The molecule <smiles>CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=C2C=C(C=N3)C2=CC=C(Cl)C=C2)=C1F</smiles> <smiles>CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=C2C=C(C=N3)C2=CC=C(Cl)C=C2)=C1F</smiles> is A pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at position 5 by a p-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluorobenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases. It has the role of antineoplastic agent . It has the role of B-Raf inhibitor . It is also related to or classified as sulfonamide  . It is also related to or classified as difluorobenzene  . It is also related to or classified as pyrrolopyridine , aromatic ketone , monochlorobenzenes .


The molecule <smiles>[H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1ccc(N)nc1=O</smiles> <smiles>[H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1ccc(N)nc1=O</smiles> is A 2',3'-cyclic pyrimidine nucleotide that is CMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. Its functional parent is cytidine 5'-monophosphate . It is also related to or classified as 2',3'-cyclic pyrimidine nucleotide , cytidine 5'-phosphate .


The molecule <smiles>C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a beta-D-glucosyl-(1->4)-alpha-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C</smiles> is an acyl-CoA oxoanion obtained from (R)-carnitinyl-CoA betaine in which three protons have been removed from the phosphate groups. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCCCCCCCC</smiles> <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCCCCCCCC</smiles> is A tricosene that has a double bond at position 7 (unspecified configuration). It has the role of pheromone . It has the role of animal metabolite . It is also related to or classified as tricosene .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=S)(O)O</smiles> is a phosphorothioate oligonucleotide consisting of four deoxyguanosine, six deoxycytidine, four deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence A-G-C-C-G-C-G-A-C-T-T-C-T-A-G-A-C-T. It has a role as an antigen and an antisense oligonucleotide.


The molecule <smiles>CC(C)C(=O)CC(O)=O</smiles> <smiles>CC(C)C(=O)CC(O)=O</smiles> is A branched-chain fatty acid that is 4-methylpentanoic acid carrying an oxo substituent at C-3. Its functional parent is valeric acid . It is a conjugate acid of 4-methyl-3-oxopentanoate . It is also related to or classified as 3-oxo fatty acid , branched-chain fatty acid .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C</smiles> is gammacerane. It is also related to or classified as triterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>OC(=O)\C=C/C(O)=O.C[C@@H](CN1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1</smiles> <smiles>OC(=O)\C=C/C(O)=O.C[C@@H](CN1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1</smiles> is the maleic acid salt of Ro 25-6981. It is a potent and selective antagonist of GluN2B-containing NMDA receptors. It has the role of antidepressant . It has the role of anticonvulsant . It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent . It is also related to or classified as maleate salt .


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


The molecule <smiles>O=C1OCC(C(=O)OC[C@@]2(O)[C@H]3C(=O)OCC(=C[C@@H]3[C@@H](C(C)C)CC2)C(=O)O)=C[C@H]4[C@H]1[C@@](O)(CC[C@@H]4C(C)C)COC(=O)/C(=C/[C@@H]5[C@@H](C(C)C)CC[C@@]6([C@H]5C(=O)OC6)O)/CO</smiles> <smiles>O=C1OCC(C(=O)OC[C@@]2(O)[C@H]3C(=O)OCC(=C[C@@H]3[C@@H](C(C)C)CC2)C(=O)O)=C[C@H]4[C@H]1[C@@](O)(CC[C@@H]4C(C)C)COC(=O)/C(=C/[C@@H]5[C@@H](C(C)C)CC[C@@]6([C@H]5C(=O)OC6)O)/CO</smiles> is Trivirensol C. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCCC(C)[NH3+]</smiles> <smiles>CCCCC(C)[NH3+]</smiles> is A primary aliphatic ammonium ion that is the conjugate acid of 2-hexanamine resulting from the protonation of the amino group; Major species at pH 7.3. It is a conjugate acid of 2-hexanamine . It is also related to or classified as primary aliphatic ammonium ion  .


The molecule <smiles>[NH3+]CCC[NH2+]CCCC[NH2+]CCC=O</smiles> <smiles>[NH3+]CCC[NH2+]CCCC[NH2+]CCC=O</smiles> is major microspecies at pH 7.3. Its functional parent is spermine(4+) . It is also related to or classified as aldehyde  .


The molecule <smiles>C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O.Cl</smiles> is the hydrochloride salt of cycrimine. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as a muscarinic antagonist and an antiparkinson drug. It contains a cycrimine.


The molecule <smiles>C[NH+](C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> <smiles>C[NH+](C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of (R)-citalopram. It is a conjugate acid of (R)-citalopram . It is also related to or classified as 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)OC[C@H](CO)O</smiles> is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol.


The molecule <smiles>C=1(C(CO)[NH3+])C=CC=CC1</smiles> <smiles>C=1(C(CO)[NH3+])C=CC=CC1</smiles> is 2-hydroxy-1-phenylethan-1-aminium. It is also related to or classified as primary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CNCCC(Oc1cccc2ccccc12)c1cccs1</smiles> <smiles>CNCCC(Oc1cccc2ccccc12)c1cccs1</smiles> is duloxetine. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as thiophenes .


The molecule <smiles>FC1(F)CCN(C=2N=C3C=C(OCCCN4CCCC4)C(OC)=CC3=C(N2)NC5CCN(CC5)C(C)C)CC1</smiles> <smiles>FC1(F)CCN(C=2N=C3C=C(OCCCN4CCCC4)C(OC)=CC3=C(N2)NC5CCN(CC5)C(C)C)CC1</smiles> is A member of the class of quinazolines that is quinazoline substituted by 4,4-difluoropiperidin-1-yl, [1-(propan-2-yl)piperidin-4-yl]amino, methoxy, and 3-(pyrrolidin-1-yl)propoxy groups at positions 2, 4, 6 and 7, respectively. It is a potent inhibitor of histone methyltransferases G9a and GLP (IC50 = <2.5 nM). It has the role of antineoplastic agent . It has the role of apoptosis inducer .  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , pyrrolidines , quinazolines , aminopiperidine , secondary amino compound , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC</smiles> is an N-oleoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a margarate and an oleate. It is a conjugate base of a N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C(CCO)C(C)[NH3+]</smiles> <smiles>C(CCO)C(C)[NH3+]</smiles> is 5-hydroxypentan-2-aminium. It is also related to or classified as primary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is 5beta-androstane-3beta,17beta-diol. It is also related to or classified as androstane-3,17-diol  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O)O</smiles> is an amino hexasaccharide made up of three units of alpha-D-Glcp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the glucosyl residues.


The molecule <smiles>O1C([C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O1C([C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Prunin 3'',6''-di-p-coumarate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)CCCO</smiles> <smiles>CC(=O)CCCO</smiles> is A methyl ketone that is pentan-2-one carrying a hydroxy group at position 5. It has the role of bacterial metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as pentanone , methyl ketone .


The molecule <smiles>C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is the (6R)-stereoisomer of 5,10-methylenetetrahydrofolic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a (6R)-5,10-methylenetetrahydrofolate(2-).


The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC=O</smiles> <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC=O</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 7-oxoheptyl respectively. It is also related to or classified as resorcinols .


The molecule <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC([C@]5([H])CC4)=C(C)C)C)C)C)[H])C)[H])(C)C)C</smiles> <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC([C@]5([H])CC4)=C(C)C)C)C)C)[H])C)[H])(C)C)C</smiles> is A  triterpenoid that consists of hop-21-ene carrying an additional methyl substituent at the 2beta-position. Its functional parent is hop-21(22)-ene . It is also related to or classified as triterpenoid  .


The molecule <smiles>C/C(=C/1\\C(=O)[C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)/O</smiles> is a member of alpha-cyclopiazonic acids. It is a conjugate acid of an alpha-cyclopiazonate. It is a tautomer of a (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one.


The molecule <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC([C@]5([H])CC4)=C(C)C)C)C)C)[H])C)[H])(C)C</smiles> <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC([C@]5([H])CC4)=C(C)C)C)C)C)[H])C)[H])(C)C</smiles> is A triterpene consisting of hopane having a C=C double bond at the 21-position. It has the role of bacterial metabolite . It is also related to or classified as triterpene  .


The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC([O-])=O</smiles> <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC([O-])=O</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 7-carboxyheptyl respectively. It is also related to or classified as resorcinols .


The molecule <smiles>CCCCC(=O)c1ccccc1</smiles> <smiles>CCCCC(=O)c1ccccc1</smiles> is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as aromatic ketone .


The molecule <smiles>C1=CC=C(C=C1)C(=O)CO</smiles> is a monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. It is a primary alcohol, a primary alpha-hydroxy ketone and a monohydroxyacetophenone.


The molecule <smiles>O1C2=C(C=3C(=CC=CC3)[N+](=C2C)[O-])C=C[C@@]1(CCC=C(CCC=C(C)C)C)C</smiles> <smiles>O1C2=C(C=3C(=CC=CC3)[N+](=C2C)[O-])C=C[C@@]1(CCC=C(CCC=C(C)C)C)C</smiles> is Aurachin F. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCCO</smiles> <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCCO</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 7-hydroxyheptyl respectively. It is also related to or classified as resorcinols .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=[NH+]c12</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=[NH+]c12</smiles> is the conjugate acid of coformycin arising from protonation of the imine nitrogen. It is a conjugate acid of coformycin . It is also related to or classified as organic cation .


The molecule <smiles>COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7,4'-dihydroxyisoflavone substituted by a methoxy group at position 3'. It is isolated from the heart woods of Maackia amurensis subsp buergeri and Dalbergia louveli and exhibits antiplasmodial ativity. It has a role as a metabolite and an antiplasmodial drug. It is a methoxyisoflavone and a member of 7-hydroxyisoflavones.


The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCCCCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> <smiles>[C@H]([C@@H](/C=C/CCCCCCCCCCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-hexadecasphingosine. It has the role of marine metabolite . Its functional parent is docosanoic acid . Its functional parent is hexadecasphing-4-enine . It is also related to or classified as galactosylceramide  .


The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC</smiles> <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and heptyl respectively. It is also related to or classified as resorcinols .


The molecule <smiles>C1CC(C2=CC=CC=C2C1)C3=NCCN3.Cl</smiles> is the hydrochloride salt of tetryzoline. It is used as a nasal decongestant. It has a role as a sympathomimetic agent, a vasoconstrictor agent and a nasal decongestant. It contains a tetryzoline(1+).


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C</smiles> is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 7 and 3' positions, a methoxy group at the 4' position and a prenyl group at position 5'. Isolated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones.


The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCO</smiles> <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCO</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 5-hydroxypentyl respectively. It is also related to or classified as resorcinols .


The molecule <smiles>c1ccc2c(c1)ncc1nc[nH]c21</smiles> <smiles>c1ccc2c(c1)ncc1nc[nH]c21</smiles> is 1H-imidazo[4,5-c]quinoline. It is also related to or classified as mancude organic heterotricyclic parent , imidazoquinoline .


The molecule <smiles>CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C.Cl.Cl.Cl</smiles> is a hydrochloride resulting from the formal reaction of NSC 23766 with 3 mol eq. of hydrogen chloride. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, an apoptosis inducer and a muscarinic antagonist. It contains a NSC 23766.


The molecule <smiles>[O-]C(=O)\C=C1OC(=O)C(Cl)=C\1</smiles> <smiles>[O-]C(=O)\C=C1OC(=O)C(Cl)=C\1</smiles> is the conjugate base of cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCC</smiles> <smiles>C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCC</smiles> is A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and pentyl respectively. It is also related to or classified as resorcinols .


The molecule <smiles>OC[C@H](O)COP([O-])([O-])=O</smiles> <smiles>OC[C@H](O)COP([O-])([O-])=O</smiles> is A glycerol 1-phosphate(2-) that is the dianion of sn-glycerol 1-phosphate arising from deprotonation of both phosphate OH groups. It has the role of archaeal metabolite . It is also related to or classified as glycerol 1-phosphate(2-)  .


The molecule <smiles>[Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1</smiles> <smiles>[Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1</smiles> is an organic chloride salt having 3,7-diamino-5-phenylphenazin-5-ium as the counterion. It is commonly used for staining Gram negative bacteria red in smears to contrast with the blue Gram positive organisms. It has the role of photosensitizing agent . It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic chloride salt .


The molecule <smiles>O=C1C2=CC=C(OCC3N(CC)CCCC3)C=C2CN1C4C(=O)NC(=O)CC4</smiles> <smiles>O=C1C2=CC=C(OCC3N(CC)CCCC3)C=C2CN1C4C(=O)NC(=O)CC4</smiles> is A member of the class of isoindoles that is 2,3-dihydro-1H-isoindol-1-one substituted by 2,6-dioxopiperidin-3-yl and [(2R)-1-ethylpiperidin-2-yl]methoxy groups at positions 2 and 5, respectively. It is a molecular glue degrader of the WIZ transcription factor that induces fetal hemoglobin in eythroblasts, and a potential therapeutic agent for the treatment of Sickle cell disease. It is also related to or classified as isoindoles , aromatic ether , piperidones , tertiary amino compound , piperidines .


The molecule <smiles>COCCCCC(=O)c1ccccc1</smiles> <smiles>COCCCCC(=O)c1ccccc1</smiles> is 5-methoxyvalerophenone. Its functional parent is valerophenone . It is also related to or classified as aromatic ketone .


The molecule <smiles>CO[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)CO</smiles> is guanosine with the hydrogen on the hydroxyl at position C-3' substituted with a methyl group. It has a role as a metabolite.


The molecule <smiles>CCCCCCCC[NH3+]</smiles> <smiles>CCCCCCCC[NH3+]</smiles> is an alkylaminium that is the conjugate acid of octan-1-amine resulting from the protonation of the primary amino group; Major species at pH 7.3. It is a conjugate acid of octan-1-amine . It is also related to or classified as alkylaminium  .


The molecule <smiles>FC(F)(F)c1ccccc1</smiles> <smiles>FC(F)(F)c1ccccc1</smiles> is A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group. It has the role of solvent . It has the role of environmental contaminant . Its functional parent is fluoroform . It is also related to or classified as fluorohydrocarbon , (trifluoromethyl)benzenes .


The molecule <smiles>CCOP(=O)(OCC)SCC[N+](C)(C)C</smiles> is the phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an organic thiophosphate, a member of phosphocholines and a quaternary ammonium ion.


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](O)O[C@@H]2CO[C@@](C)(O[C@@H]12)C(O)=O</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](O)O[C@@H]2CO[C@@](C)(O[C@@H]12)C(O)=O</smiles> is A monosaccharide derivative that is beta-D-glucopyranose having a methyl group at the 3-position and a 1-carboxyethylidene group masking the 4-and 6-positions. Its functional parent is beta-D-glucose . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C(CCC)CC[NH3+]</smiles> <smiles>C(CCC)CC[NH3+]</smiles> is hexan-1-aminium. It is a conjugate acid of 1-hexanamine . It is also related to or classified as alkylaminium  .


The molecule <smiles>Oc1ccc(cc1)C(F)(F)F</smiles> <smiles>Oc1ccc(cc1)C(F)(F)F</smiles> is A member of the class of  (trifluoromethyl)benzenes  that is p-cresol in which the methyl group is perfluorinated. It is a metabolite of the drug fluoxetine. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is p-cresol . Its functional parent is (trifluoromethyl)benzene . It is also related to or classified as phenols  . It is also related to or classified as (trifluoromethyl)benzenes .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z,9Z)-octadecadienyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>OC(=O)CCCc1ccccc1</smiles> <smiles>OC(=O)CCCc1ccccc1</smiles> is A monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4.  It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of apoptosis inducer . Its functional parent is butyric acid . It is a conjugate acid of 4-phenylbutyrate . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>COC(=O)[C@@H](N)CS</smiles> <smiles>COC(=O)[C@@H](N)CS</smiles> is an L-cysteinyl ester resulting from the formal condensation of the carboxylic acid group of L-cysteine with methanol. It is used (as the hydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough. It has the role of mucolytic . Its functional parent is L-cysteine . Its functional parent is methanol . It is also related to or classified as thiol  .  It is also related to or classified as L-cysteinyl ester  . It is also related to or classified as primary amino compound .


The molecule <smiles>C(O)[C@@H]([NH3+])CCSC</smiles> <smiles>C(O)[C@@H]([NH3+])CCSC</smiles> is (S)-methioninol(1+). It is also related to or classified as primary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C([C@H]([C@@H](O)[C@H](CO)O)O)C[C@H]([C@]1(CC[C@@]2([C@]3(CC[C@@]4([C@]5(C[C@@H](CC([C@@]5(CC[C@]4([C@@]3(CC[C@@]12[H])C)C)[H])(C)C)C)C)[H])[H])C)[H])C</smiles> <smiles>C([C@H]([C@@H](O)[C@H](CO)O)O)C[C@H]([C@]1(CC[C@@]2([C@]3(CC[C@@]4([C@]5(C[C@@H](CC([C@@]5(CC[C@]4([C@@]3(CC[C@@]12[H])C)C)[H])(C)C)C)C)[H])[H])C)[H])C</smiles> is A hopanoid that consists of bacteriohopane-32,33,34,35-tetrol carrying an additional methyl substituent at the 2beta-position. It has the role of bacterial metabolite . Its functional parent is bacteriohopane-32,33,34,35-tetrol .  It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CC(=O)NCCCC(=O)CC(=O)[O-]</smiles> is a 3-oxo monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 6-acetamido-3-oxohexanoic acid.


The molecule <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC(=C5CC4)C(C)C)C)C)C)[H])C)[H])(C)C</smiles> <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC(=C5CC4)C(C)C)C)C)C)[H])C)[H])(C)C</smiles> is A triterpene consisting of hopane having a C=C double bond at the 17(21)-position. It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as triterpene  .


The molecule <smiles>OC[C@H]([C@H](CC)C)[NH3+]</smiles> <smiles>OC[C@H]([C@H](CC)C)[NH3+]</smiles> is (S)-isoleucinol(1+). It is also related to or classified as primary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a trisaccharide derivative that consists of 6-sulfated D-glucose having an alpha-L-fucosyl residue attached at position 3 and a beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a trisaccharide derivative and an oligosaccharide sulfate.


The molecule <smiles>[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1</smiles> <smiles>[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1</smiles> is an N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease  enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. It has the role of HIV protease inhibitor . It has the role of antiviral drug .  It is also related to or classified as sulfonamide  . It is also related to or classified as carbamate ester , furofuran .


The molecule <smiles>COCCCC\C(c1ccc(I)cc1)=N/OCCN</smiles> <smiles>COCCCC\C(c1ccc(I)cc1)=N/OCCN</smiles> is an oxime O-ether that is the (E)-O-(2-aminoethyl)oxime derived from 4'-iodo-5-methoxyvalerophenone. It is also related to or classified as 5-methoxyvalerophenone O-(2-aminoethyl)oxime .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a mycolic acid produced inter alia by Mycobacterium tuberculosis, the structure of which is heptacosanoic acid substituted at the alpha-carbon by a (14E)-33-hydroxy-1-[(icosan-2-yl)oxy]-1-oxotritriacont-14-en-33-yl chain.


The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A beta-D-glucosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite . Its functional parent is henicosanoic acid . Its functional parent is sphinga-4E,14Z-dienine . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>CCC(O)CCCCCCCCCO</smiles> <smiles>CCC(O)CCCCCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 10. It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as dodecanediol  .


The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-methionine.


The molecule <smiles>CCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is the C16 analogue of sphingosine. It has the role of mouse metabolite .  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


The molecule <smiles>CCCC(O)CCCCCCCCO</smiles> <smiles>CCCC(O)CCCCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 9. It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as dodecanediol  .


The molecule <smiles>CSCCC(=O)/C(=C/OP(=O)(O)O)/O</smiles> is a hydroxyalkyl phosphate, an oxoalkyl phosphate, an aliphatic sulfide and a methyl sulfide. It is a conjugate acid of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-). It is a tautomer of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate.


The molecule <smiles>COCCCC\C(c1ccc(Cl)cc1)=N/OCCN</smiles> <smiles>COCCCC\C(c1ccc(Cl)cc1)=N/OCCN</smiles> is clovoxamine. It has the role of antidepressant . It is also related to or classified as 5-methoxyvalerophenone O-(2-aminoethyl)oxime , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydodecanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxydodecanoic acid. It is a conjugate acid of a 2-hydroxydodecanoyl-CoA(4-).


The molecule <smiles>CCCCCCC(O)CCCCCO</smiles> <smiles>CCCCCCC(O)CCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 6. It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as dodecanediol  .


The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A galactosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite . Its functional parent is henicosanoic acid . Its functional parent is sphinga-4E,14Z-dienine . It is also related to or classified as galactosylceramide  .


The molecule <smiles>C1CCC(C1)=C1CCCC1</smiles> <smiles>C1CCC(C1)=C1CCCC1</smiles> is A member of the class of cyclopentanes that is cyclopentane substituted by a cyclopentylidene group at position 1. It is also related to or classified as cyclopentanes , ring assembly .


The molecule <smiles>CC1CN(CC(O1)C)C2CCCCCCCCCCC2</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a cyclododecyl group. It is a fungicide used for the control of powdery mildew, particularly in rose culture. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a tertiary amino compound, a macrocycle and a morpholine fungicide.


The molecule <smiles>C(CO)([NH3+])CCC</smiles> <smiles>C(CO)([NH3+])CCC</smiles> is 2-aminopentan-1-ol(1+). It is also related to or classified as primary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O)O)O</smiles> is a dimeric branched amino tetrasaccharide consisting of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine, having a further 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is an oligosaccharide sulfate and an amino tetrasaccharide. It is a conjugate acid of a 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-).


The molecule <smiles>[C@@]12([C@H](C1)C)N(C([C@@]3([C@@H](SC[C@@H](C(N([C@@]4([C@H](C4)C)C(OC[C@H](C(N[C@H](C(N3C)=O)C)=O)NC(C5=C(C=C6C(=N5)C=CC=C6)O)=O)=O)C)=O)N(C([C@@H](NC([C@@H](COC2=O)NC(C7=C(C=C8C(=N7)C=CC=C8)O)=O)=O)C)=O)C)SCC)[H])=O)C</smiles> <smiles>[C@@]12([C@H](C1)C)N(C([C@@]3([C@@H](SC[C@@H](C(N([C@@]4([C@H](C4)C)C(OC[C@H](C(N[C@H](C(N3C)=O)C)=O)NC(C5=C(C=C6C(=N5)C=CC=C6)O)=O)=O)C)=O)N(C([C@@H](NC([C@@H](COC2=O)NC(C7=C(C=C8C(=N7)C=CC=C8)O)=O)=O)C)=O)C)SCC)[H])=O)C</smiles> is A heterodetic cyclic peptide that is biosynthesised by an engineered strain of Escherichia coli. It has the role of Escherichia coli metabolite .   It is also related to or classified as dithioacetal  . It is also related to or classified as heterodetic cyclic peptide , monohydroxyquinoline .


The molecule <smiles>CC[C@@H](CO)[NH3+]</smiles> <smiles>CC[C@@H](CO)[NH3+]</smiles> is (2S)-2-aminobutan-1-ol(1+). It is also related to or classified as primary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)OC(C([O-])=O)C([O-])=O</smiles> <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)OC(C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of sinapoyltartronic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>COc1cc(OC)c2c(c1)oc(cc2=O)-c1ccccc1</smiles> <smiles>COc1cc(OC)c2c(c1)oc(cc2=O)-c1ccccc1</smiles> is A dimethoxyflavone that is the  5,7-dimethyl ether derivative of chrysin. It has the role of plant metabolite . Its functional parent is chrysin . It is also related to or classified as dimethoxyflavone .


The molecule <smiles>C[C@@H]1C(=O)C[C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose.


The molecule <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is the hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy. Its functional parent is octaethylene glycol . It is also related to or classified as hydroxypolyether  .


The molecule <smiles>CC(CCO)[NH3+]</smiles> <smiles>CC(CCO)[NH3+]</smiles> is 3-aminobutan-1-ol(1+). It is also related to or classified as primary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C#CC4=CC=CC=C4)C</smiles> is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It has a role as a retinoic acid receptor antagonist. It is a member of benzoic acids, a stilbenoid, a member of dihydronaphthalenes and an acetylenic compound.


The molecule <smiles>[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is pregn-4-en-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having (9Z)-3-hydroxyoctadecenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.


The molecule <smiles>[O-]C(=O)C(=O)CS</smiles> <smiles>[O-]C(=O)C(=O)CS</smiles> is the conjugate base of 3-mercaptopyruvic acid. It has the role of human metabolite . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CC(C(C)O)[NH3+]</smiles> <smiles>CC(C(C)O)[NH3+]</smiles> is 3-aminobutan-2-ol(1+). It is also related to or classified as secondary alcohol  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C/C/1=C\\CC[C@@]2([C@@H](O2)C[C@H]3[C@H]([C@H](/C(=C/CC1)/C)O)OC(=O)C3=C)CO</smiles> is a cembrane diterpenoid that is an epimer of sinularolide B at C-3. Isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle, a primary alcohol and a secondary alcohol.


The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)C(=O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)C(=O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> is 2-dehydroecdysone. Its functional parent is ecdysone . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 2-oxo steroid .


The molecule <smiles>CC1C2C=C(C3C2(C=C1C)C4(CO4)C(=O)OC3)C(=O)O.C1=CC=C(C=C1)CN</smiles> <smiles>CC1C2C=C(C3C2(C=C1C)C4(CO4)C(=O)OC3)C(=O)O.C1=CC=C(C=C1)CN</smiles> is AT 116, benzylamine salt. It is also related to or classified as organic molecular entity .


The molecule <smiles>Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1</smiles> <smiles>Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1</smiles> is A trihydroxyanthraquinone that is chrysazin with a methyl substituent at C-3. It has been isolated from Aloe vera and exhibits antiviral and anti-inflammatory activity. It has the role of antiviral agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is chrysazin . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)O</smiles> is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antimicrobial agent, an antineoplastic agent, an antiviral agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a naphthochromene, a member of phenols and a member of p-quinones.


The molecule <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC(=C5CC4)C(C)C)C)C)C)[H])C)[H])(C)C)C</smiles> <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC(=C5CC4)C(C)C)C)C)C)[H])C)[H])(C)C)C</smiles> is A triterpenoid that consists of hop-17(21)-ene carrying an additional methyl substituent at the 2beta-position. Its functional parent is hop-17(21)-ene . It is also related to or classified as hopanoid  .


The molecule <smiles>CC([NH3+])CO</smiles> <smiles>CC([NH3+])CO</smiles> is A primary ammonium ion resulting from the protonation of the amino group of 2-aminopropan-1-ol; major species at pH 7.3. It is a conjugate acid of 2-aminopropan-1-ol . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)O)C)C)(C)C)C</smiles> is the 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia. It has a role as an animal metabolite.


The molecule <smiles>c1csc(c1)-c1cccs1</smiles> <smiles>c1csc(c1)-c1cccs1</smiles> is A thiophene derivative that consists of two thiophene rings connected by a 2,2'-linkage. It is also related to or classified as 2,2'-bithiophenes .


The molecule <smiles>CC(=C)CC/C(=C/CC/C(=C/CC/C(=C\\CO)/C)/CO)/C(=O)O</smiles> is a diterpenoid isolated from the leaves of Smallanthus sonchifolius. It has a role as a plant metabolite. It is a diterpenoid, a dihydroxy monocarboxylic acid, an olefinic compound and a primary allylic alcohol.


The molecule <smiles>CCCC(O)CCCCCCO</smiles> <smiles>CCCC(O)CCCCCCO</smiles> is A diol that is decane substituted by hydroxy groups at position 1 and 7. It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as fatty alcohol  . It is also related to or classified as aliphatic alcohol  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>COc1cc([O-])cc2C(=O)c3cc(C)cc(O)c3C(=O)c12</smiles> <smiles>COc1cc([O-])cc2C(=O)c3cc(C)cc(O)c3C(=O)c12</smiles> is the conjugate base of questin arising from selective deprotonation of the 2-hydroxy group. It is also related to or classified as organic anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is an alpha,beta-unsaturated monocarboxylic acid, an amino disaccharide and a carbohydrate acid derivative.


The molecule <smiles>OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of D-galactopyranuronic acid, obtained by deprotonation of the carboxy group. It has the role of plant metabolite .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@H]1C</smiles> <smiles>CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@H]1C</smiles> is A macrolide antibiotic with formula C40H76N2O12. It is used for the treatment of of bovine respiratory disease caused by Mannheimia haemolytica, Pasteurella multocida, Histophilus somni and Mycoplasma bovis in beef and non-lactating dairy cattle. The compound is also licensed in Europe for the treatment of footrot in sheep caused by Dichelobacter nodosus and Fusobacterium nodosus. It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of 2-cis,6-trans-farnesyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC1=C(/N=N/C2=NC=CS2)C3=CC=CC=C3C=C1</smiles> <smiles>OC1=C(/N=N/C2=NC=CS2)C3=CC=CC=C3C=C1</smiles> is nSC139021 is a highly selective inhibitor for the growth of ERG-positive cancer cells.(MedChemExpress). It is also related to or classified as organic molecular entity .


The molecule <smiles>COc1cc(ccc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC</smiles> <smiles>COc1cc(ccc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC</smiles> is A tetramethoxyflavone that is  the 3,6,7,3'-tetramethyl ether derivative of quercetagetin. It has the role of antiviral agent . It has the role of plant metabolite . Its functional parent is quercetagetin . It is also related to or classified as dihydroxyflavone , tetramethoxyflavone .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O</smiles> is a glycosyloxyflavone that is myricetin with a beta-L-galactosyl residue attached at position 3. It has a role as a metabolite. It is a beta-L-galactoside, a monosaccharide derivative, a pentahydroxyflavone and a glycosyloxyflavone. It derives from a beta-L-galactose and a myricetin.


The molecule <smiles>CC(C)OC1=C(OC(=O)NCCCCCC(O)=O)C=CC=C1</smiles> <smiles>CC(C)OC1=C(OC(=O)NCCCCCC(O)=O)C=CC=C1</smiles> is PRNH. It has the role of hapten . It is also related to or classified as carbamate ester , monocarboxylic acid , aromatic ether .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion of beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.


The molecule <smiles>[NH3+]CCCCNO</smiles> <smiles>[NH3+]CCCCNO</smiles> is cation of N-hydroxyputrescine arising from protonation of the terminal amino groups; major microspecies at pH 7.3. Its functional parent is 1,4-butanediammonium . It is a conjugate acid of N-hydroxyputrescine . It is also related to or classified as N-substituted putrescine .


The molecule <smiles>CC(C)C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (R)-2-hydroxy-4-methylpentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxy-4-methylpentanoyl-CoA.


The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite . Its functional parent is docosanoic acid . Its functional parent is sphinga-4E,14Z-dienine . It is also related to or classified as galactosylceramide  .


The molecule <smiles>CC(C)OC1=C(OC(=O)NCCC(O)=O)C=CC=C1</smiles> <smiles>CC(C)OC1=C(OC(=O)NCCC(O)=O)C=CC=C1</smiles> is PRNP. It has the role of hapten . It is also related to or classified as beta-alanine derivative , carbamate ester , monocarboxylic acid , aromatic ether .


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[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[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-])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, phosphate and diphosphate OH groups of lipid A-core 1-diphosphate. It is a conjugate base of a lipid A-core 1-diphosphate.


The molecule <smiles>N=C=[Te]</smiles> <smiles>N=C=[Te]</smiles> is isotellurocyanic acid. It is a conjugate acid of tellurocyanate . It is also related to or classified as hydracid  .


The molecule <smiles>[TeH]C#N</smiles> <smiles>[TeH]C#N</smiles> is tellurocyanic acid. It is a conjugate acid of tellurocyanate . It is also related to or classified as hydracid  . It is also related to or classified as one-carbon compound .


The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O2</smiles> is a monosaccharide derivative of platensimycin isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of phenols, a monosaccharide derivative, a monocarboxylic acid, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.


The molecule <smiles>CC(C)OC1=C(OC(=O)NCCCC(O)=O)C=CC=C1</smiles> <smiles>CC(C)OC1=C(OC(=O)NCCCC(O)=O)C=CC=C1</smiles> is PRNB. It has the role of hapten . It is also related to or classified as carbamate ester , monocarboxylic acid , aromatic ether .


The molecule <smiles>Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)c2c1</smiles> <smiles>Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)c2c1</smiles> is A beta-D-glucoside in which the aglycone species is chrysophanol, the glycosidic linkage being to the hydroxy group at C-8. Its functional parent is chrysophanol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monohydroxyanthraquinone .


The molecule <smiles>CC(C)CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O</smiles> is a phosphosphingolipid that is 15-methylhexadecasphing-4-enine substituted at position 1 by a phosphocholine moiety It is a member of phosphocholines, a phosphosphingolipid and an ammonium betaine. It derives from a 15-methylhexadecasphing-4-enine. It is a conjugate base of a 15-methylhexadecasphing-4-enine-1-phosphocholine(1+).


The molecule <smiles>CC1(C)CC2=CC=CC(OC(=O)NCCCC(O)=O)=C2O1</smiles> <smiles>CC1(C)CC2=CC=CC(OC(=O)NCCCC(O)=O)=C2O1</smiles> is BFNB. It has the role of hapten . It is also related to or classified as carbamate ester , monocarboxylic acid , 1-benzofurans .


The molecule <smiles>C1=CC=C(C=C1)C(CN)O</smiles> is the simplest member of the class of phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class. It has a role as a human metabolite. It is a conjugate base of a phenylethanolaminium.


The molecule <smiles>CC1(C)CC2=CC=CC(OC(=O)NCCC(O)=O)=C2O1</smiles> <smiles>CC1(C)CC2=CC=CC(OC(=O)NCCC(O)=O)=C2O1</smiles> is BFNP. It has the role of hapten . It is also related to or classified as beta-alanine derivative , carbamate ester , monocarboxylic acid , 1-benzofurans .


The molecule <smiles>OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of beta-D-glucose 1-phosphate arising from deprotonation of both phosphate OH groups. It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)[C@H](C)CCCC(C)C</smiles> is the (9Z,12Z)-stereoisomer of cholesteryl octadeca-9,12-dienoate. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is linoleic acid . It is also related to or classified as CE(18:2)  . It is also related to or classified as cholesteryl octadeca-9,12-dienoate  .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O</smiles> is a D-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-altropyranose.


The molecule <smiles>CSC1=C(C)C=C(OC(=O)NCCC(O)=O)C=C1C</smiles> <smiles>CSC1=C(C)C=C(OC(=O)NCCC(O)=O)C=C1C</smiles> is MXNP. It has the role of hapten .     It is also related to or classified as methyl sulfide  . It is also related to or classified as beta-alanine derivative , carbamate ester , monocarboxylic acid , aryl sulfide .


The molecule <smiles>C=1(C2=C(C=C3C1OCO3)C[C@@H]([C@@H](CC4=C2C(=C(C(=C4)OC)OC)OC)C)C)OC</smiles> <smiles>C=1(C2=C(C=C3C1OCO3)C[C@@H]([C@@H](CC4=C2C(=C(C(=C4)OC)OC)OC)C)C)OC</smiles> is an organic heterotetracyclic compound that is found in Fructus Schisandrae and Schisandra chinensis. It has the role of antioxidant . It has the role of antilipemic drug . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It has the role of anti-asthmatic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It has the role of nephroprotective agent . It has the role of plant metabolite . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound , cyclic acetal .


The molecule <smiles>O=C(NC1=CC=C(C=C1)CC(NC)C)CCCCCS</smiles> <smiles>O=C(NC1=CC=C(C=C1)CC(NC)C)CCCCCS</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 6-sulfanylhexanoic acid with the primary amino group of 4-[(2S)-2-(methylamino)propyl]aniline. It has the role of hapten . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as thiol  . It is also related to or classified as benzenes , secondary amino compound , aromatic amide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(O)=O</smiles> is an octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. It has the role of plant metabolite . It has the role of Daphnia galeata metabolite . It has the role of algal metabolite . It is a conjugate acid of linoleate . It is also related to or classified as octadecadienoic acid , omega-6 fatty acid .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O</smiles> is 2-dehydro-L-idonic acid. Its functional parent is L-gulonic acid . Its functional parent is L-idonic acid . It is a conjugate acid of 2-dehydro-L-idonate . It is also related to or classified as ketoaldonic acid .


The molecule <smiles>C(CS(O)(=O)=O)N</smiles> <smiles>C(CS(O)(=O)=O)N</smiles> is an amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. It has the role of antioxidant . It has the role of nutrient . It has the role of radical scavenger . It has the role of glycine receptor agonist . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of 2-aminoethanesulfonate . It is also related to or classified as amino sulfonic acid .


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Mg+2]</smiles> is a magnesium salt composed of magnesium and dibasic citrate ions in a 1:1 ratio. It has a role as a laxative and a food acidity regulator. It contains a 3-carboxy-3-hydroxypentanedioate.


The molecule <smiles>CSC1=C(C)C=C(OC(=O)NCCCCCC(O)=O)C=C1C</smiles> <smiles>CSC1=C(C)C=C(OC(=O)NCCCCCC(O)=O)C=C1C</smiles> is MXNH. It has the role of hapten .    It is also related to or classified as methyl sulfide  . It is also related to or classified as carbamate ester , monocarboxylic acid , aryl sulfide .


The molecule <smiles>C1(=C(C=CC=C1)O)C(=O)[O-].C[N+](CCO)(C)C</smiles> <smiles>C1(=C(C=CC=C1)O)C(=O)[O-].C[N+](CCO)(C)C</smiles> is Choline salicylate. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC</smiles> is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z)-hexadecadienoyl and linoleoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Daphnia pulex metabolite. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.


The molecule <smiles>C1=CC=C(C(=C1)/C=C\\C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-glucoside consisting of cis-2-coumaric acid having a beta-D-glucosyl residue attached to the phenolic hydroxy group. It derives from a cis-2-coumaric acid. It is a conjugate acid of a 2-(beta-D-glucosyloxy)-cis-cinnamate.


The molecule <smiles>O=C1NC(=C([C@@H]2[C@@H]([C@@H](C(=O)O)NC2)CC(=O)O)C=C1)C(=O)O</smiles> <smiles>O=C1NC(=C([C@@H]2[C@@H]([C@@H](C(=O)O)NC2)CC(=O)O)C=C1)C(=O)O</smiles> is Acromelic acid B. It is also related to or classified as proline derivative , dicarboxylic acid , pyrrolidinecarboxylic acid .


The molecule <smiles>CSC1=C(C)C=C(OC(=O)NCCCC(O)=O)C=C1C</smiles> <smiles>CSC1=C(C)C=C(OC(=O)NCCCC(O)=O)C=C1C</smiles> is MXNB. It has the role of hapten .    It is also related to or classified as methyl sulfide  . It is also related to or classified as carbamate ester , monocarboxylic acid , aryl sulfide .


The molecule <smiles>OC(=O)[C@H]1CCC=N1</smiles> <smiles>OC(=O)[C@H]1CCC=N1</smiles> is A 1-pyrroline-5-carboxylic acid in which the chiral centre has R configuration. It is a conjugate acid of (R)-1-pyrroline-5-carboxylate . It is also related to or classified as 1-pyrroline-5-carboxylic acid  .


The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=C2C(=O)[C@@H]3CC[C@@H](C3)C2=O)O)Cl</smiles> is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The herbicide benzobicyclon hydrolysate is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1S,5R)-benzobicyclon hydrolysate.


The molecule <smiles>O=P(OCC[N+](C)(C)C)(OC[C@H](N)[C@@H](CCCCCCCCCCCCCCC)O)[O-]</smiles> <smiles>O=P(OCC[N+](C)(C)C)(OC[C@H](N)[C@@H](CCCCCCCCCCCCCCC)O)[O-]</smiles> is A phosphosphingolipid consisting of sphinganine having a phosphocholine group attached to its primary hydroxyl group. It has the role of marine metabolite . Its functional parent is sphinganine . It is also related to or classified as ammonium betaine , phosphosphingolipid , phosphocholines .


The molecule <smiles>NNC(=O)C1=CC=C(O)C=C1</smiles> <smiles>NNC(=O)C1=CC=C(O)C=C1</smiles> is A carbohydrazide obtained by formal condensation of the carboxy group of 4-hydroxybenzoic acid with hydrazine. Its functional parent is 4-hydroxybenzoic acid . It is also related to or classified as phenols  . It is also related to or classified as carbohydrazide  .


The molecule <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCCCCCCCC)=O)O)O)C(CCCCCCCCCCCCC)=O</smiles> <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCCCCCCCC)=O)O)O)C(CCCCCCCCCCCCC)=O</smiles> is 1-myristoyl-sn-glycero-3-phospho-(3'-myristoyl-1'-sn-glycerol)(1-). Its functional parent is tetradecanoate . It is also related to or classified as (R,S)-2,2'-lysobisphophatidate(1-)  .


The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)lactic acid; major species at pH 7.3. It is a conjugate base of a 3-(3,4-dihydroxyphenyl)lactic acid.


The molecule <smiles>Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1</smiles> <smiles>Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1</smiles> is chrysophanol-9-anthrone. Its functional parent is anthralin . It is also related to or classified as anthracenes .


The molecule <smiles>OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> is the pyranose form of D-mannonic acid. It is also related to or classified as D-mannonic acid  .


The molecule <smiles>CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)O/N=C(/C)\\SC</smiles> is a carbamate ester and an ethyl ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> is A 2-aminooctadecane-1,3-diol having (2S,3R)-configuration. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 2-aminooctadecane-1,3-diol  .


The molecule <smiles>CC(C)C1CCC2(C1)C(C)CCCC2C</smiles> <smiles>CC(C)C1CCC2(C1)C(C)CCCC2C</smiles> is vetispirane.  It is also related to or classified as sesquiterpene  . It is also related to or classified as spiro compound , terpenoid fundamental parent .


The molecule <smiles>C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl.Cl</smiles> is a hydrochloride obtained by combining tipiracil with one equivalent of hydrochloric acid. Used in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is a hydrochloride and an iminium salt. It contains a tipiracil(1+).


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C</smiles> is hopane. It is also related to or classified as triterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>[O-]C(=O)CCCc1ccccc1</smiles> <smiles>[O-]C(=O)CCCc1ccccc1</smiles> is A carboxylic acid anion obtained by the removal of proton from the carboxy group of  4-phenylbutyric acid. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>CCCCCCCCC(O)CCCO</smiles> <smiles>CCCCCCCCC(O)CCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 4. It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as dodecanediol  .


The molecule <smiles>Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O</smiles> <smiles>Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O</smiles> is A pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 1,3-dihydroxyisobutyl group. Its functional parent is thymine . It is also related to or classified as pyrimidone .


The molecule <smiles>C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C</smiles> is a p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. It has a role as an antipruritic drug, an antitussive and an antispasmodic drug. It is an enantiomer of a (+)-menthol.


The molecule <smiles>CCCCCCCCCC(O)CCO</smiles> <smiles>CCCCCCCCCC(O)CCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 3. It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as dodecanediol  .


The molecule <smiles>Nc1ccccc1</smiles> <smiles>Nc1ccccc1</smiles> is A primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens.  It is also related to or classified as primary arylamine  . It is also related to or classified as anilines .


The molecule <smiles>C1=C(OC(=C1)C(=O)OCCO)C(=O)[O-]</smiles> is an ionic polymer resulting from the deprotonation of the terminal carboxy groups of poly(2,5-ethylene furandicarboxylate) polymer. The structure of the conjugated acid CHEBI:55310 is not following the current format It is a conjugate base of a poly(2,5-ethylene furandicarboxylate).


The molecule <smiles>CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid. Its functional parent is succinate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>OC(=O)C1=CC2=CC(O)=C(O)C=C2C(=N1)C(=O)C1=CC=C(O)C(O)=C1</smiles> <smiles>OC(=O)C1=CC2=CC(O)=C(O)C=C2C(=N1)C(=O)C1=CC=C(O)C(O)=C1</smiles> is an isoquinoline substituted by 3,4-dihydroxybenzoyl, carboxy, hydroxy, and hydroxy groups at positions 1, 3, 6, and 7, respectively. It is a potent inhibitor of insulin-like growth factor-1 binding protein (IGFBP). It has the role of insulin-like growth factor-binding protein inhibitor . It is also related to or classified as isoquinolines , benzenediols , tetrol , hydroxy monocarboxylic acid , aromatic ketone .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C([O-])=O</smiles> is pentaanion of (3S)-citramalyl-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 citramalyl-CoA(5-)  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O[C@H]3[C@@H]([C@@](CO3)(C)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@H]4O[C@@H]5[C@H]([C@H](CO[C@H]5OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(C[C@H]([C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)C)O)C)[C@@H]6CC(CC7)(C)C)C)O)O)C)O)O)O)O)O)O</smiles> is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid.


The molecule <smiles>C1=CC(=CC=C1CC(=O)NCC(=O)O)O</smiles> is phenylacetylglycine hydroxylated at the phenyl C-4 position. It has a role as a mouse metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It derives from a phenylacetylglycine.


The molecule <smiles>CCCCCCCC(O)CCCCO</smiles> <smiles>CCCCCCCC(O)CCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 5. It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as dodecanediol  .


The molecule <smiles>I[I+]</smiles> <smiles>I[I+]</smiles> is diiodine(.1+). It is also related to or classified as inorganic radical cation , diatomic iodine .


The molecule <smiles>[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1</smiles> <smiles>[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1</smiles> is A benzodioxole that consists of piperidine bearing 1,3-benzodioxol-5-yloxy)methyl and 4-fluorophenyl substituents at positions 3 and 4 respectively; the (3S,4R)-diastereomer. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has the role of antidepressant . It has the role of anxiolytic drug . It has the role of P450 inhibitor . It has the role of hepatotoxic agent . It has the role of serotonin uptake inhibitor .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , aromatic ether , benzodioxoles .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@H](CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has a role as an epitope.


The molecule <smiles>CC(=O)O.C(=N)(N)N</smiles> <smiles>CC(=O)O.C(=N)(N)N</smiles> is an organic salt obtained by combining guanidine with one molar equivalent of acetic acid. It is also related to or classified as organic salt .


The molecule <smiles>CCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetradecanol .


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.[Ru+2]</smiles> is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome.


The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> is A macrolide antibiotic with formula C46H80N2O13. It is used for the treatment of respiratory disease in cattle at high risk of developing bovine respiratory disease associated with Mannheimia haemolytica. It has the role of antibacterial drug . It has the role of calcium channel blocker . It has the role of cardiotoxic agent .  It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .


The molecule <smiles>CC(C)CCCCCCCCCCCCC(=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 3-oxoisooctadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisooctadecanoyl-CoA.


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]([C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)[C@@H](C(=O)O2)CO</smiles> is a iridoid monoterpenoid isolated from the aerial parts of Verbena litoralis and shown to possess stimulating effects on nerve growth factor. It has a role as a metabolite and a nerve growth factor stimulator. It is an iridoid monoterpenoid, a monoterpene glycoside, a cinnamate ester, a gamma-lactone and a beta-D-glucoside. It derives from a trans-caffeic acid.


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)O)OO</smiles> is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine, a lipid hydroperoxide and a N-(fatty acyl)-L-alpha-amino acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate.


The molecule <smiles>CC1=CC(=C(CO)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)OC)O)O</smiles> <smiles>CC1=CC(=C(CO)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)OC)O)O</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C1=C(O)C(=O)C(C2=CNC3=CC=CC=C23)=C(O)C1=O</smiles> <smiles>CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C1=C(O)C(=O)C(C2=CNC3=CC=CC=C23)=C(O)C1=O</smiles> is A bisindole alkaloid that is quinone bearing two hydroxy substituents at position 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a 1,1-dimethylallyl group at position 2; major microspecies at pH 7.3. It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of Aspergillus metabolite . It is a conjugate acid of asterriquinone C1(1-) . It is also related to or classified as dihydroxy-1,4-benzoquinones , asterriquinones , olefinic compound .


The molecule <smiles>CCC(=O)NC[C@@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> <smiles>CCC(=O)NC[C@@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-37421. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1C[C@H](N(C1)C(=[NH2+])N)O</smiles> <smiles>C1C[C@H](N(C1)C(=[NH2+])N)O</smiles> is major microspecies at pH 7.3. Its functional parent is N-hydroxyputrescine . It is also related to or classified as aldehyde  . It is also related to or classified as pyrrolidines .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)O)C)C(=O)[O-]</smiles> is a steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of N-acetyl-beta-muramic acid 6-phosphate. It is also related to or classified as N-acetylmuramate 6-phosphate  .


The molecule <smiles>CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of bumadizone, obtained by deprotonation of the carboxy group. It is a conjugate base of a bumadizone.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N</smiles> is a purine nucleoside in which adenine is attached to xylofuranose via a beta-N(9)-glycosidic bond. It derives from an adenine.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 4-chloro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a flavan-3,3',4,4',5,5',7-heptol that has (2R,3S,4S) configuration. It has a role as a metabolite. It is a flavan-3,3',4,4',5,5',7-heptol, a leucoanthocyanidin and a (2R,3S,4S)-leucoanthocyanidin. It derives from a (+)-gallocatechin.


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


The molecule <smiles>CCCCC[C@H]1/C(=C/C=C\\CCCCCCCC(=O)[O-])/O1</smiles> is a long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid arising from deprotonation of the carboxylic acid function. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid.


The molecule <smiles>C1CC1C(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1C(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-1-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the conjugate base of 2-amino-2-deoxy-D-glucopyranose 6-phosphate. It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CC[C@]23[C@H]([C@]1(C)C/C=C(/C)\\C=C)C[C@H](C=C2[C@H](O[C@H]3OC(=O)C)OC(=O)C)O</smiles> is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.


The molecule <smiles>C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also octadecanoyl. It is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate and a phosphatidic acid. It is a conjugate acid of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-).


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (6R,7S,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCN=C(N)N)C</smiles> <smiles>O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCN=C(N)N)C</smiles> is 23-(6-methyl)heptanoic acid demalonylazalomycin F3a ester. It is also related to or classified as macrolide  .


The molecule <smiles>C([C@H](/C=C/C(=O)C(=O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid that is pent-3-ene-1,2,5-tricarboxylic acid carrying an oxo substituent at position 5 (the 2R,3E-stereoisomer). It is a conjugate acid of a (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate.


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@]6([C@H](C(=CC=C6C(=N5)C=C1N2)C(=O)O)C(=O)O)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C</smiles> is 2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2S,2(1)R-enantiomer). It is a tetracarboxylic acid and a beta-substituted porphyrin. It is an enantiomer of a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.


The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)C(=O)NC4=CC=CC(=C4)C(=O)[O-])C(=O)[O-])[C@@H](C)O</smiles> is the mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem. It is a conjugate base of an ertapenem.


The molecule <smiles>C[C@H](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>C[C@H](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 tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of human metabolite . It is also related to or classified as short-chain (3S)-hydroxy fatty acyl-CoA(4-)  .


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)C(=O)NC3CCCCC3</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)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H](C([O-])=O)NC(N)=O)C1=CC=CC=C1</smiles> <smiles>C([C@@H](C([O-])=O)NC(N)=O)C1=CC=CC=C1</smiles> is an L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a carbamoyl group; major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid  .


The molecule <smiles>[He]</smiles> <smiles>[He]</smiles> is helium(0). It has the role of NMR chemical shift reference compound . It has the role of food packaging gas . It is also related to or classified as monoatomic helium .


The molecule <smiles>C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It is isolated from the leaves of the Chinese sweet tea Lithocarpus polystachyus and exhibits significant anti-hyperglycemic, anti-oxidative and anti-inflammatory properties. It has a role as an anti-inflammatory agent, a sweetening agent, an antioxidant and a plant metabolite. It is an aryl beta-D-glucoside, a member of dihydrochalcones and a monosaccharide derivative. It derives from a phloretin.


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1NC(C)=O)C([O-])=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetylmuramic acid 6-phosphate. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C#N</smiles> is a pyrrolopyrimidine that is 7-deazaguanine substituted at position 7 by a cyano group. It has a role as an Escherichia coli metabolite. It is a pyrrolopyrimidine and a nitrile. It derives from a 7-carboxy-7-deazaguanine.


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCCCC(=O)O</smiles> is a docosanoid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid and an oxo fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoate.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(C(C(C4=CNC5=CC=CC=C45)=C(C3=O)[O-])=O)O</smiles> <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(C(C(C4=CNC5=CC=CC=C45)=C(C3=O)[O-])=O)O</smiles> is A bisindole alkaloid that is quinone bearing two hydroxy substituents at position 2 and 5 and two indol-3-yl groups at positions 3 and 6; major microspecies at pH 7.3. It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as bisindole alkaloid .


The molecule <smiles>C[C@H](CO)C(=O)[O-]</smiles> is the anion formed by loss of a proton from the carboxy group of (R)-3-hydroxyisobutyric acid; major microspecies at pH 7.3. It is a conjugate base of a (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID. It is an enantiomer of a (S)-3-hydroxyisobutyrate.


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-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(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[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)([C@H](CC(=O)C3(C)C)O)C</smiles> is a phytocassane that is (+)-phytocassane C in which the hydroxy group at position 3 has been oxidised to the give corresponding ketone. It is a diketone and a phytocassane.


The molecule <smiles>C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N</smiles> is an L-phenylalanine derivative in which the phenyl group of L-phenylalanine is replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a human metabolite and a mouse metabolite. It is a L-phenylalanine derivative and a member of 1,2-benzoquinones. It is a tautomer of a L-dopaquinone zwitterion.


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,10R)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-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>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a sphingomyelin 40:1 obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.


The molecule <smiles>CC1=C(OC(=N1)C)C(=O)NC2=CC(=C(C=C2)F)C3=NN4C=C(C=NC4=N3)C5=CC=CC=N5</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2,4-dimethyl-1,3-oxazole-5-carboxylic acid with the aromatic amino group of 4-fluoro-3-[6-(pyridin-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline. A proteasome inhibitor known to be active against the three parasites that cause Chagas disease, leishmaniasis and sleeping sickness. It has a role as a proteasome inhibitor and an antileishmanial agent. It is a member of triazolopyrimidines, a member of pyridines, a member of monofluorobenzenes, a member of 1,3-oxazoles, a ring assembly and an aromatic amide.


The molecule <smiles>CCCCC(C(=O)O)O</smiles> is a hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2. It has a role as an animal metabolite. It derives from a hexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoate.


The molecule <smiles>OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1</smiles> <smiles>OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1</smiles> is A gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has the role of geroprotector . It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of neuroprotective agent . It has the role of Hsp90 inhibitor . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is (-)-epigallocatechin .   It is also related to or classified as flavans  . It is also related to or classified as polyphenol , gallate ester .


The molecule <smiles>C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)O)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid substituted by hydroxy groups at positions 4 and 5. It has a role as an indicator. It is a naphthalenesulfonic acid and a member of naphthalenediols.


The molecule <smiles>C=CC(C1=C(C2=CC=CC=C2N1)C=3C(C(=C(C4=CNC5=CC=CC=C45)C(C3[O-])=O)O)=O)(C)C</smiles> <smiles>C=CC(C1=C(C2=CC=CC=C2N1)C=3C(C(=C(C4=CNC5=CC=CC=C45)C(C3[O-])=O)O)=O)(C)C</smiles> is conjugate base of asterriquinone C1; major microspecies at pH 7.3. It is also related to or classified as asterriquinones .


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C</smiles> is a triterpene glycoside that is lanost-8-ene substituted by a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as an EC 3.4.21.1 (chymotrypsin) inhibitor and a plant metabolite. It is a beta-D-glucoside, a tetracyclic triterpenoid and a triterpenoid saponin.


The molecule <smiles>O=C(C=1C(CC=CC1C)(C)C)/C=C\C</smiles> <smiles>O=C(C=1C(CC=CC1C)(C)C)/C=C\C</smiles> is (Z)-beta-damascenone.   It is also related to or classified as enone  . It is also related to or classified as cyclic monoterpene ketone , apo carotenoid monoterpenoid .


The molecule <smiles>O[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>O[C@@H](CC(O)=O)C(O)=O</smiles> is an optically active form of malic acid having (S)-configuration. It has the role of geroprotector . It is a conjugate acid of (S)-malate(2-) . It is also related to or classified as malic acid  .


The molecule <smiles>CC(C)[C@@H](C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)C4CCCCC4)NC(=O)C</smiles> is a synthetic pentapeptide comprising N-acetyl-L-valine (Ac-Val), N-cyclohexylglycine (Chg), L-arginine (Arg), (2S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic)and L-phenylalaninamide (Phe-NH2) residues coupled in sequence.


The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8S,9S,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO</smiles> is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, a member of bromobenzenes, a member of monofluorobenzenes, a hydroxamic acid ester and a secondary amino compound.


The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1[C@@](CC[C@H]2O)(C)O)CC(C)(C)O</smiles> is a sesqiterpenoid that is octahydro-1H-indene which is substituted by a 2-hydroxy-2-methylpropyl group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has been isolated from various Homalomena species. It has a role as a plant metabolite. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol, a tertiary alcohol and a triol. It derives from an oppsit-4(15)-ene-1beta,11-diol.


The molecule <smiles>CC1=CC(=C(C)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)OC)O)O</smiles> <smiles>CC1=CC(=C(C)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)OC)O)O</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-37434. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O)OC(COS(=O)(=O)O)C(C2=CC(=C(C=C2)O)OC)O</smiles> is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a monomethoxybenzene, a member of phenols and a secondary alcohol. It has a role as a plant metabolite. It derives from a ferulic acid and a guaiacylglycerol.