.


The molecule <smiles>C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)[O-]</smiles> is the conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxyglycyrrhetinic acid.


The molecule <smiles>CCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O</smiles> is a branched glycoside consiting of propyl alpha-L-rhamnoside having alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues at the 2- and 2-positions respectively. It is a glycoside and a trisaccharide derivative.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCN</smiles> is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an aminoalkylindole, an indole alkaloid, an aralkylamino compound and a member of tryptamines. It is a conjugate base of a tryptaminium.


The molecule <smiles>CC(C)C(=O)C1(CC(CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)O</smiles> is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic hemiketal and a tirucallane triterpenoid.


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])(O)[C@@H](CO)O)C)O)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])(O)[C@@H](CO)O)C)O)[H])[H]</smiles> is A 17alpha-hydroxy-C21-steroid that is cortisol in which the 20-oxo group has been reduced to a hydroxy group. It is a metabolite of cortisol identified in the urine of horses and humans, and its urinary excretion is increased in obesity. It has the role of mammalian metabolite . It has the role of human urinary metabolite . Its functional parent is cortisol . It is also related to or classified as 17alpha-hydroxy-C21-steroid  .  It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 21-hydroxy steroid , 20-hydroxy steroid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-cyclohexyl-3-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC</smiles> is an alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4,5-trimethoxycinnamic acid with methanol. It is a member of methoxybenzenes and an alkyl cinnamate.


The molecule <smiles>[H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1)C1=CC=C(O)C=C1</smiles> <smiles>[H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1)C1=CC=C(O)C=C1</smiles> is an organic heterotricyclic compound that is 1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene substituted by 4-hydroxyphenyl and hydroxy groups at positions 4 and 8, respectively (the 3aS,4R,9bR-stereoisomer). It is an estrogen receptor beta agonist and exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of estrogen receptor agonist . It has the role of apoptosis inducer . It is also related to or classified as diol  .  It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)O)OC</smiles> is a member of the class of acetamides that is paracetamol sulfate substituted by a methoxy group at position 3. It has a role as a drug metabolite. It is an aryl sulfate, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol sulfate. It is a conjugate acid of a 2-methoxyacetaminophen sulfate(1-).


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.


The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is decaanion of 1D-myo-inositol 1,2,3,4,5-pentakisphosphate arising from global deprotonation of the phosphate groups. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O</smiles> is an organosulfate oxoanion that is the conjugate base of 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose, arising from deprotonation of the sulfate OH group It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose.


The molecule <smiles>C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)[O-])O)O)[NH3+])[NH3+])O</smiles> is an organic cation that is the conjugate acid of legionaminic acid obtained by protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a legionaminic acid.


The molecule <smiles>[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)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)O)O</smiles> <smiles>[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)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)O)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol . It is also related to or classified as glycoside  .


The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]2N1C(=O)CC5CC5)CO</smiles> <smiles>COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]2N1C(=O)CC5CC5)CO</smiles> is (2S,3S,3aR,9bR)-1-(2-cyclopropyl-1-oxoethyl)-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C1[C@H]([C@H](CSS1)O)O</smiles> is the cyclic form of dithioerythritol. It is an organic disulfide and a member of dithianes. It derives from a hydride of a 1,2-dithiane.


The molecule <smiles>C1=NC(=C(N1)C[C@@H](C(=O)[O-])[NH3+])S(=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion formed from S-(5-histidyl)cysteine sulfoxide by transfer of protons from the two carboxy to the two amino grousp; major species at pH 7.3. It derives from a L-histidine zwitterion and a L-cysteine zwitterion. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide.


The molecule <smiles>CCN(C1CCOCC1)C2=CC(=CC(=C2C)/C(=N/CC=3C(C)=CC(C)=NC3O)/O)C4=CC=C(C=C4)CN5CCOCC5</smiles> <smiles>CCN(C1CCOCC1)C2=CC(=CC(=C2C)/C(=N/CC=3C(C)=CC(C)=NC3O)/O)C4=CC=C(C=C4)CN5CCOCC5</smiles> is tazemetostat is a methyltransferase inhibitor used to treat metastatic or locally advanced epithelioid sarcoma not eligible for complete resection. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> is (8R,9R,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> is LSM-40190. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(CC(C(=O)[O-])[NH3+])C(C[NH3+])O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of 5-hydroxylysine. It is a conjugate acid of a 5-hydroxylysine.


The molecule <smiles>[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)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)O</smiles> <smiles>[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)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol . It is also related to or classified as glycoside  .


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 (3R,9S,10S)-16-(dimethylamino)-12-[(2R)-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>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6)O)OC(=O)C</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 2, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 1. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity It has a role as a metabolite and an antitubercular agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a bridged compound, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.


The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an ionic phospholipid that is the conjugate base of 1-archaetidyl-D-myo-inositol, obtained by deprotonation of the phosphate OH group. It is a conjugate base of a 1-archaetidyl-D-myo-inositol.


The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2OC)C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2OC)C3=CC(OC)=C(OC)C=C3</smiles> is 3',4',5,7,8-Pentamethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC/C=C/C(=O)C</smiles> is an enone that is (E)-3-nonene in which the two methylene hydrogens at position 2 have been replaced by an oxo group. It has a role as an EC 2.5.1.18 (glutathione transferase) inhibitor and a fumigant.


The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=CC=CC=C2</smiles> is the simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups. It has a role as a photosensitizing agent and a plant metabolite.


The molecule <smiles>[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)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)NC(=O)C</smiles> <smiles>[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)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)NC(=O)C</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol . It is also related to or classified as glycoside  .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CN=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CN=C3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C(C[NH+](CC(=O)[O-])CC(=O)[O-])NCC(=O)[O-]</smiles> is a tricarboxylic acid anion obtained by removal of two protons from ethylenediaminetriacetic acid. It is a conjugate base of an ethylenediaminetriacetic acid.


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has the role of anti-inflammatory drug . It has the role of anti-arrhythmia drug . It has the role of anti-asthmatic drug . It has the role of prodrug . Its functional parent is beclomethasone .  It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as propanoate ester  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  .   It is also related to or classified as enone  . It is also related to or classified as glucocorticoid , 20-oxo steroid , steroid ester , chlorinated steroid , corticosteroid .


The molecule <smiles>CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=C4F)O</smiles> <smiles>CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=C4F)O</smiles> is 2-[(3R,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O</smiles> is semisynthetic derivative of erythromycin A. It has a role as an antibacterial drug. It is an erythromycin derivative, a macrolide and a semisynthetic derivative. It derives from an erythromycin A.


The molecule <smiles>COc1ccc(Br)cc1</smiles> <smiles>COc1ccc(Br)cc1</smiles> is A monomethoxybenzene carrying a bromo substituent at position 4.  It is also related to or classified as organobromine compound  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>[H][C@@]1(CCCNC1)C1=CC=C(C=C1)N1C=C2C=CC=C(C(N)=O)C2=N1</smiles> <smiles>[H][C@@]1(CCCNC1)C1=CC=C(C=C1)N1C=C2C=CC=C(C(N)=O)C2=N1</smiles> is A 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide that has R-configuration. It is a potent PARP1 inhibitor with IC50 of 2.4 nM. It has the role of antineoplastic agent . It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It is also related to or classified as 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylglucose that is beta-D-glucose in which the hydroxy group at position 3 has been converted to the corresponding beta-D-galactopyranoside. It is a glycosylglucose and a beta-D-galactoside. It derives from a beta-D-glucose.


The molecule <smiles>C1=CC(=C(C=C1O)CO)O</smiles> is an aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5. It has a role as an antioxidant, an antineoplastic agent, an apoptosis inhibitor and a fungal metabolite. It is an aromatic primary alcohol and a member of phenols. It derives from a benzyl alcohol and a hydroquinone.


The molecule <smiles>[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)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)NC(C)=O)O</smiles> <smiles>[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)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)NC(C)=O)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol . It is also related to or classified as glycoside  .


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C</smiles> is a tetracyclic triterpenoid sapogenin (isolated from ginseng and notoginseng) that is that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions and in which a double bond has been introduced at the 24-25 position. It has a role as a metabolite. It is a tetracyclic triterpenoid, a sapogenin, a 3beta-hydroxy steroid, a 12beta-hydroxy steroid, a 6alpha-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.


The molecule <smiles>O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O</smiles> <smiles>O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O</smiles> is A beta-D-glucosiduronic acid that is trans-3-hydroxycotinine in which the hydroxy hydrogen is replaced by a beta-D-glucuronyl residue. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is trans-3-hydroxycotinine . It is a conjugate acid of trans-3-hydroxycotinine beta-D-glucuronide(1-) .   It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as beta-D-glucosiduronic acid , pyridines .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[Si](C)(C)N1C=CN=C1</smiles> is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a trimethylsilyl group. N-trimethylsilylimidazole is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a member of imidazoles and a N-silyl compound.


The molecule <smiles>S(CCNC(=O)CCNC(=O)[C@H](O)C(COP(=O)([O-])[O-])(C)C)(=O)(=O)[O-]</smiles> <smiles>S(CCNC(=O)CCNC(=O)[C@H](O)C(COP(=O)([O-])[O-])(C)C)(=O)(=O)[O-]</smiles> is (R)-4'-phosphopantetheine sulfonate(3-). Its functional parent is D-pantetheine 4'-phosphate(2-) . It is also related to or classified as sulfur oxoanion , organophosphate oxoanion .


The molecule <smiles>COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NO[C@]4(C3)C=C(C(=O)[C@@H]([C@H]4O)Br)Br)C=C1Br)O)Br</smiles> is an alklaoid obtained from the marine sponge Aplysinella. It has a role as an antineoplastic agent and a marine metabolite. It is a spiro compound, an alpha-bromoketone, an alkaloid, a secondary alcohol, an ether, a methylium and a monocarboxylic acid amide. It derives from a N-substituted putrescine.


The molecule <smiles>C(CCC/C=C\\CC1C(O1)CCCCCO)CCCC(=O)O</smiles> is an octadecanoid that is 12,13-epoxy-(9Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an omega-hydroxy fatty acid, an epoxy fatty acid and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoate.


The molecule <smiles>[C@]12(CC=C3[C@@]([C@]1(C[C@H]([C@]4([C@@]2(CC[C@]4(C(=O)C)O)O)C)OC(=O)/C=C(\C)/C(C)C)[H])(CC[C@@H](C3)O[C@@H]5O[C@@H]([C@@H](O[C@H]6C[C@H](OC)[C@@H]([C@H](O6)C)O[C@@H]7O[C@@H]([C@H]([C@@H](C7)OC)O)C)[C@H](C5)OC)C)C)O</smiles> <smiles>[C@]12(CC=C3[C@@]([C@]1(C[C@H]([C@]4([C@@]2(CC[C@]4(C(=O)C)O)O)C)OC(=O)/C=C(\C)/C(C)C)[H])(CC[C@@H](C3)O[C@@H]5O[C@@H]([C@@H](O[C@H]6C[C@H](OC)[C@@H]([C@H](O6)C)O[C@@H]7O[C@@H]([C@H]([C@@H](C7)OC)O)C)[C@H](C5)OC)C)C)O</smiles> is A steroid saponin that is 17alpha-pregnenolone which is substituted by hydroxy groups at positions 8, 12beta, 14beta and 17beta, in which the 14beta-hydrocy group has been acylated by formal condensation with the carboxy group of (2E)-3,4-dimethylpent-2-enoic acid, and in which the hydroxy group at position 3 has been glycosylated with 2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranos. A C-21 steroidal glycoside, it is the essential active ingredient of the traditional Chinese medicine Qingyangshen, isolated from Cynanchum otophyllum and used to treat epilepsy and rheumatic pain. It has the role of anticonvulsant . It has the role of plant metabolite .  It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 8-hydroxy steroid , 14beta-hydroxy steroid , steroid saponin , trisaccharide derivative .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC1(CCN(CC1)CCCN2C3=C(C4=C2C=CC=C4)C=CC=C3)C5=C(OC)C=CC=C5.Cl</smiles> <smiles>OC1(CCN(CC1)CCCN2C3=C(C4=C2C=CC=C4)C=CC=C3)C5=C(OC)C=CC=C5.Cl</smiles> is nNC 05-2090 hydrochloride is a GABA uptake inhibitor and inhibitor of the beta-GABA transporter (BGT-1). It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that consists of quercetin substituted by a alpha-L-rhamnopyranosyl(1->6)-beta-D-galactopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a disaccharide derivative and a quercetin O-glycoside.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C=CC(=C1C)OC)C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is an O,2,3-trimethyltyrosine, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a D-O,2,3-trimethyltyrosine.


The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c2cc(Br)ccc12)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cc1c[nH]c2cc(Br)ccc12)C([O-])=O</smiles> is the L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of L-6'-bromotryptophan. The major species at pH 7.3. It is also related to or classified as aromatic L-alpha-amino acid zwitterion  . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O</smiles> is the 6-O-phospho derivative of D-glucitol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an alditol 6-phosphate and a glucitol phosphate. It derives from a D-glucitol. It is a conjugate acid of a D-glucitol 6-phosphate(2-).


The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1OC1[C@H](OC)[C@](C)(O)CC2=C1C(O)=C1C(=O)C3=C(O)C=C(OC)C=C3C(=O)C1=C2</smiles> <smiles>CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1OC1[C@H](OC)[C@](C)(O)CC2=C1C(O)=C1C(=O)C3=C(O)C=C(OC)C=C3C(=O)C1=C2</smiles> is an anthracycline antibiotic that is steffimycin in which the carbonyl group that is adjacent to the carbon bearing both a hydroxy group and a methyl group has been reduced to the corresponding methylene group. An antitumour anthracycline first isolated from Streptomyces steffisburgensis. It has the role of intercalator . It has the role of antineoplastic agent . It has the role of EC 3.4.24.3 (microbial collagenase) inhibitor . It has the role of bacterial metabolite . Its functional parent is 2-O-methyl-alpha-L-rhamnose . It is also related to or classified as anthracycline antibiotic .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(=CC(OC)=C2)C=C(O)C4=C3OC(=CC4=O)C)COC5OC(C(O)C(O)C5O)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(=CC(OC)=C2)C=C(O)C4=C3OC(=CC4=O)C)COC5OC(C(O)C(O)C5O)CO</smiles> is Isorubrofusarin 10-gentiobioside. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexanoic acid. Its functional parent is 2-hydroxyhexanoic acid . It is a conjugate acid of 2-hydroxyhexanoyl-CoA(4-) . It is also related to or classified as hydroxy fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4C(=O)C5=NC=CN=C5)C(=O)OC)CO</smiles> <smiles>COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4C(=O)C5=NC=CN=C5)C(=O)OC)CO</smiles> is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1-[oxo(2-pyrazinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>CNC(=O)CSP(=O)(OC)OC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N-methyl-2-sulfanylacetamide.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6R,9R)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC([C@]12CCC[NH+]3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144371 (and Fig. S10). It is an indole alkaloid cation and an ammonium ion derivative. It is an enantiomer of a (-)-echitovenine(1+).


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(OC)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(OC)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Kaempferol 7,4'-dimethyl ether 3-(6''-(E)-p-coumarylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is 3-cyclohexyl-1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@H]([C@@H](C(=O)[O-])O)O)OP(=O)([O-])[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 4-O-phosphono-D-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-threonic acid.


The molecule <smiles>Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O</smiles> <smiles>Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O</smiles> is an oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. It has the role of bronchodilator agent . It has the role of vasodilator agent . It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It has the role of muscle relaxant . It is also related to or classified as oxopurine , propane-1,2-diols .


The molecule <smiles>CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].O.O.[Na+]</smiles> is a hydrate that is the dihydrate form of loxoprofen sodium. The parent acid, loxoprofen, is a prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antipyretic. It contains a loxoprofen sodium.


The molecule <smiles>CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O</smiles> is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has a role as a plant metabolite and a food component.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybutanoic acid. Its functional parent is 2-hydroxybutyric acid . It is a conjugate acid of 2-hydroxybutanoyl-CoA(4-) . It is also related to or classified as hydroxy fatty acyl-CoA , short-chain fatty acyl-CoA .


The molecule <smiles>CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C(=C3S2)[N+](=O)[O-]</smiles> is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7 as well as a nitro group at position 4. The chloride salt is the histological dye 'methylene green'.


The molecule <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is pantetheine 4'-phosphate(2-) with D (R) configuration at the 2' position. The dianion formed from D-pantetheine 4'-phosphate by deprotonation of the phosphate group; major microspecies at pH 7.3. It has the role of prosthetic group . It is also related to or classified as pantetheine 4'-phosphate(2-)  .


The molecule <smiles>C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)C(F)(F)F)N)Cl)C(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, trifluoromethyl, and amino groups, respectively. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a member of (trifluoromethyl)benzenes and a nitrile.