The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO</smiles> is A trisaccharide consisting of D-galactose at the reducing end having an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 3-position. It is also related to or classified as trisaccharide .


The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C1(C=2C=NC=CC2)N(C)CCC1COC(=O)CCC(=O)NCC</smiles> <smiles>[H]C1(C=2C=NC=CC2)N(C)CCC1COC(=O)CCC(=O)NCC</smiles> is A [1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate that has (2S,3S)-configuration. It is also related to or classified as [1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=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 (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-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 (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA.


The molecule <smiles>C(C(O)=O)CCCCCCCCC/C=C\CC</smiles> <smiles>C(C(O)=O)CCCCCCCCC/C=C\CC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. Major species at pH 7.3. It is an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0) and an inositol phosphomannosylinositol-1-phosphodihydroceramide(2-).


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


The molecule <smiles>N[C@H](CCCC(O)=O)C(O)=O</smiles> <smiles>N[C@H](CCCC(O)=O)C(O)=O</smiles> is an optically active form of 2-aminoadipic acid having D-configuration. It has the role of metabolite . It is also related to or classified as 2-aminoadipic acid  .


The molecule <smiles>CC1=CC=C(O1)C2=CSC3=C2C(=O)N(C(=N3)C)N4C=CC=C4</smiles> <smiles>CC1=CC=C(O1)C2=CSC3=C2C(=O)N(C(=N3)C)N4C=CC=C4</smiles> is 2-methyl-5-(5-methyl-2-furanyl)-3-(1-pyrrolyl)-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O=C(OCC1CCN(C)C1C=2C=NC=CC2)CCC(=O)NCC</smiles> <smiles>O=C(OCC1CCN(C)C1C=2C=NC=CC2)CCC(=O)NCC</smiles> is an N-alkylpyrrolidine that is 1-methylpyrrolidine substituted by pyridin-3-yl and {[4-(ethylamino)-4-oxobutanoyl]oxy}methyl groups at positions 2 and 3, respectively. It is also related to or classified as secondary carboxamide  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pyridines , N-alkylpyrrolidine .


The molecule <smiles>C=C(C(=O)O)OC1=CC=CC(=C1)C(=O)O</smiles> is a dicarboxylic acid that is benzoic acid in which the hydrogen at position 3 is replaced by a (1-carboxyvinyl)oxy group. It is a member of benzoic acids, a dicarboxylic acid, an aromatic ether and an enol ether. It derives from an acrylic acid. It is a conjugate acid of a 3-[(1-carboxylatovinyl)oxy]benzoate(2-).


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid obtained by protonation of the amino group of sphinganine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a sphinganine.


The molecule <smiles>C(C(O)=O)CCCCCCCCC/C=C\C</smiles> <smiles>C(C(O)=O)CCCCCCCCC/C=C\C</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F</smiles> is a morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. It has a role as an antidepressant, an antiemetic, a peripheral nervous system drug, a neurokinin-1 receptor antagonist and a substance P receptor antagonist. It is a member of triazoles, a member of morpholines, a cyclic acetal and a member of (trifluoromethyl)benzenes.


The molecule <smiles>[18F]</smiles> <smiles>[18F]</smiles> is the radioactive isotope of fluorine with relative atomic mass 18.000938. The longest-lived fluorine radionuclide with half-life of 109.77 min. It is also related to or classified as fluorine atom  .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-beta-D-galactopyranose residue and a 2-acetamido-2-deoxy-D-galactopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is N-acetyl-D-galactosamine . Its functional parent is N-acetyl-beta-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylgalactose derivative .


The molecule <smiles>C[C@@H](C(=O)O)NC</smiles> is a methyl-L-alanine in which one of the the amino hydrogen of L-alanine is replaced by a methyl group. It is a tautomer of a N-methyl-L-alanine zwitterion.


The molecule <smiles>CC(C)(/C=N/O)SC</smiles> is the oxime resulting from the formal condensation of 2-methyl-2-(methylsulfanyl)propanal with hydroxylamine. Addition of the oxime group to methyl isocyanate forms the final step in the synthesis of the systemic insecticide aldicarb. It is an aliphatic aldoxime and a methyl sulfide.


The molecule <smiles>CCCCCC/C=C\CCCCC(O)=O</smiles> <smiles>CCCCCC/C=C\CCCCC(O)=O</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic 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 an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,7R)-7-hydroxyoct-2-enoic acid. It is a conjugate acid of an ascr#13(1-).


The molecule <smiles>COc1c(C)c(O)cc2C(=O)NCc12</smiles> <smiles>COc1c(C)c(O)cc2C(=O)NCc12</smiles> is A member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens). It has the role of mycotoxin .  It is also related to or classified as phenols  . It is also related to or classified as isoindoles .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>NC(CCCC([O-])=O)C([O-])=O</smiles> <smiles>NC(CCCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of 2-aminoadipic acid. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CC(C)/C=C/CCCCC(=O)OCC1=CC(=C(C=C1)O)OC</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of (6E)-8-methylnon-6-enoic acid with the benzylic hydroxy group of vanillyl alcohol. A non-pungent analogue of capsaicin with a similar biological profile. It has a role as a plant metabolite, a hypoglycemic agent, an anti-allergic agent, an antioxidant, an angiogenesis inhibitor, an anti-inflammatory agent and a capsaicin receptor agonist. It is a carboxylic ester, a monomethoxybenzene and a member of phenols. It derives from a vanillyl alcohol.


The molecule <smiles>CC(C)CNC(=O)/C=C/CCCCC1=CC2=C(C=C1)OCO2</smiles> is an enamide that is (2E)-N-isobutylhept-2-enamide which is substituted at position 7 by a 3,4-methylenedioxyphenyl group. A natural product found in Piper sarmentosum. It has a role as a metabolite, an apoptosis inducer and a plant metabolite. It is an alkaloid, a member of benzodioxoles, an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[O-])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate.


The molecule <smiles>C(C(O)=O)CC/C=C\C/C=C\CCCCCCCCCCC</smiles> <smiles>C(C(O)=O)CC/C=C\C/C=C\CCCCCCCCCCC</smiles> is an unsaturated fatty acid with 20 carbons and two double bonds (in the n-12 and n-15 position) detected in vernix caseosa. It is also related to or classified as organic molecular entity .


The molecule <smiles>CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4</smiles> is a triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position. It has a role as a sedative, an anxiolytic drug, an anticonvulsant and an antidepressant.


The molecule <smiles>ClC([C@H](O)CC1=CC2=C(NC(=C2/C=C/3\NC(=O)[C@H](C)NC3=O)C(C=C)(C)C)C=C1)(C)C</smiles> <smiles>ClC([C@H](O)CC1=CC2=C(NC(=C2/C=C/3\NC(=O)[C@H](C)NC3=O)C(C=C)(C)C)C=C1)(C)C</smiles> is Variecolorin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is zwitterionic form of L-serine phosphoethanolamine having anionic phosphate and carboxy groups and both amino groups protonated; major species at pH 7.3. It is a tautomer of a L-serine phosphoethanolamine.


The molecule <smiles>C(C(O)=O)CCCCC/C=C\CCCCC/C=C\CC</smiles> <smiles>C(C(O)=O)CCCCC/C=C\CCCCC/C=C\CC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1N2CN3CN1CN(C2)C3</smiles> is a polycyclic cage that is adamantane in which the carbon atoms at positions 1, 3, 5 and 7 are replaced by nitrogen atoms. It has a role as an antibacterial drug. It is a polycyclic cage, a polyazaalkane and a tetramine.


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=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside consisting of two alpha-D-galactopyranose residues joined by a (1->1) glycosidic bond.  It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as glycosyl glycoside .


The molecule <smiles>CC1=NC=C(N=C1)C(=O)NC2=NN=C(S2)SCC3=C(C=CC=C3Cl)Cl</smiles> <smiles>CC1=NC=C(N=C1)C(=O)NC2=NN=C(S2)SCC3=C(C=CC=C3Cl)Cl</smiles> is N-[5-[(2,6-dichlorophenyl)methylthio]-1,3,4-thiadiazol-2-yl]-5-methyl-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>[H]C1(C=2C=NC=CC2)N(C)CCC1COC(=O)CCC(=O)NCC</smiles> <smiles>[H]C1(C=2C=NC=CC2)N(C)CCC1COC(=O)CCC(=O)NCC</smiles> is A [1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate that has (2R,3R)-configuration. It is also related to or classified as [1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate  .


The molecule <smiles>O=C1O[C@@H](C(=O)N(CC(=O)NC2=C(C(NC3=C1C=CC=C3)=O)C=CC=C2)CC)CC4=CC=CC=C4</smiles> <smiles>O=C1O[C@@H](C(=O)N(CC(=O)NC2=C(C(NC3=C1C=CC=C3)=O)C=CC=C2)CC)CC4=CC=CC=C4</smiles> is Clavatustide A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a steroid glucosiduronic acid and a 4-hydroxy steroid. It derives from a 4-hydroxyestrone. It is a conjugate acid of a 4-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).


The molecule <smiles>C(C(O)=O)CCC/C=C\CCCCC/C=C\CC</smiles> <smiles>C(C(O)=O)CCC/C=C\CCCCC/C=C\CC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C[C@@H](C(=O)[O-])N)CC(=O)[O-]</smiles> is an oxo dicarboxylate. It derives from an adipate(2-). It is a conjugate base of a L-2-aminoadipate(1-) and a L-2-aminoadipic acid.


The molecule <smiles>CCCC(=O)CC([O-])=O</smiles> <smiles>CCCC(=O)CC([O-])=O</smiles> is 3-oxohexanoate. Its functional parent is hexanoate . It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>CCOC1=C(C=C(C(=C1)Br)C=C2C(=O)N(C(=S)N2CC(=O)OC)C)OC</smiles> <smiles>CCOC1=C(C=C(C(=C1)Br)C=C2C(=O)N(C(=S)N2CC(=O)OC)C)OC</smiles> is 2-[5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylidene-1-imidazolidinyl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC\C=C\CCCCCCCCCC(O)=O</smiles> <smiles>CC\C=C\CCCCCCCCCC(O)=O</smiles> is the trans-isomer of tetradec-11-enoic acid. It is also related to or classified as 11-tetradecenoic acid  .


The molecule <smiles>COC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a pentahydroxyflavanone that is (+)-taxifolin substituted by a methoxy group at position 6. It has a role as a plant metabolite. It is a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a pentahydroxyflavanone, a monomethoxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin.


The molecule <smiles>C(C(O)=O)CCCCCCC/C=C\C/C=C\CCCCCC</smiles> <smiles>C(C(O)=O)CCCCCCC/C=C\C/C=C\CCCCCC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)[C@H]1C(=O)NC(=C)C(=O)N1</smiles> is a 2,5-diketopiperazine where the substituents are methylidene and (S)-isopropyl at positions 3 and 6 respectively. It has a role as a metabolite.


The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O</smiles> <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O</smiles> is (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1CCC[C@H]1C2=CN=CC=C2</smiles> is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. It has a role as a phytogenic insecticide, a teratogenic agent, a neurotoxin, an anxiolytic drug, a nicotinic acetylcholine receptor agonist, a biomarker, an immunomodulator, a mitogen, a peripheral nervous system drug, a psychotropic drug, a plant metabolite and a xenobiotic. It is a conjugate base of a (S)-nicotinium(1+). It is an enantiomer of a (R)-nicotine.


The molecule <smiles>C(C(O)=O)CC/C=C\C/C=C\CCCCC/C=C\CC</smiles> <smiles>C(C(O)=O)CC/C=C\C/C=C\CCCCC/C=C\CC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC2=C(C(=C1)NS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N)NC=C2Cl</smiles> is a chloroindole that is 3-chloro-1H-indole substituted by a [(4-sulfamoylphenyl)sulfonyl]nitrilo group at position 7. It is a carbonic anhydrase inhbitor and a potential anti-cancer agent currently in clinical development. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor and an antineoplastic agent. It is a chloroindole, a sulfonamide and an organochlorine compound.


The molecule <smiles>CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of but-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(N)=NC=N6)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(=O)NC(=N9)N)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]</smiles> <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(N)=NC=N6)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(=O)NC(=N9)N)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as oligonucleotide  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1C(=NN(C1=O)C2=CC=CC=C2)NC(=O)C(F)(F)F</smiles> <smiles>C1C(=NN(C1=O)C2=CC=CC=C2)NC(=O)C(F)(F)F</smiles> is 2,2,2-trifluoro-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as trifluoroacetamide , pyrazoles .


The molecule <smiles>C[C@@H](N[C@@H](C)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](N[C@@H](C)C(O)=O)C(O)=O</smiles> is meso-2,2'-iminodipropanoic acid. It is a conjugate acid of meso-2,2'-iminodipropanoate . It is also related to or classified as 2,2'-iminodipropanoic acid  .


The molecule <smiles>CC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)C</smiles> is a sesquiterpene that is cyclohexene that is substituted at positions 1, 3, 4, and 4 by isopropyl, isopropenyl, methyl, and vinyl groups, respectively (the R,R stereoisomer). It has a role as an apoptosis inducer and a plant metabolite. It is a monocyclic hydrocarbon, a cyclic olefin and a sesquiterpene.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4(CCCCC4)O)O</smiles> is tetraanion of (1-hydroxycyclohexyl)acetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (1-hydroxycyclohexyl)acetyl-CoA.


The molecule <smiles>C=1C=C(C=CC1C(N[C@H](CCC(N[C@H](CCC(=O)O)C(N[C@@H](CCC(=O)O)C(N[C@H](CCC(=O)O)C(N[C@@H](CCC(=O)O)C(=O)O)=O)=O)=O)=O)C(=O)O)=O)N(C[C@H]2CNC3=C(C(NC(N)=N3)O)N2)C(=O)[H]</smiles> <smiles>C=1C=C(C=CC1C(N[C@H](CCC(N[C@H](CCC(=O)O)C(N[C@@H](CCC(=O)O)C(N[C@H](CCC(=O)O)C(N[C@@H](CCC(=O)O)C(=O)O)=O)=O)=O)=O)C(=O)O)=O)N(C[C@H]2CNC3=C(C(NC(N)=N3)O)N2)C(=O)[H]</smiles> is A tetrahydrofolyl glutamate consisting of a 10-formyltetrahydrofolyl group linked via an amide bond to a gamma-glutamyl chain of 5 residues. It is also related to or classified as organic molecular entity .


The molecule <smiles>CN(CCC[C@@H](C(=O)O)N)C(=N)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at N(5)-position. It is a non-proteinogenic L-alpha-amino acid, a member of guanidines and a L-arginine derivative.


The molecule <smiles>CC(=O)C=C</smiles> <smiles>CC(=O)C=C</smiles> is A methyl ketone that is  butan-2-one with an unsaturation at position 3. Its functional parent is butan-2-one . Its functional parent is but-1-ene . It is also related to or classified as enone  . It is also related to or classified as methyl ketone .


The molecule <smiles>C1(C2=CC=CC=C2O)=CC=CC(=C1O)O</smiles> <smiles>C1(C2=CC=CC=C2O)=CC=CC(=C1O)O</smiles> is biphenyl-2,2',3-triol. It has the role of mouse metabolite . It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as catechols  .


The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O</smiles> is a tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' respectively. It is a tetrahydroxyflavanone and a member of 3'-hydroxyflavanones.


The molecule <smiles>CN(C)CCC1=CC=CC=C1\N=N/C1=CC=C(O)C(O)=C1</smiles> <smiles>CN(C)CCC1=CC=CC=C1\N=N/C1=CC=C(O)C(O)=C1</smiles> is the cis isomer of azodopa. It is also related to or classified as azodopa  .


The molecule <smiles>CC[C@H]([C@H](C)C(=O)O)O</smiles> is a diketide with a pentanoic acid structure substituted at the alpha and beta positions by methyl and hydroxy groups respectively. It is a diketide, a 3-hydroxy monocarboxylic acid and a hydroxy fatty acid.


The molecule <smiles>[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccccc12</smiles> <smiles>[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccccc12</smiles> is 8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has the role of metabolite . It is also related to or classified as (8xi)-cinchonan-9-ol  . It is also related to or classified as cinchona alkaloid .


The molecule <smiles>[19F]</smiles> <smiles>[19F]</smiles> is the stable isotope of fluorine with relative atomic mass 18.998403 and nuclear spin (1)/2. It is also related to or classified as fluorine atom  .


The molecule <smiles>C[C@H](CCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (2E)-non-2-enoic acid in which the hydrogen at the 8 pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.


The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4C(=O)O)O)O)O)O)O)O)O)C(=O)O)O)O</smiles> is a tetraisaccharide in which four alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid and a tetrasaccharide.


The molecule <smiles>CN(C)CCC1=CC=CC=C1\N=N\C1=CC=C(O)C(O)=C1</smiles> <smiles>CN(C)CCC1=CC=CC=C1\N=N\C1=CC=C(O)C(O)=C1</smiles> is the trans isomer of azodopa. It is also related to or classified as azodopa  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O</smiles> is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 6'-sulfate; major species at pH 7.3. It derives from a chondroitin D-glucuronate anion. It is a conjugate base of a chondroitin 6'-sulfate.


The molecule <smiles>CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxybutanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>NCCC(=O)C1=CC=CC(O)=C1N</smiles> <smiles>NCCC(=O)C1=CC=CC(O)=C1N</smiles> is A hydroxykynurenamine that is kynurenamine carrying a hydroxy group at position 3. It is a metabolite of tryptophan that exhibits antiinflammatory and immunomodulatory properties. It has the role of immunomodulator . It has the role of anti-inflammatory agent . It has the role of human metabolite .  It is also related to or classified as phenols  . It is also related to or classified as hydroxykynurenamine .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)N</smiles> is a 12 amino acid oligopeptide fragment of apelin-13 lacking the terminal L-phenylalanine residue. It has a role as a human metabolite, a neuroprotective agent, a human blood serum metabolite and a biomarker. It is a conjugate base of an apelin-12(3+).


The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)C4CC4</smiles> <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)C4CC4</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with cyclopropanecarboxylic acid. It is a fentanyl analog associated with numerous overdose deaths. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  .  It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as cyclopropylcarboxamide  . It is also related to or classified as piperidines , tertiary amino compound .


The molecule <smiles>CC(C)(CC(=O)O)CC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is glutaric acid substituted by two methyl groups at the C-3 position. It has a role as a metabolite. It derives from a glutaric acid.


The molecule <smiles>C[NH2+]C[C@@H](C1=CC(=C(C=C1)O)O)O</smiles> is an organic cation that is the conjugate acid of (R)-adrenaline, obtained by protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-adrenaline.


The molecule <smiles>CCCCCC(O)CCC(O)CCCCCCCCC(O)=O</smiles> <smiles>CCCCCC(O)CCC(O)CCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is octadecanoic acid carrying two hydroxy substituents at positions 10 and 13. It is a conjugate acid of 10,13-dihydroxyoctadecanoate . It is also related to or classified as hydroxyoctadecanoic acid , dihydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCC(C=O)O</smiles> is a hydroxy fatty aldehyde that is hexadecanal in which one of the hydrogens at position 2 has been replaced by a hydroxy group. It has a role as a Saccharomyces cerevisiae metabolite. It is a hydroxy fatty aldehyde and a long-chain fatty aldehyde. It derives from a hexadecanal.


The molecule <smiles>CC(C)(C)NC(=S)NC(=O)C1=CC(=C(C=C1)OC)Br</smiles> <smiles>CC(C)(C)NC(=S)NC(=O)C1=CC(=C(C=C1)OC)Br</smiles> is 3-bromo-N-[(tert-butylamino)-sulfanylidenemethyl]-4-methoxybenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(O)C(C)C([O-])=O</smiles> <smiles>CC(O)C(C)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 2-methyl-3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is butyrate . It is also related to or classified as hydroxy fatty acid anion .


The molecule <smiles>C1CCC(CC1)NC(=O)N2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>C1CCC(CC1)NC(=O)N2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is (1R,5S)-7-[4-(4-cyanophenyl)phenyl]-N-cyclohexyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA(4-).


The molecule <smiles>OC(C(CCCCC)C=O)C1=CC=CC=C1</smiles> <smiles>OC(C(CCCCC)C=O)C1=CC=CC=C1</smiles> is this compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O</smiles> is a triterpenoid saponin that is asiatic acid attached to a a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a triterpenoid saponin. It derives from an asiatic acid. It derives from a hydride of an ursane.


The molecule <smiles>CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O</smiles> <smiles>CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O</smiles> is A hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenylpropyl group. It has the role of anticoagulant . It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>CCNC[C@H]1[C@H]([C@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3</smiles> <smiles>CCNC[C@H]1[C@H]([C@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3</smiles> is 1-[(2R,3R,4S)-2-(ethylaminomethyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)C2=CC=C(S2)Br</smiles> <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)C2=CC=C(S2)Br</smiles> is 2-[(4-methylphenyl)sulfonylamino]acetic acid [2-(5-bromo-2-thiophenyl)-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1</smiles> <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate (dATP), arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .


The molecule <smiles>COC1=C(C=CC(=C1)CCN)OS(=O)(=O)O</smiles> is an aryl sulfate that is 3-methoxytyramine in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a primary amino compound. It derives from a 3-methoxytyramine. It is a tautomer of a 3-methoxytyramine sulfate zwitterion.


The molecule <smiles>OC1NC(=O)NC1=O</smiles> <smiles>OC1NC(=O)NC1=O</smiles> is an imidazolidine-2,4-dione that is  hydantoin substituted by a hydroxy group at position 5. It has the role of animal metabolite . It has the role of marine metabolite . Its functional parent is hydantoin . It is also related to or classified as imidazolidine-2,4-dione , organic hydroxy compound .


The molecule <smiles>C1CN(CCC1CC(=O)N2CCC(CC2)C3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N</smiles> is a benzocycloheptapyridine that is benzo[5,6]cyclohepta[1,2-b]pyridine which is substituted at positions 3 and 10 by bromines, at position 8 by chlorine, and at position 11 by an N-acetylpiperidin-4-yl group in which one of the hydrogens of the acetyl moiety has been replaced by a 1-carbamoylpiperidin-4-yl group. It is a benzocycloheptapyridine, a N-acylpiperidine, a heteroarylpiperidine, an organochlorine compound, an organobromine compound and a member of ureas.


The molecule <smiles>CC1=C(C=CC(=C1)Br)OCC(=O)NNC(=O)C2=NC=CN=C2</smiles> <smiles>CC1=C(C=CC(=C1)Br)OCC(=O)NNC(=O)C2=NC=CN=C2</smiles> is N'-[2-(4-bromo-2-methylphenoxy)-1-oxoethyl]-2-pyrazinecarbohydrazide. It is also related to or classified as carbohydrazide  . It is also related to or classified as pyrazines .


The molecule <smiles>OC(=O)\C=C\C=C\c1ccc2OCOc2c1</smiles> <smiles>OC(=O)\C=C\C=C\c1ccc2OCOc2c1</smiles> is A monocarboxylic acid that is (E)-penta-2,4-dienoic acid substituted by a 1,3-benzodioxol-5-yl group at position 5. It has been isolated from black pepper (Piper nigrum). It has the role of plant metabolite . Its functional parent is (E)-penta-2,4-dienoic acid . It is a conjugate acid of (E,E)-piperate . It is also related to or classified as benzodioxoles , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy groups at positions 2 and 3 of the mannosyl residue have been glycosylated by beta-D-xylopyranosyl and alpha-D-mannopyranosyl residues respectively, while the GlcNAc residue at the reducing end carries also an alpha-L-fucosyl residue attached via a (1->3)-linkage. It is also related to or classified as alpha-L-Fucp-(1->3)-{alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-D-GlcpNAc  . It is also related to or classified as amino sugar , glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@]3([C@H]1[NH+](C2)CCC4=C3NC5=C4C=C(C=C5)O)C(=O)OC</smiles> is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of 10-hydroxycoronaridine. The major species at pH 7.3. It is a conjugate acid of a 10-hydroxycoronaridine.


The molecule <smiles>CCC(CC([O-])=O)C([O-])=O</smiles> <smiles>CCC(CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-ethylsuccinic acid. Its functional parent is succinate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)O</smiles> is a member of the class of triazoles that is [(3-bromo-1,2,4-triazol-5-yl)sulfanyl]acetic acid substituted at position 1 of the triazole ring by a 4-cyclopropylnaphthalen-1-yl group. Used for treatment of gout. It has a role as a uricosuric drug. It is a member of triazoles, a member of naphthalenes, a member of cyclopropanes, an organobromine compound, an aryl sulfide and a monocarboxylic acid.


The molecule <smiles>CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-37533. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1</smiles> <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1</smiles> is A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4' and hydroxy groups at positions 5 and 7 respectively. It has the role of plant metabolite . Its functional parent is flavone . It is a conjugate acid of nevadensin-7-olate . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .


The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase. It derives from an adenosine.


The molecule <smiles>CCN(CC)C1=CC=C2C(OC(=O)C(=C2C)C2=CC=C(C=C2)N2C(=O)C=CC2=O)=C1</smiles> <smiles>CCN(CC)C1=CC=C2C(OC(=O)C(=C2C)C2=CC=C(C=C2)N2C(=O)C=CC2=O)=C1</smiles> is A member of the class of coumarins that is 2H-chromen-2-one substituted by 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl, methyl, and diethylamino groups at positions 3, 4 and 7, respectively. It is a thiol-reactive fluorescent dye. It has the role of fluorescent dye . It is also related to or classified as benzenes , coumarins , tertiary amino compound , maleimides .


The molecule <smiles>CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted by hydroxy groups at positions 11 and 12 and a carboxy group at position 20. It is isolated from rosemary (Rosmarinus officinalis) and common sage (Salvia officinalis) and exhibits anti-angiogenic, antineoplastic, antioxidant and anti-HIV activity. It has a role as an antineoplastic agent, an antioxidant, a HIV protease inhibitor, an angiogenesis modulating agent, an apoptosis inducer, a plant metabolite, an anti-inflammatory agent and a food preservative. It is an abietane diterpenoid, a carbotricyclic compound, a member of catechols and a monocarboxylic acid. It is a conjugate acid of a carnosate.


The molecule <smiles>OC(O)=S</smiles> <smiles>OC(O)=S</smiles> is carbonothioic O,O-acid. It is also related to or classified as carbonothioic acid , one-carbon compound .


The molecule <smiles>O=C(NC(C(=O)OC)CS)C</smiles> <smiles>O=C(NC(C(=O)OC)CS)C</smiles> is N-acetylcysteine methyl ester.  It is also related to or classified as methyl ester  . It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as acetamides .


The molecule <smiles>NC(CCCN\C(N)=N/O)C(O)=O</smiles> <smiles>NC(CCCN\C(N)=N/O)C(O)=O</smiles> is N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as N(5)-[amino(hydroxyimino)methyl]ornithine  .


The molecule <smiles>C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C</smiles> is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4, a 3,4-dimethoxyphenyl group at position 5 and a 1,3-benzodioxol-5-yl moiety at position 2 (the 2R,3R,4S,5S stereoisomer). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of benzodioxoles, a dimethoxybenzene, a lignan and a member of oxolanes.


The molecule <smiles>C1CN(CCN1C(=O)CCBr)C(=O)CCBr</smiles> is an N-acylpiperazine that is piperazine in which each of the nitrogens has been acylated by a 3-bromopropionoyl group. An anti-cancer drug. It has a role as an antineoplastic agent and an alkylating agent. It is a N-acylpiperazine, a tertiary carboxamide and an organobromine compound.


The molecule <smiles>O1C(O)[C@H](OC[2H])[C@@H](O)[C@H](O)C1</smiles> <smiles>O1C(O)[C@H](OC[2H])[C@@H](O)[C@H](O)C1</smiles> is this compound belongs to the class of organic compounds known as monosaccharides. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H+].COC1=CC2=C(C=CC=C2N3CCN(CC3)CCNC(=O)C4=CC=C(C=C4)F)C=C1</smiles> is a singly-charged organic cation obtained by protonation of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as pentadecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 37:0. It derives from a docosanoic acid and a pentadecanoic acid.


The molecule <smiles>CC1=CC=C(O1)C=CC(=O)NC2=NC(=C(S2)C(=O)OC)C</smiles> <smiles>CC1=CC=C(O1)C=CC(=O)NC2=NC(=C(S2)C(=O)OC)C</smiles> is 4-methyl-2-[[3-(5-methyl-2-furanyl)-1-oxoprop-2-enyl]amino]-5-thiazolecarboxylic acid methyl ester. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>C1=C[C@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> <smiles>C1=C[C@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-beta-L-rhamnose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a TDP-beta-L-rhamnose.


The molecule <smiles>CC1=CC2=C(C(=C1C3=C4C(=C(C=C3C)O)C(=O)C5=C(C4=O)C=CC(=C5O)O)O)C(=O)C6=C(C2=O)C=CC(=C6O)O</smiles> is a bianthracene homodimer composed of two nataloe-emodin moieties linked by an aryl-aryl bond. It is a secondary metabolite isolated from the fungal tomato pathogen Cladosporium fulvum. It has a role as a biological pigment and a fungal metabolite. It is a trihydroxyanthraquinone, a polyphenol and a member of bianthracenes. It derives from a nataloe-emodin. It is a conjugate acid of a cladofulvin(2-).


The molecule <smiles>CCN1\C(SC2=CC=C(O)C=C12)=C\C(C)=O</smiles> <smiles>CCN1\C(SC2=CC=C(O)C=C12)=C\C(C)=O</smiles> is A member of the class of benzothiazoles that is 2,3-dihydro-1,3-benzothiazole substituted by 2-oxopropylidene, ethyl, and hydroxy groups at positions 2, 3 and 5, respectively. It is an ATP-competitive inhibitor of Dyrk1A and Dyrk1B (IC50 of 0.24 muM and 0.23 muM, respectively). It has the role of EC 2.7.12.1 (dual-specificity kinase) inhibitor . It has the role of antineoplastic agent . It has the role of drug metabolite .   It is also related to or classified as enone  . It is also related to or classified as organic hydroxy compound , benzothiazoles .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-]</smiles> is a mnocarboxylic acid anion that is the conjugate base of 13-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-[(9Z)-hexadecenoyloxy]octadecanoic acid.


The molecule <smiles>O1[C@@H]([C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C(OC)=C5)CO</smiles> <smiles>O1[C@@H]([C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C(OC)=C5)CO</smiles> is Tetrahydroxy-dimethoxy-flavone (syringetin) p-coumaroyl-hexoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](O)[C@H](C)C([O-])=O</smiles> <smiles>C[C@H](O)[C@H](C)C([O-])=O</smiles> is A 2-methyl-3-hydroxybutyrate that has (2S,3S)-configuration. It is also related to or classified as 2-methyl-3-hydroxybutyrate  .


The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])NC(=O)N</smiles> <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])NC(=O)N</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-tryptophan; major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion  .


The molecule <smiles>C1=CC=C(C=C1)C(=O)OC[C@@]2(C=C[C@@H]([C@H]([C@@H]2O)O)OC(=O)C3=CC=CC=C3)O</smiles> is a benzoate ester that is the diester obtained by the formal condensation of two molecules of benzoic acid with the hydroxymethyl group at position 1 and the hydroxy group at position 4 of 1-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol the (1S,4R,5S,6S stereoisomer). Isolated from the leaves of Uvaria kweichowensis, it exhibits antitumour activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester and a triol. It derives from a hydride of a cyclohexene.


The molecule <smiles>O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]2O)O[C@H](CO)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]2O)O[C@H](CO)[C@H]1O</smiles> is intermediate in milk oligosaccharide biosynthesis. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)N</smiles> is a UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid as the amino sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucuronate(2-).


The molecule <smiles>c1ccc2cscc2c1</smiles> <smiles>c1ccc2cscc2c1</smiles> is A benzothiophene in which the benzene ring is fused to the thiophene ring across positions 3 and 4. It is also related to or classified as benzothiophene  . It is also related to or classified as 2-benzothiophenes .


The molecule <smiles>O1[C@@H](O[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosyl alditol consisting of beta-D-galactopyranose and D-galactitol residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is galactitol . Its functional parent is beta-D-galactose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-37488. 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\\CC(C(C/C=C\\CCCC(=O)O)O)O</smiles> is a DHET obtained by formal dihydroxylation across the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a DHET, a secondary allylic alcohol and a diol. It is a conjugate acid of a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate.


The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C/CCC([O-])=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C/CCC([O-])=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of trans-2,3-dehydroadipyl-CoA. It is also related to or classified as 2,3-didehydroadipoyl-CoA(5-)  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a triacylglycerol 52:7 in which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has a role as a human xenobiotic metabolite.


The molecule <smiles>OC1OC(=O)c2ccccc12</smiles> <smiles>OC1OC(=O)c2ccccc12</smiles> is A 2-benzofuran having oxo and hydroxy groups at the 1- and 3-positions respectively. It is also related to or classified as carbon oxoacid , 2-benzofurans .


The molecule <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5OP([O-])(=O)OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O)O</smiles> <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5OP([O-])(=O)OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic A(3'-5')pA(3'-5')pA(3'-5')p; major species at pH 7.3.  It is also related to or classified as oligonucleotide  . It is also related to or classified as organophosphate oxoanion , cyclic compound .


The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C(SCCNC(=O)C)CCCCCCCCCCCCCCC</smiles> <smiles>O=C(SCCNC(=O)C)CCCCCCCCCCCCCCC</smiles> is S-palmitoyl-N-acetylcysteamine.  It is also related to or classified as thioester  . It is also related to or classified as acetamides .


The molecule <smiles>CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O</smiles> is a monocarboxylic acid that is (1-methylpyrrol-2-yl)acetic acid substituted at position 5 on the pyrrole ring by a 4-methylbenzoyl group. Used in the form of its sodium salt dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a member of pyrroles, a monocarboxylic acid and an aromatic ketone. It is a conjugate acid of a tolmetin(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O</smiles> <smiles>CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O</smiles> is A hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group. It has the role of anticoagulant . It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor . It is also related to or classified as C-nitro compound , hydroxycoumarin , methyl ketone .


The molecule <smiles>COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C</smiles> <smiles>COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C</smiles> is cinerin II. It is also related to or classified as methyl ester  . It is also related to or classified as pyrethrins  .


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O</smiles> is A thirteen amino acid peptide hormone consisting of N-acetyl-L-Ser, L-Tyr, L-Ser, L-Met, L-Glu, L-His, L-Phe, L-Arg, L-Trp, Gly, L-Lys, L-Pro and L-valinamide units joined in sequence by peptide linkages. It is an endogenous melanocortin receptor agonist that exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent . It is also related to or classified as peptide hormone .


The molecule <smiles>CCCCCC(CCCCCCCCCCCC(=O)O)O</smiles> is a hydroxyoctadecanoic acid in which the hydroxy substituent is located at position 13. It is a conjugate acid of a 13-hydroxyoctadecanoate.


The molecule <smiles>C[N+](C)(C)C(CCC(=O)[O-])OC(=O)CCCCCCCCCCC(=O)O</smiles> is an O-acylcarnitine having 11-carboxyundecanoyl as the acyl substituent. It has a role as a metabolite. It derives from a dodecanedioic acid.


The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO</smiles> is LSM-37494. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)NC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>CC(C)NC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> is (2S,3S)-2-(hydroxymethyl)-6-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C(OCC(=O)COP(=O)([O-])[O-])CC(=O)CCCCC(C)C</smiles> <smiles>O=C(OCC(=O)COP(=O)([O-])[O-])CC(=O)CCCCC(C)C</smiles> is major species at pH 7.3. It is also related to or classified as 2-oxo-3-(phosphooxy)propyl medium-chain 3-oxoalkanoate  .


The molecule <smiles>NC(CF)CCC(N)C(O)=O</smiles> <smiles>NC(CF)CCC(N)C(O)=O</smiles> is an ornithine derivative in which one of the hydrogens at position 5 is replaced by a fluoromethyl group. It is an irreversible inhibitor of ornithine aminotransferase. It has the role of EC 2.6.1.13 (ornithine aminotransferase) inhibitor .  It is also related to or classified as organofluorine compound  . It is also related to or classified as ornithine derivative .


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)O)NC(=O)C)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosy and beta-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.


The molecule <smiles>CC(C(C1CN=C2C(N1)(C(=O)NC(=N2)N)O)O)O</smiles> is a tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position. It has a role as a human metabolite. It is a tetrahydropterin and a hemiaminal. It derives from a 5,6,7,8-tetrahydrobiopterin.


The molecule <smiles>COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1</smiles> <smiles>COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1</smiles> is A monomethoxyflavone that is the 4'-methyl ether derivative of luteolin. It is a natural product isolated from citrus fruits which exhibits a range of pharmacological activities. It has the role of tropomyosin-related kinase B receptor agonist . It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of vasodilator agent . It has the role of angiogenesis inhibitor . It has the role of bone density conservation agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It has the role of cardioprotective agent . Its functional parent is luteolin . It is a conjugate acid of diosmetin-7-olate . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as 3'-hydroxyflavonoid  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C/C3=CC(O)=CC(O)=C3)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C/C3=CC(O)=CC(O)=C3)C(O)=O</smiles> is trans-Resveratrol 4'-O-glucuronide. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>Cl[Cu]Cl</smiles> <smiles>Cl[Cu]Cl</smiles> is an inorganic chloride of copper in which the metal is in the +2 oxidation state. It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor . It is also related to or classified as copper molecular entity , inorganic chloride .


The molecule <smiles>C1=C[C@H]([C@H](C(=C1)CCC(=O)O)O)O</smiles> is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.


The molecule <smiles>CN(C)CCC1=CC=CC=C1N=NC1=CC=C(O)C(O)=C1</smiles> <smiles>CN(C)CCC1=CC=CC=C1N=NC1=CC=C(O)C(O)=C1</smiles> is an azobenzene whose structure comprises of benzene-1,2-diol and N,N-dimethyl-2-phenylethanamine linked by a N=N double bond. It is a photoswitchable dopamine agonist. It has the role of dopamine agonist . It is also related to or classified as azobenzenes  . It is also related to or classified as catechols  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-18-hydroxyoctadec-2-enoic 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 an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-18-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an oscr#31(1-).


The molecule <smiles>C1=C[C@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> <smiles>C1=C[C@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[Cl-].CCC[NH2+]C(C)C(=O)Nc1ccccc1C</smiles> <smiles>[Cl-].CCC[NH2+]C(C)C(=O)Nc1ccccc1C</smiles> is the monohydrochloride salt of prilocaine. It has the role of local anaesthetic . It is also related to or classified as hydrochloride .


The molecule <smiles>CCC(=O)C1C(=O)CC(CC1=O)C(=O)O</smiles> is a 4-oxo monocarboxylic acid that is cyclohexanecarboxylic acid which is substituted by oxo groups at positions 3 and 5, and by a propanoyl group at position 4. A plant growth regulator, it is used (commonly as the corresponding calcium salt, known as prohexadione-calcium) as an anti-lodging agent in small-grain cereals. It has a role as an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a 4-oxo monocarboxylic acid and a beta-triketone. It is a conjugate acid of a prohexadione(2-).


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A pentasaccharide comprised of five D-glucose residues connected by beta(1->4) linkages. It is also related to or classified as pentasaccharide .


The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2R,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>OC(S)=S</smiles> <smiles>OC(S)=S</smiles> is carbonodithioic O,S-acid. It is also related to or classified as carbonodithioic acid , one-carbon compound .


The molecule <smiles>[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccccc1</smiles> <smiles>[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccccc1</smiles> is an acyl-CoA(4-) that is the tetraanion of cinnamoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC[C@@H]1[C@@]([C@H]2[C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)N[C@H](O2)COCCOC)C)(C)O</smiles> is the hemi-aminal resulting from the condensation of the erythromycin derivative (9S)-erythromycyclamine with 2-(2-methoxyethoxy)acetaldehyde. As the oxazine ring containing the hemi-aminal group is unstable under both acidic and alkaline conditions, dirithromycin functions as a more lipid-soluble prodrug for (9S)-erythromycyclamine. Administered as enteric coated tablets to protect it from acid catalysed hydrolysis in the stomach, it is used to treat respiratory tract, skin, and soft tissue infections caused by susceptible organisms. It has a role as a prodrug.


The molecule <smiles>[Zn+2].S(O[H])(=O)(=O)C1=C(C2=C(C=3[N-]C2=NC4=NC(=NC=5[N-]C(N=C6N=C(N3)C7=C6C(=C(C(S(O[H])(=O)=O)=C7[H])[H])[H])=C8C5C(=C(C(S(O[H])(=O)=O)=C8[H])[H])[H])C9=C4C(=C(C(S(O[H])(=O)=O)=C9[H])[H])[H])C(=C1[H])[H])[H]</smiles> <smiles>[Zn+2].S(O[H])(=O)(=O)C1=C(C2=C(C=3[N-]C2=NC4=NC(=NC=5[N-]C(N=C6N=C(N3)C7=C6C(=C(C(S(O[H])(=O)=O)=C7[H])[H])[H])=C8C5C(=C(C(S(O[H])(=O)=O)=C8[H])[H])[H])C9=C4C(=C(C(S(O[H])(=O)=O)=C9[H])[H])[H])C(=C1[H])[H])[H]</smiles> is ZN(II) Phthalocyanine tetrasulfonic acid. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C</smiles> is a macrolide antibiotic which displays in vitro activity against both gram-positive and gram-negative bacteria and is currently under investigation for the treatment of community-acquired pneumonia. The US Food and Drug Administration (FDA) have also granted orphan drug designation to cethromycin for the treatment of anthrax prophylaxis, tularemia, and plague (PDB entry: 1NWX). It has a role as an antibacterial drug and a protein synthesis inhibitor. It is a macrolide antibiotic, a member of quinolines and a monosaccharide derivative.


The molecule <smiles>NC(N)=[Se]</smiles> <smiles>NC(N)=[Se]</smiles> is selenourea. Its functional parent is urea . It is also related to or classified as ureas , one-carbon compound .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(CC1)=O)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(CC1)=O)O)C)C)CC(C)C</smiles> is Aspochalasin P. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CC\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of trans-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>O1[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosyl alditol consisting of a beta-D-galactopyranose residue and a D-mannitol residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-mannitol . Its functional parent is beta-D-galactose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>[SeH]C([SeH])=[Se]</smiles> <smiles>[SeH]C([SeH])=[Se]</smiles> is carbonotriselenoic acid. It is also related to or classified as chalcocarbonic acid , one-carbon compound .


The molecule <smiles>C[S+](C)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a sulfonium compound that is a tautomer of S-methyl-L-methionine, arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-methyl-L-methionine.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)CO)O)O)O</smiles> <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is human Milk Oligosaccharide (HMO). It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@@H](CC7)O)O)C)O)O)O)(C)O</smiles> is a steroid consisting of cevane having an oxygen bridge between positions 4 and 9 and carrying seven additional hydroxy substituents. It has a role as an insecticide. It derives from a hydride of a cevane.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a octaprenyl group at the 3-position. It is a conjugate acid of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoate.


The molecule <smiles>C1=C[C@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> <smiles>C1=C[C@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H]C1(C(=O)NC=2C=NN(C2Cl)C)C(=O)N(C)CC1([H])C=3C=C(C=C(C3)C)C</smiles> <smiles>[H]C1(C(=O)NC=2C=NN(C2Cl)C)C(=O)N(C)CC1([H])C=3C=C(C=C(C3)C)C</smiles> is A member of the class of pyrrolidinones that is pyrrolidin-2-one substituted by methyl, (5-chloro-1-methyl-1H-pyrazol-4-yl)aminoacyl, and 3,5-dimethylphenyl groups at positions 1, 3, and 4, respectively (the 3S,4S-stereoisomer). It is a herbicide developed by Qingdao KingAgroot Chemical Compound Co. Ltd, China. It has the role of herbicide . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrazoles , pyrrolidinone , methylbenzene , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3OC(=O)CCCCCCCCC)O)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)O)C)C)C</smiles> is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O</smiles> <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O</smiles> is human milk oligosaccharide (HMO. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)[O-])NC(=O)C4=C(C(=CC=C4)O)O</smiles> is a phenolate anion that is the conjugate base of enterobactin, obtained by deprotonation of one of the phenolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a siderophore and a bacterial metabolite. It is a conjugate base of an enterobactin.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O</smiles> is A penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6beta. It has the role of antibacterial agent . It has the role of antibacterial drug . It is a conjugate acid of oxacillin(1-) . It is also related to or classified as penicillin  .


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> is the straight-chain keto form of D-fructuronate. It is also related to or classified as D-fructuronate  .


The molecule <smiles>FC(F)(F)C=1N=CN(N1)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=C(C=C2)CC</smiles> <smiles>FC(F)(F)C=1N=CN(N1)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=C(C=C2)CC</smiles> is A member of the class of pyridines that is pyridine substituted by 3-(trifluoromethyl)phenoxy, ethyl, and 3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl groups at positions 2, 3, and 6, respectively. It is a herbicide developed by Qingdao KingAgroot Chemical Compound Co. Ltd, China. It has the role of herbicide . It is also related to or classified as pyridines , aromatic ether , triazoles , (trifluoromethyl)benzenes .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9S,10S)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C(C)C</smiles> is an alkane that is butane substituted by a methyl group at positions 2 and 3. It is an alkane and a volatile organic compound. It derives from a hydride of a butane.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)NC(=O)C)O)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O</smiles> <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)NC(=O)C)O)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O</smiles> is human milk oligosaccharide (HMO). It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCC/C=C/CCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselaidic acid. The major species at pH 7.3. It is a long-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a petroselaidic acid.


The molecule <smiles>NC(NCCC[C@H]([NH3+])C([O-])=O)=NO</smiles> <smiles>NC(NCCC[C@H]([NH3+])C([O-])=O)=NO</smiles> is zwitterionic form of N(5)-[amino(hydroxyimino)methyl]-L-ornithine having an anionic carboxy group and a protonated alpha-amino group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>Cl.[H]C(O)(C=1C=CN=C2C=CC(OC)=CC21)C3([H])N4CCC([H])(C3)C([H])(C=C)C4.O</smiles> <smiles>Cl.[H]C(O)(C=1C=CN=C2C=CC(OC)=CC21)C3([H])N4CCC([H])(C3)C([H])(C=C)C4.O</smiles> is quinidine hydrochloride monohydrate. It has the role of potassium channel blocker . It is also related to or classified as organic molecular entity .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(C(O)C3=O)C4=CC(O)=C(O)C=C4)C=C(OC)C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(C(O)C3=O)C4=CC(O)=C(O)C=C4)C=C(OC)C2)CO</smiles> is Tetrahydroxy-methoxy-flavanone (dihydrorhamnetin) hexoside. 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]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (+)-taxifolin substituted by a beta-D-xylopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-xyloside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative and a tetrahydroxyflavanone. It derives from a (+)-taxifolin and a beta-D-xylose.


The molecule <smiles>[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(NCCSSC1=CC=C(C=C1)[N+]([O-])=O)=C(C)C4=O</smiles> <smiles>[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(NCCSSC1=CC=C(C=C1)[N+]([O-])=O)=C(C)C4=O</smiles> is an organic disulfide that is mitomycin C in which the amino group at position 7 is replaced by a {2-[(4-nitrophenyl)disulfanyl]ethyl}amino group. It is a derivative of mitomycin C with activity against a range of tumour cell lines and xenografts. It has the role of antineoplastic agent . Its functional parent is mitomycin C . It is also related to or classified as organic disulfide  . It is also related to or classified as C-nitro compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are hexadecanoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 46:0. It derives from a tetradecanoic acid and a hexadecanoic acid.


The molecule <smiles>C[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is pentaanion of (S)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of human metabolite . It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(OC)=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(OC)=CC(OC)=C2OC</smiles> is 3,3',4',5,7,8-Hexamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2S,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid acid anion that is the conjugate base of 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid.


The molecule <smiles>C[C@]1(CC[C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C)O</smiles> is a sesquiterpene lactone that is the C-8 epimer of inuviscolide. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.


The molecule <smiles>CCN1\C(SC2=CC=C(OC(C)=O)C=C12)=C\C(C)=O</smiles> <smiles>CCN1\C(SC2=CC=C(OC(C)=O)C=C12)=C\C(C)=O</smiles> is A member of the class of benzothiazoles that is 2,3-dihydro-1,3-benzothiazole substituted by 2-oxopropylidene, ethyl, and acetyloxy groups at positions 2, 3 and 5, respectively. It is the prodrug of INDY. It has the role of antineoplastic agent . It has the role of prodrug . Its functional parent is INDY .  It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as benzothiazoles .


The molecule <smiles>C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)[NH2+]C)O)[NH2+]C)O)O</smiles> is an organic cation obtained by protonation of the secondary amino groups of spectinomycin. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a spectinomycin and a spectinomycin(1+).


The molecule <smiles>NC(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>NC(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-aspartic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion  .


The molecule <smiles>CC(C)CNC(=O)\C=C\c1ccc2OCOc2c1</smiles> <smiles>CC(C)CNC(=O)\C=C\c1ccc2OCOc2c1</smiles> is Fagaramide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CS4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CS4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>SC(S)=S</smiles> <smiles>SC(S)=S</smiles> is carbonotrithioic acid. It is a conjugate acid of hydrogen trithiocarbonate . It is also related to or classified as chalcocarbonic acid , thiocarbonyl compound , one-carbon compound .


The molecule <smiles>CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)CO)O)O</smiles> is a kaempferol O-glucoside that is the 2''-acetyl derivative of astragalin (kaempferol 3-O-glucoside). Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a trypanocidal drug and a plant metabolite. It is a trihydroxyflavone, an acetate ester, a beta-D-glucoside, a monosaccharide derivative and a kaempferol O-glucoside. It derives from a kaempferol 3-O-beta-D-glucoside.


The molecule <smiles>N[C@@H](CC1=CC=C2NC3=CC=CC=C3C(=O)C2=C1)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C2NC3=CC=CC=C3C(=O)C2=C1)C(O)=O</smiles> is an L-alanine derivative that is L-alanine in which one of the methyl hydrogens is substituted by an acridonyl group. It is a flourescent probe used for monitoring conformational changes in proteins. It has the role of fluorescent probe . It is also related to or classified as organic heterotricyclic compound , acridone derivatives , L-alanine derivative .


The molecule <smiles>C/C(=C/C=C(\\C(=O)O)/O)/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C</smiles> is a seco-androstane that is hexahydro-1H-indene-1,5(4H)-dione which is substituted at the 7a position by a methyl group and at the 4 position by a 1-carboxy-1-hydroxy-4-methyl-5-oxohepta-1,3-dien-7-yl group (the S,S,S-diastereoisomer). It is an enol, a 6-oxo monocarboxylic acid, a hydroxy monocarboxylic acid, a 2-hydroxy carboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a seco-androstane. It is a conjugate acid of a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate.


The molecule <smiles>OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)C(O)C1O</smiles> <smiles>OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)C(O)C1O</smiles> is A beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp with a beta-configuration at the anomeric position. It has the role of epitope . It is also related to or classified as beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp  .


The molecule <smiles>SC(S)=O</smiles> <smiles>SC(S)=O</smiles> is carbonodithioic S,S-acid. It is also related to or classified as carbonodithioic acid , one-carbon compound .


The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)[O-])O)O</smiles> is a D-galactopyranuronate that has beta configuration at the anomeric centre. It is a conjugate base of a beta-D-galacturonic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[NH+]1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4</smiles> is an ammonium ion that is obtained by protonation of the pyrrolidine nitrogen of eletriptan. It is a conjugate acid of an eletriptan.


The molecule <smiles>C(CCC(C/C=C\C/C=C\CC)O)CCCCCC(=O)[O-]</smiles> <smiles>C(CCC(C/C=C\C/C=C\CC)O)CCCCCC(=O)[O-]</smiles> is (12Z,15Z)-10-hydroxyoctadecadienoate. It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .


The molecule <smiles>C1CC1N</smiles> is a primary aliphatic amine that consists of cyclopropane bearing a single amino substituent. It has a role as a mouse metabolite.


The molecule <smiles>[C@H](C([O-])=O)(CC(=O)[O-])C(=O)C(=O)[O-]</smiles> <smiles>[C@H](C([O-])=O)(CC(=O)[O-])C(=O)C(=O)[O-]</smiles> is an oxalatosuccinate(3-) in which the carboxy group at position 2 adopts an S-configuration. It is also related to or classified as oxalatosuccinate(3-)  .


The molecule <smiles>COc1cccc2C(=O)C3=C(OC(C)(C)CC3)C(=O)c12</smiles> <smiles>COc1cccc2C(=O)C3=C(OC(C)(C)CC3)C(=O)c12</smiles> is 9-Methoxy-alpha-lapachone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=NC=C(C(=C1O)CN[C@H](C)C(=O)O)COP(=O)(O)O</smiles> is a D-alanine derivative arising from reductive N-alkylation of D-alanine by pyridoxal-5-phosphate. It has a role as an epitope. It is a D-alanine derivative, a D-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It derives from a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-D-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-L-alanine.


The molecule <smiles>CCCCCC(O)CCC(O)CCCCCCCCC([O-])=O</smiles> <smiles>CCCCCC(O)CCC(O)CCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 10,13-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is octadecanoate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion .


The molecule <smiles>C([C@H](C=O)O)C(=O)[O-]</smiles> is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxy-4-oxobutanoic acid. It is an oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a (R)-3-hydroxy-4-oxobutanoic acid.


The molecule <smiles>CCOC1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)N3CCCC3)C)C#N</smiles> <smiles>CCOC1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)N3CCCC3)C)C#N</smiles> is 2-cyano-N-(4-ethoxyphenyl)-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C1=C[C@@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> <smiles>C1=C[C@@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>ClC1=CC=C(C=C1)N2N=C(OCCNC=3N=CN=C4C=CC=CC43)C=C2</smiles> <smiles>ClC1=CC=C(C=C1)N2N=C(OCCNC=3N=CN=C4C=CC=CC43)C=C2</smiles> is A quinazoline that is substituted by a (2-{[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}ethyl)amino group at position 4. It is a fungicide developed by Jiangsu Yangnong Chemical Co. Ltd, China. It has the role of fungicide . It is also related to or classified as pyrazoles , aromatic amine , aromatic ether , quinazolines , secondary amino compound , monochlorobenzenes .


The molecule <smiles>C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N</smiles> is a sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antiglaucoma drug and an ophthalmology drug. It is a sulfonamide and a dichlorobenzene.


The molecule <smiles>COC1=C2C(=O)C3=C(OC2=CC(O)=C1CC=C(C)C)C=C(O)C1=C3CC(O1)C(C)(C)O</smiles> <smiles>COC1=C2C(=O)C3=C(OC2=CC(O)=C1CC=C(C)C)C=C(O)C1=C3CC(O1)C(C)(C)O</smiles> is cratoxylumxanthone D. It has the role of radical scavenger . It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , xanthones , olefinic compound .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1[NH2+][C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validoxylamine A 7'-phosphate; major species at pH 7.3. It is a conjugate base of a validoxylamine A 7'-phosphate.


The molecule <smiles>C1=C[C@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> <smiles>C1=C[C@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#38. The conjugate base of oscr#38 and the major species at pH 7.3. It is a conjugate base of an oscr#38.


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,9R,10R)-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]-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](C(=O)N[C@@H](CCCCN)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-alanine with the alpha-amino group of L-lysine. It has a role as a marine metabolite.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC1=C2OC3=C(C=C(O)C=C3)C(=O)C2=C(O)C2=C1OC(C2)C(C)(C)O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC1=C2OC3=C(C=C(O)C=C3)C(=O)C2=C(O)C2=C1OC(C2)C(C)(C)O</smiles> is cratoxylumxanthone B. It has the role of animal metabolite . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as organic heterotetracyclic compound , xanthones , olefinic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OP(=O)(O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OP(=O)(O)OCCCN)CO)CO)CO)O)O</smiles> is an amino sugar phosphate that is 4-O-[4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminylphospho]-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(3-).


The molecule <smiles>OC(S)=O</smiles> <smiles>OC(S)=O</smiles> is carbonothioic O,S-acid. It is also related to or classified as carbonothioic acid , one-carbon compound .


The molecule <smiles>O=C(NC(C(=O)OC)CSC(=O)CCCCCCCCCCCCCCC)C</smiles> <smiles>O=C(NC(C(=O)OC)CSC(=O)CCCCCCCCCCCCCCC)C</smiles> is S-palmitoyl-N-acetylcysteine methyl ester.  It is also related to or classified as methyl ester  . It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as thioester  . It is also related to or classified as acetamides .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and a hexadecanoic acid.


The molecule <smiles>[H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C(=C3O)[C@@]1(C)C[C@@H](C)CO1</smiles> <smiles>[H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C(=C3O)[C@@]1(C)C[C@@H](C)CO1</smiles> is A xyloketal with formula C26H36O6. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast. It is also related to or classified as xyloketal , organic hydroxy compound , organic heteropentacyclic compound .


The molecule <smiles>[89Y]</smiles> is the stable isotope of yttrium with relative atomic mass 88.905848, 100 atom percent natural abundance and nuclear spin 1/2.


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)OC(=O)C)OC(=O)C4=CC=CC=C4</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.


The molecule <smiles>[O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1</smiles> <smiles>[O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1</smiles> is A nitroarene that is  fluorene substituted by a nitro group at position 2. It has the role of mutagen . It has the role of carcinogenic agent . Its functional parent is fluorene . It is also related to or classified as nitroarene .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 4-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxyestrone 3-O-(beta-D-glucuronide).