The molecule <smiles>O=C([O-])C(NC(=O)CC=1C=2C=CC=CC2NC1)CCC(=O)N</smiles> <smiles>O=C([O-])C(NC(=O)CC=1C=2C=CC=CC2NC1)CCC(=O)N</smiles> is A monocarboxylic acid anion that is the conjugate base of N-(indol-3-ylacetyl)glutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human urinary metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxochenodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxochenodeoxycholoyl-CoA. It is an enantiomer of a 7beta-hydroxy-3-oxochol-24-oyl-CoA(4-).


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> is campestane. It is also related to or classified as C28-steroid  . It is also related to or classified as steroid fundamental parent .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-38512. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC</smiles> <smiles>[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC</smiles> is A spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton. One of the two active ingredients of spinosad. It has the role of pediculicide . It is also related to or classified as spinosyn , spinosyn insecticide .


The molecule <smiles>COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(O)=O)c2c1</smiles> <smiles>COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(O)=O)c2c1</smiles> is A carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, indometacin. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of prodrug . Its functional parent is indometacin .   It is also related to or classified as carboxylic ester  . It is also related to or classified as indol-3-yl carboxylic acid , monocarboxylic acid , N-acylindole , monochlorobenzenes .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]</smiles> is A steroid sulfate that is the 3-sulfate of epiandrosterone. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is epiandrosterone . It is a conjugate acid of epiandrosterone sulfate(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as steroid sulfate , androstanoid .


The molecule <smiles>CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-]</smiles> is a cephalosporin carboxylic acid anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups, formed by proton loss from the carboxy group of cefazolin. It is a conjugate base of a cefazolin.


The molecule <smiles>[H][C@]12CC=C(C)C[C@H](O)[C@]1(C)[C@H](O)C\C2=C(\C)C([O-])=O</smiles> <smiles>[H][C@]12CC=C(C)C[C@H](O)[C@]1(C)[C@H](O)C\C2=C(\C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of asperaculane G, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2</smiles> is an oxaspiro compound that is(5beta,25R)-spirostan substituted by a beta-hydroxy group at position 3. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as sapogenin  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as oxaspiro compound , organic heterohexacyclic compound .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of epiandrosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>C(C=O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of glycolaldehyde phosphate; major microspecies at pH 7.3. It is a conjugate base of a glycolaldehyde phosphate.


The molecule <smiles>CN\C(NCc1cnc(Cl)s1)=N/[N+]([O-])=O</smiles> <smiles>CN\C(NCc1cnc(Cl)s1)=N/[N+]([O-])=O</smiles> is A clothiadin that has E configuration at the C=N bond of the nitroguanidine moiety. It has the role of neonicotinoid insectide . It is also related to or classified as clothianidin  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cn1c2[nH]c(=O)n(C)c2c(=O)[nH]c1=O</smiles> <smiles>Cn1c2[nH]c(=O)n(C)c2c(=O)[nH]c1=O</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7. It has the role of metabolite . It has the role of mouse metabolite . Its functional parent is 7,9-dihydro-1H-purine-2,6,8(3H)-trione . It is a conjugate acid of 3,7-dimethylurate anion . It is also related to or classified as oxopurine .


The molecule <smiles>C[N+](C)(C)CC(=O)CC(=O)[O-]</smiles> is an ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydrocarnitinium.


The molecule <smiles>C1COCCOCCOCCOCCO1</smiles> <smiles>C1COCCOCCOCCOCCO1</smiles> is A saturated organic heteromonocyclic parent that is cyclopentadecane in which the carbon atoms at positions 1, 4, 7, 10 and 13 have been replaced by oxygen atoms to give a crown ether. It is also related to or classified as saturated organic heteromonocyclic parent , crown ether .


The molecule <smiles>[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C</smiles> <smiles>[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C</smiles> is 5alpha-campestane. It is also related to or classified as campestane  . It is also related to or classified as C28-steroid  .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=CC(=CC(O)=C2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(O)C4OC)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=CC(=CC(O)=C2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(O)C4OC)CO</smiles> is 5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Cn1c2c([nH]c1=O)[nH]c(=O)n(C)c2=O</smiles> <smiles>Cn1c2c([nH]c1=O)[nH]c(=O)n(C)c2=O</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is 7,9-dihydro-1H-purine-2,6,8(3H)-trione . It is a conjugate acid of 1,7-dimethylurate anion . It is also related to or classified as oxopurine .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-lauroyl-sn-glycerol 3-phosphate. It is an anionic phospholipid and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-lauroyl-sn-glycerol 3-phosphate.


The molecule <smiles>[C@H](OC(CCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> <smiles>[C@H](OC(CCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> is octanoyl-L-carnitine-d3. It is also related to or classified as O-octanoyl-L-carnitine  . It is also related to or classified as deuterated compound .


The molecule <smiles>[N-][H]</smiles> <smiles>[N-][H]</smiles> is hydridonitrate(.1-). It is also related to or classified as nitrogen hydride , inorganic radical anion .


The molecule <smiles>Cn1c2[nH]c(=O)[nH]c2c(=O)n(C)c1=O</smiles> <smiles>Cn1c2[nH]c(=O)[nH]c2c(=O)n(C)c1=O</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3. It has the role of metabolite . Its functional parent is 7,9-dihydro-1H-purine-2,6,8(3H)-trione . It is a conjugate acid of 1,3-dimethylurate anion . It is also related to or classified as oxopurine .


The molecule <smiles>C/C=C/COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and crotyl alcohol. It derives from an UTP and a crotyl alcohol.


The molecule <smiles>[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)[N+]([O-])=O</smiles> <smiles>[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)[N+]([O-])=O</smiles> is A C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrogens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group. It has the role of neonicotinoid insectide . Its functional parent is 2-chloropyridine .  It is also related to or classified as monochloropyridine  . It is also related to or classified as C-nitro compound .


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-38528. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)C4=CC(=CC=C4)F</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)C4=CC(=CC=C4)F</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-fluorobenzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O</smiles> <smiles>Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is 7,9-dihydro-1H-purine-2,6,8(3H)-trione . It is a conjugate acid of 1-methylurate anion . It is also related to or classified as oxopurine .


The molecule <smiles>[H+].C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl</smiles> is the cation resulting from the protonation of the imidazole group of butaconazole. It is a conjugate acid of a butoconazole.


The molecule <smiles>Cl[O-].[Ca+2].Cl[O-]</smiles> <smiles>Cl[O-].[Ca+2].Cl[O-]</smiles> is Calcium hypochlorite. It has the role of bleaching agent . It is also related to or classified as inorganic calcium salt , calcium salt .


The molecule <smiles>NC12CC3CC(CC(C3)C1)C2</smiles> <smiles>NC12CC3CC(CC(C3)C1)C2</smiles> is A member of the class of  adamantanes that is used as an antiviral and  antiparkinson drug. It has the role of analgesic . It has the role of non-narcotic analgesic . It has the role of antiviral drug . It has the role of antiparkinson drug . It has the role of dopaminergic agent . It has the role of NMDA receptor antagonist . It is also related to or classified as primary aliphatic amine  . It is also related to or classified as adamantanes .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-]</smiles> is a 2',3'-dideoxyribonucleoside diphosphate oxoanion obtained from 2',3'-dideoxythymidine diphosphate by deprotonation of the diphosphate OH groups; major species at pH 7.3.


The molecule <smiles>[H][C@]12C[C@H](O)[C@@H](O)C=C1[C@H]1C[N@@]2Cc2cc3OCOc3cc12</smiles> <smiles>[H][C@]12C[C@H](O)[C@@H](O)C=C1[C@H]1C[N@@]2Cc2cc3OCOc3cc12</smiles> is pancracine. It is also related to or classified as isoquinoline alkaloid , isoquinoline alkaloid fundamental parent .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an NDP-alpha-D-glucose(2-) obtained by deprotonation of the diphosphate OH groups of GDP-D-glucose; major species at pH 7.3. It is also related to or classified as NDP-alpha-D-glucose(2-)  .


The molecule <smiles>C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the pyranose form of D-quinovose with an alpha-configuration at the anomeric position . It is also related to or classified as D-quinovose  .


The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=1C=CC(=CC1)OS(=O)(=O)O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=1C=CC(=CC1)OS(=O)(=O)O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> is an eight-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, O-sulfo-L-tyrosine, L-threonine, L-lysine and D-leucine residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>CC(=O)N[C@@H](CCP(=O)(C)O)C(=O)O</smiles> is an N-acetyl-L-amino acid derived from L-phosphinothricin. It is a N-acetylphosphinothricin and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-phosphinothricin(2-).


The molecule <smiles>ClC1=C(O)C=C2OC=3C(C2=C1C)=C(C(Cl)=C(O)C3)C</smiles> <smiles>ClC1=C(O)C=C2OC=3C(C2=C1C)=C(C(Cl)=C(O)C3)C</smiles> is 2,8-dichloro-3,7-dihydroxy-1,9-dimethyldibenzofuran. It is also related to or classified as organochlorine compound  . It is also related to or classified as dibenzofurans .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylglucose consisting of an beta-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is beta-L-fucose . It is also related to or classified as glycosylglucose .


The molecule <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8COS(O)(=O)=O)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8COS(O)(=O)=O)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is also related to or classified as heparan sulfate octasaccharide , oligosaccharide sulfate , amino octasaccharide .


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


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)NCCSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is an organic disulfide arising from oxidative coupling of the thiol functions of coenzyme A and glutathione. It is an organic disulfide and a glutathione derivative. It derives from a coenzyme A. It is a conjugate acid of a CoA-glutathione(5-).


The molecule <smiles>[NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O</smiles> <smiles>[NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O</smiles> is conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>N(C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3)C=4C=CC(=CC4)C</smiles> <smiles>N(C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3)C=4C=CC(=CC4)C</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (4-methylphenyl)nitrilo groups, respectively. It is also related to or classified as pyridines , toluenes , quinazolines , substituted aniline , secondary amino compound , aromatic amine .


The molecule <smiles>CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12</smiles> <smiles>CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of (2S,3S)-2,3-dihydroxy-2-isopropylbutanoic acid with the hydroxy group of (7aS)-2,3,5,7a-tetrahydropyrrolizin-7-ylmethanol. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as butyrate ester  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pyrrolizines , pyrrolizidine alkaloid .


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C(=C3C([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(CC[C@@H]5O)[H])C)[H])=CC2)O)O)O)O)C(=O)O</smiles> <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C(=C3C([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(CC[C@@H]5O)[H])C)[H])=CC2)O)O)O)O)C(=O)O</smiles> is A steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 4-hydroxy-17beta-estradiol . It is a conjugate acid of 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 4-hydroxy steroid .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(O)=O)C=C1</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(O)=O)C=C1</smiles> is the organic diphosphate that is the 5'-diphosphate of (-)-carbovir. Its functional parent is (-)-carbovir . It is a conjugate acid of carbovir diphosphate(3-) . It is also related to or classified as organic diphosphate .


The molecule <smiles>COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)OC</smiles> is a member of the class of benzoic acids that is benzoic acid substituted by methoxycarbonyl groups at positions 3 and 4 respectively. It has a role as a metabolite. It is a benzoate ester and a member of benzoic acids.


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8COS(O)(=O)=O)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8COS(O)(=O)=O)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is also related to or classified as heparan sulfate octasaccharide , oligosaccharide sulfate , amino octasaccharide .


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


The molecule <smiles>C1=NC(=C(N1N)N)C#N</smiles> is an aminoimidazole that is 1H-imidazole which is substituted by amino groups at positions 1 and 5, and by a cyano group at position 4. It is an aminoimidazole, a nitrile and a primary amino compound.


The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C5)C(C)C)C=C4)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C5)C(C)C)C=C4)O</smiles> is Coumabiocin B.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C([C@H]([C@H](COP(=O)(O)O)O)O)O</smiles> is the alditol 1-phosphate that is the 1-O-phospho derivative of erythritol with D configuration. It derives from an erythritol. It is a conjugate acid of a D-erythritol 1-phosphate(2-).


The molecule <smiles>COC1=CC(O)=C(C=C1)C([O-])=O</smiles> <smiles>COC1=CC(O)=C(C=C1)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of  2-hydroxy-4-methoxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as methoxybenzoate , monohydroxybenzoate .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched pentasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It is also related to or classified as alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino pentasaccharide .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(O)=O)C=C1</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(O)=O)C=C1</smiles> is the organic phosphate that is the 5'-monophosphate of (-)-carbovir. Its functional parent is (-)-carbovir . It is a conjugate acid of carbovir monophosphate(2-) . It is also related to or classified as organic phosphate .


The molecule <smiles>[C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@@H]7CCC(C(C67)=C8N5C(=CC9=[N+]4[C@]%10(C2)[C@@]([C@@H]9CCC([O-])=O)(C)CC(N%10)=O)[C@H]([C@@H]8CCC([O-])=O)CC([O-])=O)=O)CC([O-])=O)CCC([O-])=O</smiles> <smiles>[C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@@H]7CCC(C(C67)=C8N5C(=CC9=[N+]4[C@]%10(C2)[C@@]([C@@H]9CCC([O-])=O)(C)CC(N%10)=O)[C@H]([C@@H]8CCC([O-])=O)CC([O-])=O)=O)CC([O-])=O)CCC([O-])=O</smiles> is the penta-anion resulting from the removal of a proton from each of the carboxylic acid groups of coenzyme F430. The major species at pH 7.3. It has the role of cofactor . It is also related to or classified as pentacarboxylic acid anion .


The molecule <smiles>C1CCCCC1C2=CC=C(C3=C2C=CC=C3)[C@H](C(O)=O)C</smiles> <smiles>C1CCCCC1C2=CC=C(C3=C2C=CC=C3)[C@H](C(O)=O)C</smiles> is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is also related to or classified as 2-(4-cyclohexyl-1-naphthyl)propanoic acid  .


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CCC3C=C2O)[H])[H])O)O)O)C(=O)O</smiles> <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CCC3C=C2O)[H])[H])O)O)O)C(=O)O</smiles> is A steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 2. Its functional parent is 2-hydroxy-17beta-estradiol . It is a conjugate acid of 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 3-hydroxy steroid .


The molecule <smiles>N(=C1CCC2=C1C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C)O</smiles> <smiles>N(=C1CCC2=C1C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C)O</smiles> is A ketoxime that is the oxime of indan-1-one in which the hydrogen at position 5 has been replaced by an imidazol-5-yl group which has itself been substituted at positions 2 and 4 by p-[2-(dimethylamino)ethoxy]phenyl and pyridin-4-yl groups, respectively.  It is also related to or classified as ketoxime  . It is also related to or classified as imidazoles , pyridines , aromatic ether , tertiary amino compound .


The molecule <smiles>CC(C)CC(N)C([O-])=O</smiles> <smiles>CC(C)CC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of leucine, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion , branched-chain amino-acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-oleoyl-sn-glycero-3-phosphate.


The molecule <smiles>O1C2C3C4(NC(=NC3O)N)C(O)[C@H](OC1(O)[C@H]4O)C2(O)CO</smiles> <smiles>O1C2C3C4(NC(=NC3O)N)C(O)[C@H](OC1(O)[C@H]4O)C2(O)CO</smiles> is (11s,13s)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol. Its functional parent is tetrodotoxin . It is also related to or classified as quinazoline alkaloid .


The molecule <smiles>OC(=O)C(=O)C(O)=O</smiles> <smiles>OC(=O)C(=O)C(O)=O</smiles> is oxomalonic acid. Its functional parent is malonic acid . It is a conjugate acid of oxomalonate(1-) . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2=C(O)C=CC=C2C)[C@H](C1)NC(=O)C3=CC(O)=CC=C3)N</smiles> <smiles>O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2=C(O)C=CC=C2C)[C@H](C1)NC(=O)C3=CC(O)=CC=C3)N</smiles> is Nabscebetain B. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is the 1-phospho derivative of alpha-D-ribose. It has the role of Escherichia coli metabolite . Its functional parent is alpha-D-ribose . It is a conjugate acid of alpha-D-ribose 1-phosphate(2-) . It is also related to or classified as D-ribose 1-phosphate  .


The molecule <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8CO)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8CO)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR (aManR = 2,5-anhydro-D-mannitol). It is also related to or classified as heparan sulfate octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>C(N[C@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O</smiles> <smiles>C(N[C@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O</smiles> is A diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate that has R configuration. It is also related to or classified as diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate  .


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


The molecule <smiles>C1=CC2=C(C=CC(=O)N2)C=C1O</smiles> is a dihydroxyquinoline that is quinoline in which the hydrogens at positions 2 and 6 are replaced by hydroxy groups.


The molecule <smiles>O[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>O[C@@H](CCC(O)=O)C(O)=O</smiles> is (S)-2-hydroxyglutaric acid. It is a conjugate acid of (S)-2-hydroxyglutarate(2-) . It is also related to or classified as 2-hydroxyglutaric acid  .


The molecule <smiles>CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(O)=O</smiles> <smiles>CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(O)=O</smiles> is A dihydroxyanthraquinone that is 1,8-dihydroxy-9,10-anthraquinone which is substituted a position 2 by a 3-oxobutanoyl group and at position 3 by a carboxymethyl group. An intermediate in the biosynthesis of nogalamycin. It has the role of bacterial metabolite . It is a conjugate acid of nogalonate(2-) . It is also related to or classified as polyketide  .   It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as polyphenol , oxo monocarboxylic acid .


The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCNC(=O)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCNC(=O)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> is an eight-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine, N(6)-acetyl-L-lysine and D-leucine residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>C/1CC2=C(\C1=N\O)C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C</smiles> <smiles>C/1CC2=C(\C1=N\O)C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C</smiles> is an N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine in which the oxime group has E configuration. It is also related to or classified as N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine  .


The molecule <smiles>C1=C(C2=C(C=CC=C2)C(=C1CC=C(C)C)O)O</smiles> <smiles>C1=C(C2=C(C=CC=C2)C(=C1CC=C(C)C)O)O</smiles> is 2-prenyl-1,4-dihydronaphthoquinone. Its functional parent is 2-carbonyl-3-prenyl-1,4-dihydronaphthoquinone . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>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)C)O)O)O)O)[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCCCN)O)O</smiles> <smiles>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)C)O)O)O)O)[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCCCN)O)O</smiles> is A trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-4 an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl disaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. It is a conjugate base of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)O</smiles> is A C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and a hydroxy group at position 20.  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 20-hydroxy steroid .


The molecule <smiles>O=C(O[C@H]1[C@H](OC(=O)C2=C(O)C=CC=C2C)[C@@H](O)[C@H](O)[C@H](C1)NC(=O)C3=CC(O)=CC=C3)N</smiles> <smiles>O=C(O[C@H]1[C@H](OC(=O)C2=C(O)C=CC=C2C)[C@@H](O)[C@H](O)[C@H](C1)NC(=O)C3=CC(O)=CC=C3)N</smiles> is Nabscebetain A. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A D-ribofuranose 5-phosphate with an alpha-configuration at anomeric position. It has the role of human metabolite . It is also related to or classified as D-ribofuranose 5-phosphate  .


The molecule <smiles>S1C=2N(N=C1C3CCCCC3)C(=NN2)C=4OC=CC4</smiles> <smiles>S1C=2N(N=C1C3CCCCC3)C(=NN2)C=4OC=CC4</smiles> is A triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-furyl and cyclohexyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has the role of Wnt signalling inhibitor . It is also related to or classified as triazolothiadiazole , furans .


The molecule <smiles>CN1C(=O)[C@@]23CC4=C(N2C(=O)[C@@]1(SS3)CO)C=C(C=C4)[N+](=O)[O-]</smiles> is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytotoxic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. It has a role as an antimicrobial agent, an antineoplastic agent and an Aspergillus metabolite. It is an organic disulfide, a pyrazinoindole, a C-nitro compound and an organic heterotetracyclic compound.


The molecule <smiles>[H][C@@]12[C@H]3C[C@]4([H])N([C@H](O)[C@H]3CC)[C@H]1C[C@@]1([C@@H]2O)c2ccccc2N[C@@]41[H]</smiles> <smiles>[H][C@@]12[C@H]3C[C@]4([H])N([C@H](O)[C@H]3CC)[C@H]1C[C@@]1([C@@H]2O)c2ccccc2N[C@@]41[H]</smiles> is an organonitrogen heterocyclic compound that is ajmaline which is lacking the methyl substituent attached to the nitrogen of the dihydroindole moiety. Its functional parent is ajmaline . It is also related to or classified as secondary alcohol  .      It is also related to or classified as hemiaminal  . It is also related to or classified as bridged compound , organonitrogen heterocyclic compound , indole alkaloid , secondary amino compound , tertiary amino compound .


The molecule <smiles>[C@H]([C@H](C(=O)[O-])O)(C(=O)[O-])N</smiles> is a C4-dicarboxylate obtained by deprotonation of both carboxy groups of 3-hydroxy-L-aspartic acid. It derives from a L-aspartate(2-). It is a conjugate base of a (3R)-3-hydroxy-L-aspartic acid.


The molecule <smiles>CC1(C)CCSc2ccc(cc12)C#Cc1ccc(cn1)C(O)=O</smiles> <smiles>CC1(C)CCSc2ccc(cc12)C#Cc1ccc(cn1)C(O)=O</smiles> is A thiochromane that is acetylene in which the hydrogens are replaced by 5-carboxypyridin-2-yl and 4,4-dimethylthiochroman-6-yl groups. It is the active form of the prodrug tazarotene. It has the role of keratolytic drug . It has the role of teratogenic agent .   It is also related to or classified as retinoid  . It is also related to or classified as monocarboxylic acid , pyridines , thiochromane .


The molecule <smiles>CSCC=O</smiles> is an aldehyde that is acetaldehyde in which one of the methyl hydrogens has been replaced by a methylsulfanyl group. It is an aldehyde and a methyl sulfide. It derives from an acetaldehyde.


The molecule <smiles>OC(=O)c1ccccc1O.[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C</smiles> <smiles>OC(=O)c1ccccc1O.[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C</smiles> is physostigmine salicylate. It is also related to or classified as azaheterocycle salicylate salt , salicylates .


The molecule <smiles>[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1</smiles> <smiles>[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1</smiles> is thiamine(1+) chloride. It is also related to or classified as vitamin B1 , organic chloride salt .


The molecule <smiles>O=C(OC)[C@H](OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(CO)C)C)[C@@H](C(=O)OC[C@]3([C@H]4[C@@]([C@H](C(=C)CC4)CO[C@@H](C(=O)OC)[C@@H](C(=O)O)CC(=O)OC)(CCC3)C)C)CC(=O)OC</smiles> <smiles>O=C(OC)[C@H](OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(CO)C)C)[C@@H](C(=O)OC[C@]3([C@H]4[C@@]([C@H](C(=C)CC4)CO[C@@H](C(=O)OC)[C@@H](C(=O)O)CC(=O)OC)(CCC3)C)C)CC(=O)OC</smiles> is 6′,6′′′-cryptoporic acid G dimethyl ester. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1(=CC=CC=C1CN2C(N(CCC2)CC=3C(=CC=CC3)N(C)C)C=4C=CN=CC4)N(C)C</smiles> <smiles>C1(=CC=CC=C1CN2C(N(CCC2)CC=3C(=CC=CC3)N(C)C)C=4C=CN=CC4)N(C)C</smiles> is an aminal that is hexahydropyrimidine which is substituted on each nitrogen by a 2-(dimethylamino)benzyl group, and at the aminal carbon by a pyridin-4-yl group. A Hedgehog signaling pathway and Gli protein inhibitor. It has the role of Hedgehog signaling pathway inhibitor . It has the role of glioma-associated oncogene inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer .  It is also related to or classified as aminal  . It is also related to or classified as pyridines , substituted aniline , tertiary amino compound .


The molecule <smiles>C(=C/C(=O)C(=O)O)\\C=C/[O-]</smiles> is the conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxohexa-2,4-dienoic 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)CNC</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)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-12-[(2S)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)CC(C)C)CC(C)C)CCNCS(=O)(=O)O)NC(=O)[C@H](CCNCS(=O)(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)O)NC(=O)CCCCC(C)C)O</smiles> is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. It is a polymyxin, an amino sulfonic acid and a peptide antibiotic. It derives from a colistin B. It is a conjugate acid of a colistimethate B(5-).


The molecule <smiles>OC1=CC=C(\C=C\C(=O)NCCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1</smiles> <smiles>OC1=CC=C(\C=C\C(=O)NCCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1</smiles> is A N(1),N(5),N(10)-tri-p-coumaroyl spermidine in which the three double bonds adopt trans-configuration. It has the role of plant metabolite . Its functional parent is trans-4-coumaric acid . It is also related to or classified as N(1),N(5),N(10)-tri-p-coumaroyl spermidine  .


The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1=C(CC2=O)C2=CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]2(C)CC1</smiles> <smiles>[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1=C(CC2=O)C2=CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]2(C)CC1</smiles> is A phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytoecdysteroid , 26-hydroxy steroid , 20-hydroxy steroid , 2beta-hydroxy steroid , 22-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>OC1=CC=C(C=C1)/C=C/C=C/C([O-])=O</smiles> <smiles>OC1=CC=C(C=C1)/C=C/C=C/C([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C</smiles> is A cholanic acid anion that is the conjugate base of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as cholanic acid anion .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O</smiles> is d-Galactopyranose having alpha-configuration at the anomeric centre. It has a role as a mouse metabolite. It is an enantiomer of an alpha-L-galactose.


The molecule <smiles>C1=CN=CC=C1SSC2=CC=NC=C2</smiles> is an organic disulfide obtained by formal oxidative dimerisation of 4-thiopyridine. It is an organic disulfide and a member of pyridines.


The molecule <smiles>O=C(OCC(CC1=CCOC2C1CCC=3C2CC(C(C)C)CC3)C)C4=CC=CC=C4</smiles> <smiles>O=C(OCC(CC1=CCOC2C1CCC=3C2CC(C(C)C)CC3)C)C4=CC=CC=C4</smiles> is 3-(octahydro-9-isopropyl-2H-benzo [h] chromen-4-yl)-2-methylpropyl benzoate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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</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</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)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>O(C=1C(CCNCC=2C(O)=CC=CC2)=CC(OC)=C(C1)C#N)C.Cl</smiles> <smiles>O(C=1C(CCNCC=2C(O)=CC=CC2)=CC(OC)=C(C1)C#N)C.Cl</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile and hydrogen chloride. It has the role of 5-hydroxytryptamine 2A receptor agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>CCC[N+](CCC)(CCC)CCC.[Br-]</smiles> is a quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a bromide salt and a quaternary ammonium salt. It contains a tetrapropylammonium.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group. It has the role of Escherichia coli metabolite . It is a conjugate acid of (KDO)2-(lauroyl)-lipid IVA(6-) . It is also related to or classified as lipid As .


The molecule <smiles>[H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> <smiles>[H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is conjugate acid of tabersonine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of tabersonine . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-hydroxy-dATP(3-).


The molecule <smiles>C(OC(CCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> <smiles>C(OC(CCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> is an O-acylcarnitine in which the acyl group is specified as pentadecanoyl. It has the role of rat metabolite . Its functional parent is pentadecanoic acid . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(NC(N)=[NH2+])CCC[NH2+]CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>C(NC(N)=[NH2+])CCC[NH2+]CC[C@H]([NH3+])C([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as guanidinium ion  .


The molecule <smiles>O=C1C(=O)CCC(=O)[C@@]23C(=O)N[C@@H]4[C@@H]2[C@@](C=5NC=6C=CC=CC6C5C4)(C)C(=C[C@@H]3C=CC[C@@H](C=C1C)C)C</smiles> <smiles>O=C1C(=O)CCC(=O)[C@@]23C(=O)N[C@@H]4[C@@H]2[C@@](C=5NC=6C=CC=CC6C5C4)(C)C(=C[C@@H]3C=CC[C@@H](C=C1C)C)C</smiles> is Penochalasin K. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .


The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C</smiles> is A cholanic acid anion that is the conjugate base of 7beta-hydroxy-3,12-dioxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as cholanic acid anion .


The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2</smiles> is a member of the class of benzamides that is 3-phenylpropanoic acid in which one of the hydrogens at position 2 has been replaced by a benzoylamino group. It is a N-acyl-amino acid and a member of benzamides.


The molecule <smiles>O(C([H])([H])[H])C([H])([H])[H]</smiles> <smiles>O(C([H])([H])[H])C([H])([H])[H]</smiles> is dimethyl ether-d6. It has the role of NMR solvent . It is also related to or classified as ether  . It is also related to or classified as deuterated compound .


The molecule <smiles>O1C(CCN2CCN(CC2)C3=CC=C(OC)C=C3)C4=C(CC1)C=C(C=C4)C(=O)NC</smiles> <smiles>O1C(CCN2CCN(CC2)C3=CC=C(OC)C=C3)C4=C(CC1)C=C(C=C4)C(=O)NC</smiles> is 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide. It has the role of receptor modulator . It is also related to or classified as organonitrogen heterocyclic compound , organic molecular entity .


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


The molecule <smiles>[30Si]</smiles> is the stable isotope of silicon with relative atomic mass 29.9737702. The least abundant (3.09 atom percent) isotope of naturally occurring silicon.


The molecule <smiles>CNC</smiles> is a secondary aliphatic amine where both N-substituents are methyl. It has a role as a metabolite. It is a secondary aliphatic amine and a member of methylamines. It is a conjugate base of a dimethylaminium.


The molecule <smiles>[Se-][C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C</smiles> <smiles>[Se-][C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as organoselenium compound .


The molecule <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O[C@H]3CC[C@H](O)[C@H](C)O3)C(=O)c2c1O</smiles> <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O[C@H]3CC[C@H](O)[C@H](C)O3)C(=O)c2c1O</smiles> is Urdamycin G.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(CC(C1)=O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(CC(C1)=O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C</smiles> is A cholanic acid anion that is the conjugate base of 3,7,12-trioxo-5beta-cholanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as cholanic acid anion .


The molecule <smiles>C(N[C@@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O</smiles> <smiles>C(N[C@@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O</smiles> is A diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate that has S configuration. It is also related to or classified as diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate  .


The molecule <smiles>C(=O)(C)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)CC(C)C)CC(C)C)CCC(O)=O)CCCNC(=N)N)=O)CC=4C=CC(O)=CC4)CCCCN)CCC3)CCC2)[C@@H](C)CC)[C@H](O)C)=O)CCC(O)=O)CCCNC(=N)N)CCCCN)CC(C)C)CCC(=O)O)CCC(O)=O)[C@@H](C)CC)CC=5C=CC(=CC5)O)[C@H](O)C)CO)CO)CCSC)CCC1)CC(=O)O</smiles> <smiles>C(=O)(C)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)CC(C)C)CC(C)C)CCC(O)=O)CCCNC(=N)N)=O)CC=4C=CC(O)=CC4)CCCCN)CCC3)CCC2)[C@@H](C)CC)[C@H](O)C)=O)CCC(O)=O)CCCNC(=N)N)CCCCN)CC(C)C)CCC(=O)O)CCC(O)=O)[C@@H](C)CC)CC=5C=CC(=CC5)O)[C@H](O)C)CO)CO)CCSC)CCC1)CC(=O)O</smiles> is A 27-membered polypeptide comprising the sequence Ac-Asp-Pro-Met-Ser-Ser-Thr-Tyr-Ile-Glu-Glu-Leu-Gly-Lys-Arg-Glu-Val-Thr-Ile-Pro-Pro-Lys-Tyr-Arg-Glu-Leu-Leu-Ala-NH2. An acetylated synthetic peptide from human calpastatin that strongly inhibits both calpains I and II but not papain (a cysteine protease) or trypsin (a serine protease). It has the role of EC 3.4.22.52 (calpain-1) inhibitor . It has the role of EC 3.4.22.53 (calpain-2) inhibitor . It is also related to or classified as polypeptide  .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C/C(=O)C</smiles> is a methyl propenyl ketone in which the double bond has (E)-configuration. It is a key odorant responsible for the chestnut-like aroma in green tea. It has a role as a flavouring agent and a plant metabolite. It is a methyl propenyl ketone and a volatile organic compound.


The molecule <smiles>[Br-].CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12</smiles> <smiles>[Br-].CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12</smiles> is the organic bromide salt of ethidium. It has the role of geroprotector . It has the role of intercalator . It has the role of trypanocidal drug . It is also related to or classified as organic bromide salt .


The molecule <smiles>[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is 5beta-pregnane. It is also related to or classified as C21-steroid  . It is also related to or classified as pregnane  .


The molecule <smiles>O(C(=O)C/C=C\CCCCC)C</smiles> <smiles>O(C(=O)C/C=C\CCCCC)C</smiles> is Methyl (xi)-3-nonenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O(C=1C=C(CCN(CCC)CCC)C=CC1OC)CCC2=CC=CC=C2.[H]Cl</smiles> <smiles>O(C=1C=C(CCN(CCC)CCC)C=CC1OC)CCC2=CC=CC=C2.[H]Cl</smiles> is an aromatic ether that is (2-phenoxyethyl)benzene which carries a 2-(dipropylamino)ethyl group at position 3 and a methoxy group at position 6. It is a potent and selective sigma1 receptor antagonist. It has the role of antipsychotic agent . It has the role of receptor modulator . It is also related to or classified as hydrochloride , tertiary amino compound , methoxybenzenes , aromatic ether .


The molecule <smiles>C/C(=C\\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)/C(=O)[O-]</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-methylfumaroyl-CoA. It is a conjugate base of a 3-methylfumaryl-CoA.


The molecule <smiles>CC[C@@H]1[C@@H](O)[NH+]2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O</smiles> <smiles>CC[C@@H]1[C@@H](O)[NH+]2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O</smiles> is an indole alkaloid cation that is the conjugate acid of 17-O-acetylnorajmaline, obtained by protonation of the tertiary amino function.  Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 17-O-acetylnorajmaline . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O</smiles> is a cholesteryl glycoside in which cholesterol is linked glycosidically via its 3-hydroxy group to 6-O-myristoyl-alpha-D-glucose. Produced naturally by Helicobacter pylori, a bacteria that colonizes the stomach and which is associated with protection against asthma, it is also chemically synthesized as PI57.


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H]([C@H](O)CC2)C)C)C(=CCO)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H]([C@H](O)CC2)C)C)C(=CCO)C</smiles> is Carneic acid I. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O=C1NC=2C(=O)C(=C(OC)C(C2)=O)[C@H](O)[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> <smiles>O=C1NC=2C(=O)C(=C(OC)C(C2)=O)[C@H](O)[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> is 15-Hydroxygeldanamycin. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


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


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C</smiles> is A cholanic acid anion that is the conjugate base of ursocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as cholanic acid anion .


The molecule <smiles>[H]C(C)=CC(O)=O</smiles> <smiles>[H]C(C)=CC(O)=O</smiles> is A butenoic acid having the double bond at position C-2. It is a conjugate acid of but-2-enoate . It is also related to or classified as butenoic acid , alpha,beta-unsaturated monocarboxylic acid .


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)O)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.


The molecule <smiles>O1OC(CC1C(OO)CCCCCCCC(OC)=O)/C=C/C=C/CC</smiles> <smiles>O1OC(CC1C(OO)CCCCCCCC(OC)=O)/C=C/C=C/CC</smiles> is methyl 9-hydroperoxy-10,12-epidioxy-13,15-octadecadienoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O1C([C@H](O)CC[C@@]1(C)C=C)(C)C</smiles> <smiles>O1C([C@H](O)CC[C@@]1(C)C=C)(C)C</smiles> is Linalool oxide (trans-pyranoid). It is also related to or classified as linalool oxide pyranoside  .


The molecule <smiles>O(C(=O)CCCCCCCCCCCCC(C)C)C</smiles> <smiles>O(C(=O)CCCCCCCCCCCCC(C)C)C</smiles> is methyl 14-methylpentadecanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[H]O[Cr](=O)(=O)O[Cr](=O)(=O)O[H]</smiles> <smiles>[H]O[Cr](=O)(=O)O[Cr](=O)(=O)O[H]</smiles> is dichromic acid. It is a conjugate acid of hydrogen dichromate . It is also related to or classified as chromium oxoacid .


The molecule <smiles>CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC(=C(C=C4)N5CCNCC5)C(F)(F)F)C6=CN=C(C=C6)OC.C(=C\\C(=O)O)\\C(=O)O</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 a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It contains a BGT226(1+).


The molecule <smiles>ClC(Cl)(C(Cl)(Cl)[H])[H]</smiles> <smiles>ClC(Cl)(C(Cl)(Cl)[H])[H]</smiles> is 1,1,2,2-tetrachlorethane-d2. It has the role of NMR solvent . It is also related to or classified as chloroethanes , deuterated compound .


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C(=O)O)O)[O-])C</smiles> is the dihydroxybenzoate anion formed by loss of a proton from the carboxy group of 3,4-dihydroxy-5-polyprenylbenzoic acid. The major species present at pH 7.3, it is an intermediate in the formation of ubiquinone. It is a conjugate base of a 3,4-dihydroxy-5-polyprenylbenzoic acid.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)OCCCCCN</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)OCCCCCN</smiles> is A disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-L-rhamnosyl residue. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CC1CC2OC(=O)C(=C)C2CC2(C)C(O)C3OC3C12</smiles> <smiles>CC1CC2OC(=O)C(=C)C2CC2(C)C(O)C3OC3C12</smiles> is an  azulenofuran that is decahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one substituted by a hydroxy group at position 8, methyl groups at positions 2 and 7a and a methylidene group at position 6. It has the role of plant metabolite . It is also related to or classified as sesquiterpene lactone , azulenofuran .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2S)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=CC(=C(C(C1(C)C)=O)C(/C=C(/C2=CC=CC=C2)\O)=O)O)OC</smiles> <smiles>C1(=CC(=C(C(C1(C)C)=O)C(/C=C(/C2=CC=CC=C2)\O)=O)O)OC</smiles> is Syzygiol. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)COC(=O)CC(O)=O</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)COC(=O)CC(O)=O</smiles> is afrormosin 7-o-(6''-malonylglucoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>O.O.O.O.Cl[Mn]Cl</smiles> is a hydrate that is the tetrahydrate form of manganese(II) chloride. It has a role as a nutraceutical and a MRI contrast agent. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.


The molecule <smiles>CCNC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CCNC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion of N(5)-ethyl-L-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has the role of plant metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)O)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)O)=C\CCCCCCCC</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z-octadecenoic acid (oleic acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is oleic acid . It is a conjugate acid of N-(9Z-octadecenoyl)-(2S)-hydroxyglycinate . It is also related to or classified as N-acyl-(2S)-hydroxyglycine  .


The molecule <smiles>NCCCCCC(=O)NCCCCCC(O)=O</smiles> <smiles>NCCCCCC(=O)NCCCCCC(O)=O</smiles> is the N-(6-aminohexanoyl) derivative of 6-aminohexanoic acid. Its functional parent is hexanoic acid . It is a conjugate acid of N-(6-aminohexanoyl)-6-aminohexanoate . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>O=C1C(=CCC(=O)O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)[C@@]4([C@H]([C@@H]3[C@@H]5[C@@H](C[C@@H]1C)O5)O4)C)CC6=CC=CC=C6)C</smiles> <smiles>O=C1C(=CCC(=O)O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)[C@@]4([C@H]([C@@H]3[C@@H]5[C@@H](C[C@@H]1C)O5)O4)C)CC6=CC=CC=C6)C</smiles> is Epoxyrosellichalasin. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23</smiles> <smiles>[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23</smiles> is apomorphine. It has the role of emetic . It has the role of serotonergic drug . It has the role of antiparkinson drug . It has the role of alpha-adrenergic drug . It has the role of dopamine agonist . It has the role of antidyskinesia agent . It is also related to or classified as aporphine alkaloid .


The molecule <smiles>C=1C(=CC=C(C1F)OC2=C3C(=NC=N2)NN=C3)NC(NC4=NOC(=C4)C(C)(C)C)=O</smiles> <smiles>C=1C(=CC=C(C1F)OC2=C3C(=NC=N2)NN=C3)NC(NC4=NOC(=C4)C(C)(C)C)=O</smiles> is A member of the class of phenylureas that is urea in which one of the nitrogens has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group, while the other has been substituted by a 3-fluoro-4-hydroxyphenyl group, the hydroxy group has been converted to the corresponding 1H-pyrazolo[3,4-d]pyrimidin-4-yl ether. It is an FLT3 (fms-like tyrosine kinase 3)and Wnt/beta-catenin signaling inhibitor. It has the role of tyrosine kinase inhibitor . It has the role of Wnt signalling inhibitor .    It is also related to or classified as isoxazoles  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as phenylureas , aromatic ether , pyrazolopyrimidine .


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)/C=C/CCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-octenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-octenedioyl-CoA.


The molecule <smiles>CC(CCNC(N)=N)C(N)C(O)=O</smiles> <smiles>CC(CCNC(N)=N)C(N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is arginine carrying a methyl group at position 3. It is a rare amino acid produced by Pseudomonas syringae syringae, with a strong toxicity against Pseudomonas syringae glycinea, two soybean pathogens. It has the role of toxin . It has the role of antibacterial agent . It has the role of bacterial metabolite . Its functional parent is arginine .  It is also related to or classified as polar amino acid  . It is also related to or classified as guanidines , non-proteinogenic alpha-amino acid .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of xylitol 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. Its functional parent is xylitol . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1=CN(C(=O)NC1=O)C</smiles> is a pyrimidone that is uracil with methyl group substituents at positions 1 and 5. It has a role as a metabolite. It derives from a uracil.


The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO</smiles> <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO</smiles> is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has the role of coenzyme . It has the role of nutraceutical . Its functional parent is pantothenic acid . It is also related to or classified as organic disulfide  .


The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@]4(O[C@]4([C@H]([C@@H]3C=CC[C@@H]([C@H]([C@H](C=C1)C)O)C)O)C)C)CC5=CC=CC=C5</smiles> <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@]4(O[C@]4([C@H]([C@@H]3C=CC[C@@H]([C@H]([C@H](C=C1)C)O)C)O)C)C)CC5=CC=CC=C5</smiles> is Epoxycytochalasin Z8. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[C@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C\C=C/C=C/[C@H](C/C=C\CCCCC)O)([H])COP(OCCN)(O)=O</smiles> <smiles>[C@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C\C=C/C=C/[C@H](C/C=C\CCCCC)O)([H])COP(OCCN)(O)=O</smiles> is PE(P-18:0/20:4(5Z,8Z,10E,14Z)(12OH[S])).  It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as oxidized glycerophosphoethanolamine .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)NS2</smiles> is an organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. It has a role as a disinfectant, a platelet aggregation inhibitor, an environmental contaminant, a xenobiotic, a drug allergen and a sensitiser. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound.


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


The molecule <smiles>O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O</smiles> is A D-xylopyranose in with an alpha-configuration at the anomeric position. It has the role of algal metabolite . It is also related to or classified as D-xylopyranose  .


The molecule <smiles>O=C(O)C[C@@H]1[C@H]([C@@H](O)CC1)C/C=C\CC</smiles> <smiles>O=C(O)C[C@@H]1[C@H]([C@@H](O)CC1)C/C=C\CC</smiles> is 7-iso-cucurbic acid. Its functional parent is jasmonic acid . It is also related to or classified as lipid  .


The molecule <smiles>[Br-].[Br-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\C1=C\CO)c1ccccc1N1\C=C3\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\C5=C\CO)c5ccccc5N(\C=C2/[C@@]41[H])[C@@]37[H]</smiles> <smiles>[Br-].[Br-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\C1=C\CO)c1ccccc1N1\C=C3\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\C5=C\CO)c5ccccc5N(\C=C2/[C@@]41[H])[C@@]37[H]</smiles> is the organic bromide salt of alcuronium. It has the role of drug allergen . It is also related to or classified as organic bromide salt .


The molecule <smiles>N1([C@@H](CCCC1)C(=O)O)O</smiles> <smiles>N1([C@@H](CCCC1)C(=O)O)O</smiles> is an N-hydroxypipecolic acid in which the chiral centre has L configuration. Its functional parent is L-pipecolic acid . It is also related to or classified as N-hydroxypipecolic acid  .


The molecule <smiles>C(C(CO)(C(=O)O)N)O</smiles> is a serine derivative in which the alpha-hydrogen of serine is replaced by a hydroxymethyl group. It is an aminodiol, a dihydroxy monocarboxylic acid and a serine derivative.


The molecule <smiles>[O-]C(=O)CC=[N+]([O-])[O-]</smiles> <smiles>[O-]C(=O)CC=[N+]([O-])[O-]</smiles> is dianion of 3-aci-nitropropanoic acid arising from deprotonation of carboxy and nitro groups; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O</smiles> is this compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. It is a glycoside and a member of indoles.


The molecule <smiles>[C@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)([H])COP(OCCN)(O)=O</smiles> <smiles>[C@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)([H])COP(OCCN)(O)=O</smiles> is PE(P-16:0/20:4(5Z,8Z,10E,14Z)(12OH[S])).  It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as oxidized glycerophosphoethanolamine .


The molecule <smiles>OC[C@]1(O)OC[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@]1(O)OC[C@@H](O)[C@H]1O</smiles> is A D-ribulose with an alpha-configuration at the anomeric position. It is also related to or classified as D-ribulose  .


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)OC(=O)C6=CC(=C(C=C6)O)OC)C(=O)O)C)C)C(=O)O</smiles> is a pentacyclic triterpenoid, a dicarboxylic acid, an aromatic ether and a member of phenols. It has a role as a plant metabolite. It derives from a vanillic acid.


The molecule <smiles>O=C1C(=CCC(=O)O[C@@]23C(=O)N[C@H]([C@@H]2[C@]4(C)[C@]([C@H]([C@@H]3C=CC[C@@H]1C)O)(O4)C)CC5=CC=CC=C5)C</smiles> <smiles>O=C1C(=CCC(=O)O[C@@]23C(=O)N[C@H]([C@@H]2[C@]4(C)[C@]([C@H]([C@@H]3C=CC[C@@H]1C)O)(O4)C)CC5=CC=CC=C5)C</smiles> is Epoxycytochalasin Z17. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>O[C@@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is A xylose phosphate that is alpha-D-xylose carrying a phosphate group at position 1. Its functional parent is alpha-D-xylose . It is a conjugate acid of alpha-D-xylose 1-phosphate(2-) . It is also related to or classified as xylose phosphate .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> is A pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-carboxy substituents. It is found in the bark and other plant parts of several species of plants including Syzygium claviflorum. It exhibits anti-HIV, antimalarial, antineoplastic and anti-inflammatory properties. It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of anti-HIV agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)(C)CCC(=O)OC)C(=C)C</smiles> is a triterpenoid that is the methyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a secondary alcohol, a triterpenoid and a methyl ester. It derives from a lansiolic acid.


The molecule <smiles>[O-]C(=O)\C=C1OC(=O)C(Cl)=C/1</smiles> <smiles>[O-]C(=O)\C=C1OC(=O)C(Cl)=C/1</smiles> is the conjugate base of trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3R,9R,10S)-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]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=C(C=C1O)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; additional methyl and methoxy groups are also present at positions C-3 and C-6 respectively. It is a polyprenylhydroquinone and a member of hydroquinones.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a beta-D-glucuronosyl-(1->2)-glucuronic acid residue attached at position 17. Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one . It is a conjugate acid of 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-) . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as steroid glucosiduronic acid , disaccharide derivative .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)[O-])O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-galactoside; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-galactoside.


The molecule <smiles>CS(=O)C1=CC(=CC(=C1O)CO)O</smiles> is a benzyl alcohol with hydroxy substituents at positions 2 and 5 and a methanesulfinyl group at position 3. It is a fungal secondary metabolite from Ampelomyces sp. SC0307 and has antibacterial activity against Escherichia coli, Pseudomonas aeruginosa and Proteus vulgaris. It has a role as a metabolite and an antibacterial agent. It is a sulfoxide, a member of benzyl alcohols and a member of hydroquinones.


The molecule <smiles>O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1</smiles> is the (2S,3S)-stereoisomer of dihydromyricetin. It is also related to or classified as dihydromyricetin  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>CCCCC(O)C(O)CO</smiles> <smiles>CCCCC(O)C(O)CO</smiles> is A triol comprising heptane substituted with hydroxy groups at C-1, -2 and -3. It is also related to or classified as triol .


The molecule <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](N(C)C)CC3)C)[C@H](O)C45C1(O4)[C@@H](O)[C@@H](CC(=O)O)O[C@@H]5C</smiles> <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](N(C)C)CC3)C)[C@H](O)C45C1(O4)[C@@H](O)[C@@H](CC(=O)O)O[C@@H]5C</smiles> is Qinimycin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(C(Cl)(F)F)(F)(Cl)Cl</smiles> <smiles>C(C(Cl)(F)F)(F)(Cl)Cl</smiles> is 1,1,2-Trichlorotrifluoroethane. It has the role of NMR solvent . It has the role of refrigerant . It is also related to or classified as chlorofluorocarbon , haloalkane .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> is the D-enantiomer of dTDP-galactose. It is a conjugate acid of dTDP-D-galactose(2-) . It is also related to or classified as dTDP-galactose .


The molecule <smiles>[CH](C(=O)O)N</smiles> is an alpha-amino-acid radical derived from glycine. It has a role as a fundamental metabolite. It derives from a glycine.


The molecule <smiles>COC1=CC(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(OC)=C(O)C(O)=C2)C(=O)\C=C\C2=CC(OC)=C(O)C(O)=C2)=CC(O)=C1O</smiles> <smiles>COC1=CC(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(OC)=C(O)C(O)=C2)C(=O)\C=C\C2=CC(OC)=C(O)C(O)=C2)=CC(O)=C1O</smiles> is A N(1),N(5),N(10)-tri-(5-hydroxyferuloyl)-spermidine in which the three double bonds adopt trans-configuration. Its functional parent is (E)-5-hydroxyferulic acid . It is also related to or classified as N(1),N(5),N(10)-tri-(5-hydroxyferuloyl)-spermidine  .


The molecule <smiles>[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2</smiles> <smiles>[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2</smiles> is A hydrochloride obtained by combining amantadine and hydrochloric acid in equimolar amounts. It has the role of antiviral agent . It has the role of dopamine agonist . It has the role of NMDA receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>[O-]C(=O)[C@H]1CCC=N1</smiles> <smiles>[O-]C(=O)[C@H]1CCC=N1</smiles> is A 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (R)-1-pyrroline-5-carboxylic acid. It is also related to or classified as 1-pyrroline-5-carboxylate  .


The molecule <smiles>C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)Cl)O)Cl)Cl</smiles> is a phenylureathat is urea substituted by 4-chloro-2-hydroxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas.


The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is 7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one. It has the role of bile acid metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid , 26-hydroxy steroid .


The molecule <smiles>O=C1OC2=C(C=CC(=C2)OC3OC(C(OC)C(C3O)OC(=O)C=4NC(C)=CC4)(C)C)C(=C1NC(=O)C5=CC(OC)=C(O)C=C5)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2)OC3OC(C(OC)C(C3O)OC(=O)C=4NC(C)=CC4)(C)C)C(=C1NC(=O)C5=CC(OC)=C(O)C=C5)O</smiles> is Declovanillobiocin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C1(C(C(=C(C(C1(C)C)=O)C(CCC2=CC=CC=C2)=O)O)(C)C)=O</smiles> <smiles>C1(C(C(=C(C(C1(C)C)=O)C(CCC2=CC=CC=C2)=O)O)(C)C)=O</smiles> is Grandiflorone.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .


The molecule <smiles>C[C@@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC4=CC(=CO4)C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by methoxy group at position 7, methyl group at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.


The molecule <smiles>OC1C=2C(N(C1)C)=CC(C(C2)=NNC(N)=O)=O</smiles> <smiles>OC1C=2C(N(C1)C)=CC(C(C2)=NNC(N)=O)=O</smiles> is carbazochrome. Its functional parent is semicarbazide . It is also related to or classified as indoles .


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


The molecule <smiles>CCCCNC(=O)COC(=O)C1=CC2=C(S1)N(N=C2C)C3=CC=CC=C3</smiles> <smiles>CCCCNC(=O)COC(=O)C1=CC2=C(S1)N(N=C2C)C3=CC=CC=C3</smiles> is 3-methyl-1-phenyl-5-thieno[2,3-c]pyrazolecarboxylic acid [2-(butylamino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=C(C=C1)CC(=O)O)OC</smiles> is a phenylacetic acid substituted at positions 3 and 4 by methoxy groups. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a dimethoxybenzene and a member of phenylacetic acids.


The molecule <smiles>O(C(=O)CCCC/C=C/CC)C</smiles> <smiles>O(C(=O)CCCC/C=C/CC)C</smiles> is formyl 6E-nonenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C(OC(CCCCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> <smiles>C(OC(CCCCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> is an O-acylcarnitine in which the acyl group is specified as heptadecanoyl. It has the role of biomarker . It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is heptadecanoic acid . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a (S)-NADHX(1-).


The molecule <smiles>O1C([C@@H](O)CC[C@@]1(C)C=C)(C)C</smiles> <smiles>O1C([C@@H](O)CC[C@@]1(C)C=C)(C)C</smiles> is Linalool oxide III. It is also related to or classified as linalool oxide pyranoside  .


The molecule <smiles>COC1=CC=C(O)C(C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]2CCCNC[C@H]2NC(=O)C2=CC=NC=C2)=C1F</smiles> <smiles>COC1=CC=C(O)C(C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]2CCCNC[C@H]2NC(=O)C2=CC=NC=C2)=C1F</smiles> is A member of the class of azepanes that is azepane substituted by (pyridin-4-ylcarbonylamino and [4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]oxy groups at positions 3 and 4 (the 3R,4R-stereoisomer). It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as phenols  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monomethoxybenzene , pyridinecarboxamide , benzoate ester , azepanes , aromatic ketone .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C</smiles> <smiles>CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C</smiles> is the methanesulfonate salt of bitolterol. A beta2-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of anti-asthmatic drug . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as diester  . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](NC)CC3)C)[C@H](O)C45C1(O4)[C@@H](O)[C@@H](CC(=O)O)O[C@@H]5C</smiles> <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](NC)CC3)C)[C@H](O)C45C1(O4)[C@@H](O)[C@@H](CC(=O)O)O[C@@H]5C</smiles> is Qinimycin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 2-hydroxy-17beta-estradiol . It is a conjugate acid of 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 2-hydroxy steroid .


The molecule <smiles>C1CCNC(=O)C1</smiles> is a delta-lactam that is piperidine which is substituted by an oxo group at position 2. It has a role as an EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor. It is a member of piperidones and a delta-lactam.


The molecule <smiles>CC1(C)C2CC(=O)C1(C)CC2O</smiles> <smiles>CC1(C)C2CC(=O)C1(C)CC2O</smiles> is A cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 5. Its functional parent is camphor . It is also related to or classified as bornane monoterpenoid , cyclic monoterpene ketone .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-sedoheptulopyranose 7-phosphate.


The molecule <smiles>C1CC[NH+]2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O</smiles> is an organic cation that is the conjugate acid of lupanine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lupanine.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C=4C=CC(=CC4)CC(C)C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C=4C=CC(=CC4)CC(C)C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


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)CCCCCCCC=C)O</smiles> is a monounsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-decenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a dec-9-enoic acid. It is a conjugate acid of a 9-decenoyl-CoA(4-).


The molecule <smiles>CCCCCC(=O)SCCC</smiles> <smiles>CCCCCC(=O)SCCC</smiles> is A thioester obtained by the formal condensation of the carboxy group of hexanoic acid with the thiol group of propane-1-thiol. It has the role of plant metabolite . Its functional parent is hexanoic acid . Its functional parent is propane-1-thiol . It is also related to or classified as thioester  .


The molecule <smiles>Oc1ccc(\C=C/C([O-])=O)cc1O</smiles> <smiles>Oc1ccc(\C=C/C([O-])=O)cc1O</smiles> is the conjugate base of cis-caffeic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C=1(C(=C(C2=C(C1C)OC(=CC2=O)C3=CC=CC=C3)O)C)OC</smiles> <smiles>C=1(C(=C(C2=C(C1C)OC(=CC2=O)C3=CC=CC=C3)O)C)OC</smiles> is Desmosflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(C)(C)C1=CC=C(C=C1)OCC(CN2CCC(CC2)C(=O)OCC)O</smiles> <smiles>CCC(C)(C)C1=CC=C(C=C1)OCC(CN2CCC(CC2)C(=O)OCC)O</smiles> is 1-[2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-4-piperidinecarboxylic acid ethyl ester.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)C</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)C</smiles> is ponasterone A.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytoecdysteroid , 20-hydroxy steroid , 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 22-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>C1COCC[NH+]1CCS(=O)(=O)[O-]</smiles> is a Good's buffer substance, pKa = 6.15 at 20 ℃. It is a zwitterion and a MES. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholino)ethanesulfonic acid.


The molecule <smiles>COC1=CC2=C(CC(CO2)C3=C(C=C(C=C3)O)O)C(=C1)OC</smiles> is a hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from an isoflavan.


The molecule <smiles>[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C</smiles> <smiles>[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C</smiles> is zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as zwitterion  .