The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A sapogenin that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3 and 23 (the 3beta stereoisomer). It has the role of plant metabolite . Its functional parent is oleanolic acid . It is a conjugate acid of hederagenin(1-) .  It is also related to or classified as sapogenin  . It is also related to or classified as pentacyclic triterpenoid , dihydroxy monocarboxylic acid .


The molecule <smiles>CC\C=C/C=C/O\C=C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C=C/O\C=C\C=C/CCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of etherolenic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxa fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. Its functional parent is isomaltose . Its functional parent is alpha-lactose . It is also related to or classified as trisaccharide .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCSC)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)propionic acid. It derives from a 3-(methylthio)propionic acid. It is a conjugate acid of a 3-(methylthio)propanoyl-CoA(4-).


The molecule <smiles>[O-]C(=O)COP([O-])([O-])=O</smiles> <smiles>[O-]C(=O)COP([O-])([O-])=O</smiles> is trianion of 2-phosphoglycolic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)[14CH3])O)(C)O)C)C)O)(C)O</smiles> is a (14)C-modified compound that is erythromycin A in which one of the methyl groups of the dimethylnitrilo group has a (14)C label. It is used in a breath test to detect liver cytochrome P450 enzyme (CYP3A4) activity in humans. It has a role as a probe. It is an erythromycin, a cyclic ketone and a (14)C-modified compound.


The molecule <smiles>CCCCCCCC(=O)C([O-])=O</smiles> <smiles>CCCCCCCC(=O)C([O-])=O</smiles> is the anion of 2-oxononanoic acid. Its functional parent is nonanoate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCN2N(C1)C(SC2=NC3=C(C=C(C(=C3)SCC(=O)O)Cl)F)=O</smiles> <smiles>C1CCN2N(C1)C(SC2=NC3=C(C=C(C(=C3)SCC(=O)O)Cl)F)=O</smiles> is A thiadiazolopyridazine that is 3-iminotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-one in which the exocyclic nitrogen has been substituted by a 5-[(carboxymethyl)thio]-4-chloro-2-fluorophenyl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding methyl ester proherbicide, fluthiacet-methyl) for the control of broad-leaved weeds in crops such as maize and soya. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as organic sulfide  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monocarboxylic acid , thiadiazolopyridazine , monochlorobenzenes .


The molecule <smiles>NC1CCCCNC1=O</smiles> <smiles>NC1CCCCNC1=O</smiles> is an  amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine. Its functional parent is epsilon-caprolactam . It is also related to or classified as amino acid amide , caprolactams .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of luteolin 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C[C@H](N)[C@H](N)CCCCCC(O)=O</smiles> <smiles>C[C@H](N)[C@H](N)CCCCCC(O)=O</smiles> is the isomer of 7,8-diaminononanoic acid having (R)- and (S)- configurations at C-7 and C-8, respectively; an intermediate in the biosynthetic pathway of biotin. As biotin is made exclusively in plants and microorganisms, both the chemical structure and biosynthetic enzymes of DAPA are targets for the development of herbicides and antimicrobial drugs. It is also related to or classified as 7,8-diaminononanoic acid  .


The molecule <smiles>CCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is the C16 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a hexadecasphing-4-enine(1+).


The molecule <smiles>CC(C)CCC[C@](C)(O)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C</smiles> <smiles>CC(C)CCC[C@](C)(O)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C</smiles> is 5alpha-cholesta-9(11)-en-3beta, 20beta-diol. It has the role of antibacterial agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as C27-steroid , 20-hydroxy steroid .


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide comprising four D-mannose residues joined by beta(1->2) linkages. It has the role of epitope . It is also related to or classified as mannotetraose , (1->2)-beta-D-mannooligosaccharide .


The molecule <smiles>CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O</smiles> is a semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It has a role as an antiinfective agent. It is a homodetic cyclic peptide, an echinocandin, a semisynthetic derivative and an antibiotic antifungal drug. It derives from a pneumocandin B0.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)[C@H]2C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)[C@H]2C</smiles> is cycloeucalenol.   It is also related to or classified as 3beta-sterol  . It is also related to or classified as pentacyclic triterpenoid , phytosterols .


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (4S,7R,8S)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> <smiles>[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid. The major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(C)[C@]\\1(CCC2=C[C@@H](CC(=C)[C@@H](CC[C@](/C=C1)(C)O)O)OC2=O)O</smiles> is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=C(O)C=C1)C([O-])=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=C(O)C=C1)C([O-])=O</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-enkephalin. Major species at pH 7.3. It is also related to or classified as peptide zwitterion .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O</smiles> is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite and a rat metabolite. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from a 17beta-estradiol.


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)CC4CC4</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)CC4CC4</smiles> is N-[(3S,9R,10S)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.


The molecule <smiles>OC(=O)Cc1cccc2ccccc12</smiles> <smiles>OC(=O)Cc1cccc2ccccc12</smiles> is A naphthylacetic acid substituted by a carboxymethyl group at position 1. It has the role of synthetic auxin . It is a conjugate acid of 1-naphthaleneacetate . It is also related to or classified as naphthylacetic acid .


The molecule <smiles>CSCC[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-methionine and glycine residues. It has a role as a metabolite. It derives from a L-methionine and a glycine.


The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8R,9S,10S)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O</smiles> <smiles>C[C@@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-D-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has the role of epitope . It has the role of antigen . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CCCC1C(O1)C/C=C\\CCCCCO)CCCC(=O)O</smiles> is an octadecanoid that is 9,10-epoxy-(12Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an octadecanoid, an omega-hydroxy fatty acid and an epoxy fatty acid. It derives from a linoleic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxy-(12Z)-octadecenoate.


The molecule <smiles>CCCCCCCCCCC1=C(C(=C(C(=C1O)OC)OC)O)C</smiles> is a member of the class of hydroquinones that is 2,3-dimethoxyhydroquinone in which the hydrogens at positions 5 and 6 have been replaced by a methyl group and a decyl group. It is a member of hydroquinones and a member of methoxybenzenes.


The molecule <smiles>C(CCCCCCO)CCCCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 15-hydroxypentadecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 15-hydroxypentadecanoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C#CC(=O)O</smiles> is a terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond. It has a role as a xenobiotic metabolite. It is an acetylenic fatty acid, a monounsaturated fatty acid, a short-chain fatty acid, a terminal acetylenic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a propynoate.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C3CC3)CN(C)C(=O)CC4CC4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C3CC3)CN(C)C(=O)CC4CC4</smiles> is LSM-42400. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]\\1CC[C@@H]2/C1=C\\[C@]3(CCC([C@@H]3C/C=C(\\C2)/C)(C)C)C</smiles> is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is a diterpene, a carbotricyclic compound and a polycyclic olefin.


The molecule <smiles>OC(=O)C1NCCN(C1C(O)=O)C(=O)C1=CC=C2C(C=CC3=C2C=CC=C3)=C1</smiles> <smiles>OC(=O)C1NCCN(C1C(O)=O)C(=O)C1=CC=C2C(C=CC3=C2C=CC=C3)=C1</smiles> is A 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid that has 2R,3S-configuration. It has the role of NMDA receptor antagonist . It is also related to or classified as 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid  .


The molecule <smiles>[H]C(=O)C[C@H](N)C([O-])=O</smiles> <smiles>[H]C(=O)C[C@H](N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of L-aspartic 4-semialdehyde, arising from deprotonation of the carboxy group. Its functional parent is L-aspartate(1-) . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC</smiles> is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a myricetin.


The molecule <smiles>C1=CN=C(C=N1)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of pyrazine-2-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a pyrazine-2-carboxylic acid.


The molecule <smiles>C[C@@H](CC(=O)NC(=O)C1=CNC(=CC1=O)CC2=CC=CC=C2)C(=O)O</smiles> is a member of the class of 4-pyridones that is aspernigrin A (2-benzyl-4-pyridone-5-carboxamide) in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger and several other Aspergillus species. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyridones. It derives from an aspernigrin A.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)CO)O)CO)O)O</smiles> is a glycosyl alditol consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucitol joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a lactitol, a N-acetyl-beta-D-glucosamine and a beta-D-GlcpNAc-(1->3)-beta-D-Galp.


The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of Arg-Phe; major species at pH 7.3. It is a conjugate acid of Arg-Phe . It is also related to or classified as peptide cation .


The molecule <smiles>CCN(CC)C[C@H](CNC1=C2C(=C(C=C1)NC[C@H]3CO3)C(=O)C4=CC=CC=C4C2=O)O</smiles> is a member of the class of anthraquinone that is 1,4-diamino-9,10-anthraquinone in which the two amino groups are carrying 3-(diethylamino)-2-hydroxypropyl and (oxiran-2-yl)methyl substituents. It exhibits anti-cancer properties. It has a role as an antineoplastic agent and an apoptosis inducer. It is an anthraquinone, an epoxide, a tertiary amino compound, a secondary amino compound and a secondary alcohol. It derives from a 9,10-anthraquinone.


The molecule <smiles>C[C@H](CC/C=C(\\C)/C=O)/C=C/O</smiles> is an 8-oxocitronellyl enol in which the chiral centre has R configuration. It is an enantiomer of a (S)-8-oxocitronellyl enol.


The molecule <smiles>[H]C(=O)C[C@H](N)C(O)=O</smiles> <smiles>[H]C(=O)C[C@H](N)C(O)=O</smiles> is L-aspartic 4-semialdehyde. It has the role of Saccharomyces cerevisiae metabolite . It has the role of bacterial metabolite . It is a conjugate acid of L-aspartate 4-semialdehyde . It is also related to or classified as aldehydic acid .


The molecule <smiles>COC1=C(C=C(C=C1)C(=O)O)OC</smiles> is a member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3. It has a role as a plant metabolite and an allergen. It derives from a hydride of a benzoic acid.


The molecule <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is N-[[(2S,3R,4S)-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C([C@@H]1C(C(C(C(O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is the organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3. It is a conjugate base of a D-hexopyranose 6-phosphate.


The molecule <smiles>OC(CC#N)C1=CC=CC=C1</smiles> <smiles>OC(CC#N)C1=CC=CC=C1</smiles> is A nitrile that is 3-phenylpropionitrile in which one of the methylene hydrogens at position 3 is replaced by a hydroxy group. Its functional parent is 3-phenylpropionitrile . It is also related to or classified as nitrile  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>C1=CC=C2C=[O+]C=CC2=C1</smiles> is an organic cation that is isochromene with a protonated oxygen. It is a mancude organic heterobicyclic parent and an organic cation. It derives from a hydride of a 3H-isochromene and a 1H-isochromene.


The molecule <smiles>COC1=C(C=CC(=C1C(=O)O)Cl)Cl</smiles> is a methoxybenzoic acid that is O-methylsalicylic acid substituted by chloro groups at positions 3 and 6. It has a role as a xenobiotic, an environmental contaminant, a herbicide, a synthetic auxin and an agrochemical. It is a methoxybenzoic acid and a dichlorobenzene. It is a conjugate acid of a 3,6-dichloro-2-methoxybenzoate.


The molecule <smiles>CCN1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(OC3=CC4=C(NC(=O)C4)C=C3)=C2)C(F)(F)F)CC1</smiles> <smiles>CCN1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(OC3=CC4=C(NC(=O)C4)C=C3)=C2)C(F)(F)F)CC1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid with the amino group of 5-(5-amino-2-methylphenoxy)-1,3-dihydro-2H-indol-2-one. It is a potent inhibitor of discoidin domain receptor tyrosine kinase 1 and 2 (DDR1/2) with IC50 = 105 nM and 413 nM, respectively. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , aromatic ether , oxindoles , N-alkylpiperazine , (trifluoromethyl)benzenes .


The molecule <smiles>C[C@H](CCO)O</smiles> is a butane-1,3-diol of R-configuration. It is an enantiomer of a (S)-butane-1,3-diol. It derives from a hydride of a butane.


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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)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 the glycolipid moiety of the lipopolysaccharide produced by E. coli. It has a role as an Escherichia coli metabolite. It is a lipid A, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A(4-) (E. coli).


The molecule <smiles>CCS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4</smiles> <smiles>CCS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4</smiles> is (6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-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>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N1CC2(C1)[C@@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> <smiles>CC(=O)N1CC2(C1)[C@@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is 3-[4-[(2S,3R)-6-acetyl-2-(hydroxymethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[H]C(=O)COCCOCCOCCOCCOCCOCCO</smiles> <smiles>[H]C(=O)COCCOCCOCCOCCOCCOCCO</smiles> is A hydroxypolyether aldehyde comprising hexaethylene glycol having one of the terminal hydroxy groups substituted by formylmethoxy. Its functional parent is hexaethylene glycol . It is also related to or classified as hydroxypolyether aldehyde .


The molecule <smiles>C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)[C@H](C4=CC(=CC(=C4)F)F)O</smiles> is a dibenzoazepine that is 5,7-dihydro-6H-dibenzo[b,d]azepin-6-one which is substituted at the 7 pro-S position by the C-terminal carboxamide nitrogen of N(2)-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-L-alaninamide. It is a potent, cell permeable and selective gamma-secretase inhibitor. It has been tested as a possible treatment for Alzheimer's disease and shows promise for its potential to counteract severe hearing loss. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dibenzoazepine, a difluorobenzene, a lactam and a secondary alcohol.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)NCCO</smiles> is a fatty amide obtained by the formal condensation of (11Z,14Z)-eicosadienoic acid with ethanolamine. It has a role as a metabolite. It is a N-acylethanolamine, a fatty amide and a N-(polyunsaturated fatty acyl)ethanolamine. It derives from an (11Z,14Z)-icosadienoic acid.


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


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a UDP-L-arabinose in which the arabinose has the arabinopyranose form with beta-configuration at the anomeric centre. It is a conjugate acid of an UDP-beta-L-arabinopyranose(2-).


The molecule <smiles>CC(=O)C(C)=NO</smiles> <smiles>CC(=O)C(C)=NO</smiles> is A ketoxime obtained via formal condensation of butane-2,3-dione with hydroxylamine. It is a reversible myosin ATPase inhibitor. It has the role of cholinesterase reactivator . It has the role of chromogenic compound . It has the role of EC 3.6.1.3 (adenosinetriphosphatase) inhibitor . It is also related to or classified as ketoxime  .


The molecule <smiles>[H][C@@]12CCCCC[C@@](C)([C@H]1N)c1cc(O)ccc1C2</smiles> <smiles>[H][C@@]12CCCCC[C@@](C)([C@H]1N)c1cc(O)ccc1C2</smiles> is (7S,8S)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patients already dependent on other opioids, and its clinical application is limited by side effects such as dizziness. It has the role of opioid analgesic . It is also related to or classified as phenols  . It is also related to or classified as primary amino compound .


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


The molecule <smiles>C[C@H](CCCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (E)-hexadec-2-enoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hexadec-2-enoic acid.


The molecule <smiles>COCCOCCOCCOCCOCCOCCO</smiles> <smiles>COCCOCCOCCOCCOCCOCCO</smiles> is hexaethylene glycol monomethyl ether. Its functional parent is hexaethylene glycol . It is also related to or classified as hydroxypolyether  .


The molecule <smiles>COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O</smiles> is a member of the class of cinnamamides that is an enamide obtained by the formal condensation of ferulic acid with 4'-O-methyldopamine. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of cinnamamides, a member of guaiacols and a secondary carboxamide. It derives from a ferulic acid.


The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3CCOCC3)CO)C4=CC=CC=C4</smiles> <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3CCOCC3)CO)C4=CC=CC=C4</smiles> is (2R,3R)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[Se]CCC(N)C(O)=O</smiles> <smiles>C[Se]CCC(N)C(O)=O</smiles> is A selenoamino acid that is the selenium analogue of methionine. It has the role of plant metabolite . It is also related to or classified as selenoamino acid , selenomethionines .


The molecule <smiles>C[C@@H]1CCO[C@@H](C1)C=C(C)C</smiles> is a rose oxide that has S configuration at position 2 and R configuration at position 4. Also known as (-)-cis-rose oxide, it is responsible for the characteristic fragrance of roses. It has a role as a fragrance and a plant metabolite. It is an enantiomer of a (2R,4S)-rose oxide.


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> is (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)C(=O)O)O</smiles> is a amidobenzoic acid that consists of salicylic acid bearing an acetamido substituent at position 4. It is an amidobenzoic acid and a monohydroxybenzoic acid. It derives from a salicylic acid.


The molecule <smiles>CC(=O)NCCCNCCCCN</smiles> is an acetylspermidine having the acetyl group at the N1-position. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate base of a N(1)-acetylspermidinium(2+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)[NH3+])O)CO)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion that is the conjugate base of N-monoacetylchitobiose-6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the free amino group; major species at pH 7.3. It is a conjugate base of a N'-monoacetylchitobiose-6'-phosphate.


The molecule <smiles>C(C[NH+](C)C)OP(=O)([O-])OC[C@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C(C[NH+](C)C)OP(=O)([O-])OC[C@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion  .


The molecule <smiles>CC(CCCO)[C@H]1CC[C@]2([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a pentacyclic triterpenoid that is hopane in which a hydrogen attached to C-29 is replaced by a 2-hydroxyethyl group and in which the stereochemistry at C-17 is inverted to 17alphaH. It is a pentacyclic triterpenoid and a primary alcohol.


The molecule <smiles>OCCOCCOCCOCCOCCOCCOP(O)(O)=O</smiles> <smiles>OCCOCCOCCOCCOCCOCCOP(O)(O)=O</smiles> is A hydroxypolyether phosphate consisting of hexaethylene glycol carrying a single O-phospho group. Its functional parent is hexaethylene glycol . It is also related to or classified as hydroxypolyether phosphate .


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-42425. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a 3-oxo steroid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> <smiles>CCCNC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC1)C(=C)C(=O)O)/C</smiles> is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10, 4-5, and 11-13 positions, and by oxidation of the methyl group at position 12 to the corresponding carboxylic acid. It is a monocarboxylic acid and a germacrane sesquiterpenoid. It is a conjugate acid of a germacra-1(10),4,11(13)-trien-12-oate.


The molecule <smiles>CCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)C)CC(C)C)C(C)C</smiles> is a 19-membered cyclodepsipeptide that is isolated from the fermentation broth of marine actinomycete Salinispora arenicola; it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyloctanoic acid.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(CCCC(=O)O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypimelic acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA and an omega-carboxyacyl-CoA. It derives from a pimeloyl-CoA. It is a conjugate acid of a 3-hydroxypimeloyl-CoA(5-).


The molecule <smiles>C(C(=O)[O-])[NH+]=C(N)N</smiles> is zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoacetic acid.


The molecule <smiles>CN1C(=O)C2=C(NC1=O)N=CN2</smiles> is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It derives from a 7H-xanthine.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> is LSM-42426. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Cc1ncc(COP(O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O</smiles> <smiles>Cc1ncc(COP(O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O</smiles> is an L-lysine derivative arising from reductive alkylation of the N(2)-position of L-lysine by pyridoxal-5-phosphate. It has the role of epitope . Its functional parent is pyridoxal . It is also related to or classified as L-lysine derivative , organic phosphate .


The molecule <smiles>CC/C=C\\C[C@@H](C(=O)/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of 16-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, an oxo fatty acid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 16-oxoresolvin D2.


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


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala via an amide linkage.


The molecule <smiles>[NH3+][C@@H](CS([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CS([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of 3-sulfino-L-alanine, arising from deprotonation of the sulfino and carboxy groups and protonation of the amino group; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of 3-sulfinato-L-alaninate(2-) . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O</smiles> is a D-galactosyl-N-acylsphingosine having sulfo groups at the 3- and 6-positions on the galactose ring and lauroyl (dodecanoyl) as the N-acyl group. It has a role as an epitope. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate.


The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-42392. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(C(C)CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C</smiles> is a tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5. It has a role as an antibacterial drug and an Escherichia coli metabolite. It is a member of tetracyclines, a tetracenomycin and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline zwitterion.


The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4</smiles> is a cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is known to regulate apoptosis, autophagy and ER stress in many types of human cancers. It has a role as an antibacterial drug and an EC 2.7.11.20 (elongation factor 2 kinase) inhibitor. It is a cephalosporin, a semisynthetic derivative, a carboxylic acid, a member of triazoles, a member of phenols and an amino acid amide.


The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])[O-]</smiles> is an anionic phospholipid that is the conjugate base of phosphomycoketide C32 obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a phosphomycoketide C32.


The molecule <smiles>CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C</smiles> is a pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position. It has a role as an anticonvulsant, a central nervous system depressant, a sedative and an anxiolytic drug. It is a pyrazolopyrimidine and a nitrile.


The molecule <smiles>CC(=CC[C@]12C(=O)[C@]3(C[C@H]([C@]14C(=C3)C(=O)C5=C(C=CC=C5O4)O)C(O2)(C)C)OC)C</smiles> is a polycyclic cage that is a prenylated-caged xanthone isolated from Cratoxylum cochinchinense and has been shown to exhibit antimalarial and antioxidant activities. It has a role as a metabolite, an antioxidant and an antimalarial. It is a polycyclic cage, a member of phenols, a cyclic ketone and a cyclic 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)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of both free diphosphate OH groups of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.


The molecule <smiles>CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of rosuvastatin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a rosuvastatin.


The molecule <smiles>COC1=CC=CC=C1CN2[C@@H]([C@H](C23CN(C3)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> <smiles>COC1=CC=CC=C1CN2[C@@H]([C@H](C23CN(C3)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is an organosulfonate oxoanion that is the conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has a role as a human metabolite. It is an organosulfonate oxoanion and a cholanic acid conjugate anion. It is a conjugate base of a taurochenodeoxycholic acid.


The molecule <smiles>C(C[NH2+]C)OP(=O)([O-])OC[C@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C(C[NH2+]C)OP(=O)([O-])OC[C@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-N-methylethanolamine zwitterion. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion  .


The molecule <smiles>C(CCC(=O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a leukotriene, an alpha,omega-dicarboxylic acid and a hydroxy carboxylic acid. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4(2-).


The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N</smiles> is a molecular entity formed when L-cysteine amino group binds to the gamma-carbonyl of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a L-glutamic acid and a L-cysteine. It is a conjugate acid of a L-gamma-glutamyl-L-cysteinate(1-).


The molecule <smiles>OC(=O)C1NCCN(C1C(O)=O)C(=O)C1=CC=C2C(C=CC3=C2C=CC=C3)=C1</smiles> <smiles>OC(=O)C1NCCN(C1C(O)=O)C(=O)C1=CC=C2C(C=CC3=C2C=CC=C3)=C1</smiles> is A tertiary carboxamide resulting from the formal condensation of the carboxy group of phenanthrene-2-carboxylic acid with the amino group of piperazine-2,3-dicarboxylic acid. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as phenanthrenes , dicarboxylic acid , N-acylpiperazine .


The molecule <smiles>CC1(CC(=O)C2=C(O1)C=CC3=C2NC(=O)[C@]34C[C@@]5(CN6CCC[C@H]6C[C@@H]5C4(C)C)[N+](=O)[O-])C</smiles> is an indole alkaloid that has been isolated from Penicillium citrinum. It has a role as a Penicillium metabolite. It is an indole alkaloid, a C-nitro compound, a spiro compound, a gamma-lactam, an organic heterohexacyclic compound, a tertiary amino compound, a cyclic ketone and a cyclic ether.


The molecule <smiles>C[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O</smiles> <smiles>C[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O</smiles> is an alanine derivative arising from reductive N-alkylation of L-alanine by pyridoxal-5-phosphate. It has the role of epitope . It has the role of antigen . Its functional parent is pyridoxal . It is a conjugate acid of N-(5'-phosphonatopyridoxyl)-L-alaninate(2-) .  It is also related to or classified as phosphate monoester  . It is also related to or classified as monohydroxypyridine , non-proteinogenic L-alpha-amino acid , L-alanine derivative .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C)CCC1=CC(=C2C(=C1O)C3=C(C2=O)C=CC(=C3O)OC)OC</smiles> is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one substituted by 2-(dimethylamino)ethyl group at position 3, hydroxy groups at positions 4 and 5 and two methoxy groups at positions 1 and 6 respectively. It is isolated from the radix of Caulophyllum robustum and exhibits anti-myocardial ischemia activity. It has a role as a metabolite and a cardiovascular drug. It is a member of fluoren-9-ones, a tertiary amino compound, a polyphenol, an aromatic ether and an alkaloid.


The molecule <smiles>O1[C@@]23O[C@](C[C@@]1(CC2)C)([C@]4(O[C@](CC4=O)([C@@H](O)[C@]5(O[C@@]6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])C)[H])[H]</smiles> <smiles>O1[C@@]23O[C@](C[C@@]1(CC2)C)([C@]4(O[C@](CC4=O)([C@@H](O)[C@]5(O[C@@]6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])C)[H])[H]</smiles> is Pectenotoxin 2. It has the role of marine metabolite . It is also related to or classified as polycyclic ether , spiroketal .


The molecule <smiles>CCCCCCCCCCCC(=O)[C@H](CO)N</smiles> is a sphingoid obtained by formal oxidation of the 3-hydroxy group of tetradecasphinganine. It is a conjugate base of a 3-dehydrotetradecasphinganine(1+).


The molecule <smiles>CC1(C2=C(C=CC(=C2)CC(=O)ON3C(=O)CCC3=O)N4C1=C5C=C6C(CC[N+]7=C6C(C8=C7C=CC(=C8)S(=O)(=O)[O-])(C)C)OC5CC4)C</smiles> is a fluorescent dye with a maximum emission wavelength of 572 nm, derived from a heteroheptacyclic ring system. It has a role as a fluorochrome. It is an iminium betaine, an organic heteroheptacyclic compound and a cyanine dye.


The molecule <smiles>OC(=O)[C@@H]1NCCN([C@@H]1C(O)=O)C(=O)C1=CC=C2C(C=CC3=C2C=CC=C3)=C1</smiles> <smiles>OC(=O)[C@@H]1NCCN([C@@H]1C(O)=O)C(=O)C1=CC=C2C(C=CC3=C2C=CC=C3)=C1</smiles> is A 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid that has 2S,3R-configuration. It has the role of NMDA receptor antagonist . It is also related to or classified as 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid  .


The molecule <smiles>O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> <smiles>O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is A poly(ethylene glycol) containing 14 ethyleneoxy units. It has the role of epitope . It is also related to or classified as poly(ethylene glycol)  .


The molecule <smiles>C1CCN(CC1)C2=NC3=C(N=CN=C3N2[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O)N</smiles> is a cyclic adenyl ribonucleotide that is cAMP (cyclic adenosine 3',5'-phosphate) in which the hydrogen at position 8 has been replaced by a piperidin-1-yl group. A selective cAMP-dependent protein kinase A (PKA) activator and cAMP analogue with high selectivity for site A of PKA type I and for site B of PKA type II. It has a role as an antineoplastic agent and a protein kinase A agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a tertiary amino compound and a member of piperidines. It derives from a 3',5'-cyclic AMP.


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)C(=O)N</smiles> is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It is the major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an AICA ribonucleotide.


The molecule <smiles>C[C@@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O</smiles> <smiles>C[C@@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O</smiles> is A D-alanine derivative arising from reductive N-alkylation of D-alanine by pyridoxal-5-phosphate. It has the role of epitope . Its functional parent is pyridoxal . It is a conjugate acid of N-(5'-phosphonatopyridoxyl)-D-alaninate(2-) . It is also related to or classified as D-alpha-amino acid  .  It is also related to or classified as phosphate monoester  . It is also related to or classified as monohydroxypyridine , D-alanine derivative .


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


The molecule <smiles>CC1=C(C(=CC=C1)C(=O)O)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by a (2-carboxy-6-methylphenyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding methyl ester proherbicide) to control annual and perennial broad-leaved weeds in sugar beet and other crops. It has a role as an agrochemical, a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzoic acids, a N-sulfonylurea, a member of 1,3,5-triazines, a tertiary amino compound, an aromatic ether and an organofluorine compound.


The molecule <smiles>CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O</smiles> is a dicarboxylic acid, a pyrrolidinecarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It has a role as an antinematodal drug and an excitatory amino acid agonist.


The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O</smiles> is a prostanoid that is prostaglandin E2 in which the acyclic hydroxy group has been oxidised to the corresponding ketone, the methyl group has been oxidised to the corresponding carboxylic acid and the 6-carboxyhexenyl group has been oxidatively cleaved to a 2-carboxyethyl group. It is the major urinary metabolite of prostaglandin E2. It has a role as a metabolite. It is a prostanoid, a cyclic ketone, a diketone, a secondary alcohol and an oxo dicarboxylic acid.


The molecule <smiles>OC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> <smiles>OC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is A xanthene dye having two fluoro substituents at the 2- and 7-positions and a 2,4-dicarboxyphenyl group at the 9-position. It has the role of fluorochrome . It has the role of epitope . Its functional parent is fluorescein (acid form) . It is also related to or classified as xanthene dye .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(O)(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COP(O)(OC[C@H]4O[C@@H]([C@@H]([C@H]([C@@H]4O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COP(O)(OC[C@H]6O[C@@H]([C@@H]([C@H]([C@@H]6O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)O)OC[C@H]8O[C@H]([C@@H]([C@H]([C@@H]8O)O)O)OC[C@H]9O[C@H]([C@@H]([C@H]([C@@H]9O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(O)(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COP(O)(OC[C@H]4O[C@@H]([C@@H]([C@H]([C@@H]4O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COP(O)(OC[C@H]6O[C@@H]([C@@H]([C@H]([C@@H]6O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)O)OC[C@H]8O[C@H]([C@@H]([C@H]([C@@H]8O)O)O)OC[C@H]9O[C@H]([C@@H]([C@H]([C@@H]9O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O</smiles> is A glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and three [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). Its functional parent is 1,2-ditetradecanoyl-sn-glycerol . It is also related to or classified as lipoteichoic acid , glycosylglycerol derivative .


The molecule <smiles>C1=C(C(=O)NC(=C1[O-])Cl)Cl</smiles> is a organic anion that is the conjugate base of 3,6-dichloropyridine-2,5-diol, resulting from the deprotonation of the 5-hydroxy group. It is a conjugate base of a 3,6-dichloropyridine-2,5-diol.


The molecule <smiles>C[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O</smiles> <smiles>C[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has the role of epitope . It has the role of antigen . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C32H45NO10, originally isolated from Aconitum jaluense. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a triol. It derives from a hydride of an aconitane.


The molecule <smiles>[H]C(CCC=C([H])C=C([H])CC=C([H])CCCC(O)=O)=CCCCCC</smiles> <smiles>[H]C(CCC=C([H])C=C([H])CC=C([H])CCCC(O)=O)=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 8, 10 and 14. It is also related to or classified as icosatetraenoic acid  .


The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> <smiles>CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> is (6S,7R,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@]3(C[C@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@]([C@H](O9)C)(C(=O)C)O)OCO1)OC(=O)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C</smiles> is a polyketide antibiotic produced by Streptomyces curacoi. It has a role as an antimicrobial agent and a bacterial metabolite. It is an organochlorine compound, a member of phenols, an ortho ester, an acetate ester, a methyl ketone, a polyketide, a cyclic acetal, a glycoside, a polysaccharide derivative and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-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>C1=C(NC(=N1)CCC(C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion.


The molecule <smiles>C1=CC(=CC2=[NH+]C3=C(C=CC(=C3)N)C=C21)N</smiles> is an acridinium ion resulting from the protonation of the endocyclic nitrogen of 3,6-diaminoacridine. It is a conjugate base of a 3,6-diaminoacridine(2+). It is a conjugate acid of a 3,6-diaminoacridine.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-42437. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>N[C@@H](CC(O)=O)C(=O)NO</smiles> <smiles>N[C@@H](CC(O)=O)C(=O)NO</smiles> is N-hydroxy-L-aspartic 1-amide. Its functional parent is L-aspartic 1-amide . It is also related to or classified as hydroxamic acid .


The molecule <smiles>C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is conjugate acid of S-adenosylmethioninamine arising from protonation of the primary amino group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of S-adenosylmethioninamine . It is also related to or classified as sulfonium compound , ammonium ion derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O</smiles> is a carbohydrate acid derivative anion obtained from dermatan by deprotonation of the carboxylic acid groups of the repeating units; the major species at pH 7.3. It is a conjugate base of a dermatan.


The molecule <smiles>O=C1OC(/C=C/CC/C=C\C/C=C\CCCCC)CC1C(O)(C(=O)OC(C(=O)O)C(C(=O)O)CC(=O)O)CC(=O)O</smiles> <smiles>O=C1OC(/C=C/CC/C=C\C/C=C\CCCCC)CC1C(O)(C(=O)OC(C(=O)O)C(C(=O)O)CC(=O)O)CC(=O)O</smiles> is CJ-15,183. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[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=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-triphosphate. It is a guanosine 5'-phosphate and an organic cation. It derives from a GTP.


The molecule <smiles>CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2</smiles> is an N-substituted diamine that is pentane-1,4-diamine substituted by a 6-methoxyquinolin-8-yl group at the N(4) position. It is a drug used in the treatment of malaria and Pneumocystis pneumonia. It has a role as an antimalarial. It is an aminoquinoline, a N-substituted diamine and an aromatic ether.


The molecule <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH+](C)C)(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH+](C)C)(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion. Its functional parent is alpha-linolenate . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively; major species at pH 7.3. It has a role as an apoptosis inducer. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an aldehyde. It is a conjugate base of a 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine(1+).


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=CC=C3)[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)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C/C(=N\\OC(=O)NSNC(=O)O/N=C(/SC)\\C)/SC</smiles> is an organic sulfide and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and a molluscicide. It derives from a methomyl.


The molecule <smiles>[NH3+][C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC([O-])=O)C([O-])=O</smiles> is an aspartate(1-) that is the  conjugate base of L-aspartic acid. It has the role of human metabolite . It has the role of fundamental metabolite . It is a conjugate acid of L-aspartate(2-) . It is also related to or classified as aspartate(1-)  . It is also related to or classified as L-alpha-amino acid zwitterion  . It is also related to or classified as polar amino acid zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dipalmitoylglycerol.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from a laminarabiose and a gentiobiose.


The molecule <smiles>CC(=O)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)CC4CCC4</smiles> <smiles>CC(=O)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)CC4CCC4</smiles> is N-(cyclobutylmethyl)-N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(C(=O)O)O)O)O)O)O)O</smiles> is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a monocarboxylic acid and a carbohydrate acid. It is a conjugate acid of a (2xi)-D-gluco-heptonate.


The molecule <smiles>CN(C[C@@H]1[C@H]([C@@H](N1CC2CC2)CO)C3=CC=CC=C3)C(=O)C4=CC(=CC=C4)F</smiles> <smiles>CN(C[C@@H]1[C@H]([C@@H](N1CC2CC2)CO)C3=CC=CC=C3)C(=O)C4=CC(=CC=C4)F</smiles> is N-[[(2S,3R,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCC[C@H]4CO)Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid with the amino group of pyrimidin-2-ylmethylamine. Used for treatment of erectile dysfunction. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a vasodilator agent. It is a member of pyrimidines, an aromatic amide, an organochlorine compound, a member of prolinols and a monocarboxylic acid amide.


The molecule <smiles>CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]</smiles> is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent and a muscle relaxant. It is an organic bromide salt and a quaternary ammonium salt. It contains a rocuronium. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>C[C@](CO)([C@H](COC(=O)/C=C/C1=CC(=C(C=C1)OC[C@](C)([C@@H](CO)O)O)O)O)O</smiles> is a cinnamate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with 2-methylbutane-1,2,3-triol and in which the hydroxy group at position 4 is replaced by a 2,3,4-trihydroxy-2-methylbutyl]oxy group. Isolated from the whole plants of Evolvulus alsinoides, it exhibits characteristics of an Ayurvedic crude drug. It has a role as a metabolite and a drug. It is a polyol and a cinnamate ester. It derives from a trans-caffeic acid.


The molecule <smiles>CSCCC/C=[N+](\\O)/[O-]</smiles> is an aci-nitro compound resulting from the formal oxidation of the oxime nitrogen of an omega-(methylsulfany)-(E)-alkanal oxime. It is an aci-nitro compound and a methyl sulfide. It derives from an omega-(methylsulfanyl)-(E)-alkanal oxime.


The molecule <smiles>C[C@@H](C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1N=C(NC3=O)[O-])O)O)O</smiles> is trianion of F420-0 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is an organophosphate oxoanion and a ribitol phosphate. It is a conjugate base of a F420-0.


The molecule <smiles>CC(C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from a propionate. It is a conjugate base of a rac-lactic acid and a 2-hydroxypropanoic acid.


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-42448. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC2=C(C(=C1)Cl)SC=C2CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the active R-enantiomer of sertaconazole and is used (as its nitrate salt) for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It has a role as an antibacterial drug, a non-steroidal anti-inflammatory drug, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antipruritic drug. It is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole.


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> is N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC1=C(NC(=C1CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)CC3=C(C(=C(N3)/C=C/4\\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)/C=C/6\\C(=C(C(=O)N6)C=C)C</smiles> is conjugate base of bis(beta-glucosyluronic acid)bilirubin. It has a role as a human metabolite. It is a conjugate base of a bis(beta-glucosyluronic acid)bilirubin.


The molecule <smiles>C[N+](C)(C)C[C@H](O)CC(N)=O</smiles> <smiles>C[N+](C)(C)C[C@H](O)CC(N)=O</smiles> is (R)-carnitinamide. Its functional parent is (R)-carnitine .  It is also related to or classified as carnitinamide  . It is also related to or classified as amino acid amide .


The molecule <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH3+])(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH3+])(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion. Its functional parent is alpha-linolenate . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>C[C@H]1[C@@H](N=C(O1)C2=C(C(=CC=C2)[O-])[O-])C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)[O-])[O-])C(=O)[C@@H]4[C@H](OC(=N4)C5=C(C(=CC=C5)[O-])[O-])C.[Fe+3]</smiles> is an iron coordination entity consisting of iron(III) coordinated to each of the hydroxy oxygens in the three catecholate units of vibriobactin. It derives from a vibriobactin.


The molecule <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH2+]C)(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH2+]C)(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-N-methylethanolamine zwitterion. Its functional parent is alpha-linolenate . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as eicosanoyl It has a role as a mouse metabolite. It derives from an icosanoic acid.


The molecule <smiles>COC1CCC(CC1)C(=O)NC2=NC=CC(=C2)C3=CC(=NC=C3)NC4=CC=C(C=C4)F</smiles> is a member of the class of bipyridines that is 4,4'-bipyridine substituted at positions 2 and 2' by 4-fluoroaminophenyl and 4-methoxycyclohexanecarboxamido groups respectively. It is a member of bipyridines, a monocarboxylic acid amide, an ether, an organofluorine compound, an aromatic amine and a secondary amino compound.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC</smiles> is A cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as myristoyl (tetradecanoyl). It is a conjugate acid of tetramyristoyl cardiolipin(2-) . It is also related to or classified as cardiolipin  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has the role of plant metabolite . Its functional parent is ADP . It is a conjugate acid of 9-ribosyl-trans-zeatin 5'-diphosphate(3-) . It is also related to or classified as purine ribonucleoside 5'-diphosphate , adenosine 5'-phosphate , N-glycosylzeatin .


The molecule <smiles>Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C</smiles> <smiles>Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C</smiles> is A monocarboxylic acid that is (1-methylpyrrol-2-yl)acetic acid substituted at position 5 on the pyrrole ring by a 4-methylbenzoyl group. Used in the form of its sodium salt dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has the role of non-steroidal anti-inflammatory drug . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It is a conjugate acid of tolmetin(1-) . It is also related to or classified as monocarboxylic acid , pyrroles , aromatic ketone .


The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-triphosphate that is ATP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has the role of plant metabolite . Its functional parent is ATP . It is a conjugate acid of 9-ribosyl-trans-zeatin 5'-triphosphate(4-) . It is also related to or classified as purine ribonucleoside 5'-triphosphate , adenosine 5'-phosphate , N-glycosylzeatin .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of sialyl, beta-D-galactosyl and beta-D-glucose residues connected sequentially by (2->6) and (1->4) linkages. It has the role of epitope . It is also related to or classified as amino trisaccharide .


The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of an N-acetyl-beta-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> <smiles>[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> is A homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has the role of metabolite . It has the role of antibacterial agent . It has the role of bacterial metabolite .   It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide , peptide antibiotic .


The molecule <smiles>[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> <smiles>[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> is A homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has the role of antibacterial agent . It has the role of bacterial metabolite .   It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide , peptide antibiotic .


The molecule <smiles>Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1</smiles> <smiles>Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1</smiles> is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of mTOR inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as quinolines , ring assembly , imidazoquinoline , ureas .


The molecule <smiles>Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F</smiles> <smiles>Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F</smiles> is an aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties. It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It is also related to or classified as organofluorine compound  . It is also related to or classified as aminopyridine , aminopyrimidine , morpholines .


The molecule <smiles>[H]C(c1ccc2nccc(-c3ccncc3)c2c1)=C1SC(=O)NC1=O</smiles> <smiles>[H]C(c1ccc2nccc(-c3ccncc3)c2c1)=C1SC(=O)NC1=O</smiles> is A thiazolidinone that is the 5-{[4-(pyridin-4-yl)quinolin-6-yl]methylene} derivative of 1,3-thiazolidine-2,4-dione. A PI3K inhibitor. It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It is also related to or classified as pyridines , quinolines , thiazolidinone .


The molecule <smiles>[H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> <smiles>[H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> is A homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Trp, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has the role of metabolite . It has the role of antibacterial agent .   It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide , peptide antibiotic .


The molecule <smiles>OC(=O)\C=C/C(O)=O.COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1</smiles> <smiles>OC(=O)\C=C/C(O)=O.COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1</smiles> is the maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor. It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of mTOR inhibitor . It is also related to or classified as maleate salt .


The molecule <smiles>NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A member of the class of lividomycins that is paromomycin in which the 2-amino-2-deoxyglucopyranosyl moiety is lacking the hydroxy group at position 3. It has the role of metabolite . Its functional parent is paromomycin . It is also related to or classified as lividomycins .


The molecule <smiles>NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A member of the class of lividomycins that is lividomycin B in which position 4 of the diamino-L-idopyranosyl moiety has been converted into its alpha-D-mannopyranoside. It has the role of metabolite . Its functional parent is lividomycin B . Its functional parent is paromomycin . It is also related to or classified as lividomycins .


The molecule <smiles>COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1</smiles> <smiles>COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1</smiles> is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor. It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of mTOR inhibitor .   It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridines , aromatic ether , imidazoquinoline , N-arylpiperazine .


The molecule <smiles>Cl.CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC=C</smiles> <smiles>Cl.CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC=C</smiles> is A hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment. It has the role of antineoplastic agent . It has the role of Hsp90 inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1</smiles> <smiles>COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1</smiles> is A sulfonamide obtained by formal condensation of the sulfonic acid group of 4-[(3-methoxy-4-methylbenzoyl)amino]benzenesulfonic acid with the primary aromatic amino group of N-(3,5-dimethoxyphenyl)quinoxaline-2,3-diamine. A dual PI3K/mTOR inhibitor used in cancer treatment. It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of mTOR inhibitor .   It is also related to or classified as sulfonamide  . It is also related to or classified as benzamides , aromatic amine , aromatic ether , quinoxaline derivative .


The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2nsnc2c1</smiles> <smiles>Cc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2nsnc2c1</smiles> is A sulfonamide that is the N-4-toluenesulfonyl (N-tosyl) derivative of N-(2,1,3-benzothiadiazol-5-yl)quinoxaline-2,3-diamine. A selective PI3K inhibitor used in cancer treatment. It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor .  It is also related to or classified as sulfonamide  . It is also related to or classified as aromatic amine , quinoxaline derivative , benzothiadiazole .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is d-Glucosylsphingosine in which the anomeric configuration of the glucosyl moiety is beta. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as D-glucosylsphingosine  .


The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/c1cc(\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)cc[n+]1CCO</smiles> <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/c1cc(\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)cc[n+]1CCO</smiles> is A pyridinium ion obtained by formal condensation between two molecules of retinol and one the amino group of ethanolamine. A major constituent of retinal pigment epithelium lipofuscin. It is also related to or classified as retinoid  . It is also related to or classified as pyridinium ion .


The molecule <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of C20 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of C20 sphingosine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>[H+].CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC=C</smiles> <smiles>[H+].CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC=C</smiles> is an organic cation obtained by protonation of retaspimycin. It is a conjugate acid of retaspimycin . It is also related to or classified as organic cation .


The molecule <smiles>C=1C(=C(C2=C(C1NC(=O)C(C)=CC=C[C@@H]([C@@H](OC(N)=O)C(C)=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)OC)O)NCC=C)O</smiles> <smiles>C=1C(=C(C2=C(C1NC(=O)C(C)=CC=C[C@@H]([C@@H](OC(N)=O)C(C)=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)OC)O)NCC=C)O</smiles> is an ansamycin that is tanespimycin in which the benzoquinone moiety has been reduced to the corresponding hydroquinone. A semi-synthetic analogue of geldanamycin, it is used (generally as the hydrochloride salt) in cancer treatment. It has the role of antineoplastic agent . It has the role of Hsp90 inhibitor . Its functional parent is geldanamycin .   It is also related to or classified as hydroquinones  . It is also related to or classified as ansamycin , carbamate ester , organic heterobicyclic compound , secondary amino compound , semisynthetic derivative .


The molecule <smiles>C12=CC=CC=C1C(=CC(O2)=O)C3=CC=CC=C3</smiles> <smiles>C12=CC=CC=C1C(=CC(O2)=O)C3=CC=CC=C3</smiles> is the simplest member of the class of neoflavones that is coumarin substituted by a phenyl group at position 4. It is also related to or classified as neoflavones  .


The molecule <smiles>[H][C@]12CO[C@@H](O[C@@H]3O[C@H](COC)[C@@H](O[C@@H]4O[C@H](C)[C@H](OC)[C@H](O[C@H]5C[C@@]6(C)O[C@@]7(C[C@@H](O)[C@H](O[C@H]8C[C@@H](O)[C@H](OC(=O)c9c(C)c(Cl)c(O)c(Cl)c9OC)[C@@H](C)O8)[C@@H](C)O7)O[C@]6([H])[C@@H](C)O5)[C@H]4O)[C@H](O)[C@@H]3OC)[C@H](OC(C)=O)[C@]1([H])O[C@]1(O[C@H](C)[C@](O)([C@@H]3OCO[C@@H]13)C(C)=O)O2</smiles> <smiles>[H][C@]12CO[C@@H](O[C@@H]3O[C@H](COC)[C@@H](O[C@@H]4O[C@H](C)[C@H](OC)[C@H](O[C@H]5C[C@@]6(C)O[C@@]7(C[C@@H](O)[C@H](O[C@H]8C[C@@H](O)[C@H](OC(=O)c9c(C)c(Cl)c(O)c(Cl)c9OC)[C@@H](C)O8)[C@@H](C)O7)O[C@]6([H])[C@@H](C)O5)[C@H]4O)[C@H](O)[C@@H]3OC)[C@H](OC(C)=O)[C@]1([H])O[C@]1(O[C@H](C)[C@](O)([C@@H]3OCO[C@@H]13)C(C)=O)O2</smiles> is A polyketide antibiotic produced by Streptomyces curacoi. It has the role of antimicrobial agent . It has the role of bacterial metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as glycoside  . It is also related to or classified as polyketide  . It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as acetate ester  .    It is also related to or classified as ortho ester  . It is also related to or classified as methyl ketone , cyclic acetal , polysaccharide derivative .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CC[NH2+]CC5)c(c4)C(F)(F)F)c3c2c1</smiles> <smiles>COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CC[NH2+]CC5)c(c4)C(F)(F)F)c3c2c1</smiles> is an organic cation obtained by protonation of the secondary amino group of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. It is a conjugate acid of BGT226 free base . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is the C20 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>C[C@@H](\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)c1c(O)c(C)cc2C(=O)C(N)=CC(=O)c12</smiles> <smiles>C[C@@H](\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)c1c(O)c(C)cc2C(=O)C(N)=CC(=O)c12</smiles> is A hydroxy monocarboxylic acid that is an intermediate in the biosynthesis of rifamycin. It has the role of bacterial metabolite .  It is also related to or classified as polyketide  . It is also related to or classified as hydroxy-1,4-naphthoquinone , hydroxy monocarboxylic acid .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->6), (1->4) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>CCCCCCCC\C=C/C=C/CC(O)=O</smiles> <smiles>CCCCCCCC\C=C/C=C/CC(O)=O</smiles> is A long-chain polyunsaturated fatty acid that is tetradecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a conjugate acid of (3E,5Z)-tetradecadienoate . It is also related to or classified as fatty acid 14:2  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , polyunsaturated fatty acid .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide consisting of a sialyl residue linked (2->6) to a galactosyl residue that in turn is linked (1->4) to an O-6-sulfated glucosaminyl residue at the reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino octasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) a further alpha-D-mannosyl residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .