anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [NH+]1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](C[NH2+]CCC3)C)(=O)=O [NH+]1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](C[NH2+]CCC3)C)(=O)=O is A ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane. It is a conjugate acid of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane . It is also related to or classified as ammonium ion derivative .
The molecule C1CCC(=NNC2=NC(=CS2)C3=CC=C(C=C3)Cl)C1 is a member of the class of 1,3-thiazole bearing 2-cyclopentylidenehydrazino and 4-chlorophenyl substituents at positions 2 and 4 respectively. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.
The molecule [H]C(CSC)=O [H]C(CSC)=O is an aldehyde that is acetaldehyde in which one of the methyl hydrogens has been replaced by a methylsulfanyl group. Its functional parent is acetaldehyde . It is also related to or classified as aldehyde  . It is also related to or classified as methyl sulfide  .
The molecule N=1C2=C(N=C(C(N2C)=O)C(CC)O)C(NC1N)=O N=1C2=C(N=C(C(N2C)=O)C(CC)O)C(NC1N)=O is A member of the class of pteridines that is lpteridine-4,7(3H,8H)-dione carrying additional amino, 1-hydroxypropyl and methyl substituents at positions 2, 6 and 8. It has the role of animal metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pteridines .
The molecule O[C@H]1CCCC[C@H]1O O[C@H]1CCCC[C@H]1O is A cyclohexane-1,2-diol with cis-configuration. It has the role of human xenobiotic metabolite . It is also related to or classified as cyclohexane-1,2-diol  .
The molecule CC\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(O)=O CC\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(O)=O is (+)-cucurbic acid. It has the role of jasmonates . Its functional parent is jasmonic acid . It is also related to or classified as hydroxy monocarboxylic acid .
The molecule CCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-] is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-dodecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-dodecanoyltaurine.
The molecule O(C(=O)CCCCC)C=C O(C(=O)CCCCC)C=C is n-Caproic acid vinyl ester. It is also related to or classified as fatty acid ester  .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is major microspecies at pH 7.3. It is also related to or classified as short chain fatty acyl-CoA(4-)  .
The molecule [H]C(CC)=CC([O-])=O [H]C(CC)=CC([O-])=O is A pentenoate having the double bond at the 2-position. It is also related to or classified as pentenoate  .
The molecule C=1C=C2C(=CC1O)SC(=N2)C3=NC(=CS3)C(=O)O C=1C=C2C(=CC1O)SC(=N2)C3=NC(=CS3)C(=O)O is A member of the class of 1,3-thiazolemonocarboxylic acids that is 1,3-thiazole-4-carboxylic acid in which the hydrogen at position 2 has been replaced by a 6-hydroxy-1,3-benzothiazol-2-yl group. It has the role of luciferin . It has the role of animal metabolite . It is also related to or classified as phenols  . It is also related to or classified as benzothiazoles , 1,3-thiazolemonocarboxylic acid , biaryl .
The molecule O(C1C(O)C(OC(OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3CC=C(C)C)C4=CC=C(O)C=C4)C1O)COC5OCC(O)(C5O)CO)C6OC(C(O)C(O)C6O)C O(C1C(O)C(OC(OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3CC=C(C)C)C4=CC=C(O)C=C4)C1O)COC5OCC(O)(C5O)CO)C6OC(C(O)C(O)C6O)C is 8-Prenylkaempferol 3-rhamnosyl-(1->3)-[apiosyl-(1->6)-glucoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O is a cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-O-methyl-alpha-L-glucopyranoside derivative. Found in the seeds of Cerbera odollamand in Thevetia ahouia and Thevitia neriifolia. It has a role as a cardiotonic drug, a toxin and a neuroprotective agent. It derives from a digitoxigenin.
The molecule C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O is an amino hexasaccharide consisting of six N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3), (1->2), (1->2) and (1->2). It is also related to or classified as amino hexasaccharide .
The molecule O1CC(CC2=C1C(CC=C(C)C)=C(O)C=C2)C3=C(O)C=C(OC)C=C3 O1CC(CC2=C1C(CC=C(C)C)=C(O)C=C2)C3=C(O)C=C(OC)C=C3 is 4'-O-Methylpreglabridin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC is 1-tetradecanoyl-2-icosanoyl-sn-glycero-3-phosphocholine. It has the role of human xenobiotic metabolite . Its functional parent is icosanoic acid . Its functional parent is tetradecanoic acid . It is also related to or classified as phosphatidylcholine 34:0  .
The molecule COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2 is a member of the class of phenylureas that is N-(2-methoxyphenyl)urea in which one of the two protons on the free NH2 function has been replaced by a 2-naphthyl group. It is a member of naphthalenes, a member of phenylureas and a monomethoxybenzene.
The molecule O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2OC)C=3C(OC)=C(OC)C(OC)=C(OC)C3 O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2OC)C=3C(OC)=C(OC)C(OC)=C(OC)C3 is 5,6,7,2',3',4',5'-Heptamethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule OC1C=CC(CC(=O)C([O-])=O)(C=C1)C([O-])=O OC1C=CC(CC(=O)C([O-])=O)(C=C1)C([O-])=O is A  dicarboxylic acid dianion that is the conjugate base of  prephenic acid; major species at pH 7.3. It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as dicarboxylic acid dianion  .
The molecule O[C@H](C1=CC(O)=C(OC)C=C1)C(O)=O O[C@H](C1=CC(O)=C(OC)C=C1)C(O)=O is 3-Hydroxy-4-methoxymandelate. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which the hydrogens of the methylidene group are replaced by 4-aminophenyl and 3-methyl-4-aminophenyl groups. The monohydrochloride salt is the histological dye 'rosanilin'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an imine and a substituted aniline. It is a conjugate base of a rosanilin(1+).
The molecule O(CCCC)C(=O)C=1C(O)=CC=CC1 O(CCCC)C(=O)C=1C(O)=CC=CC1 is Butyl salicylate. 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 C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O is an amino pentasaccharide consisting of five N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3), (1->2) and (1->2). It is also related to or classified as amino pentasaccharide .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O is a high-mannose oligosaccharide that is Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc in which the hydroxy group at position 3 of the initial mannosyl gruop has been converted to the corresponding alpha-D-glucoside. It is a polysaccharide, a high-mannose oligosaccharide and a N-glycan derivative. It derives from a Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.
The molecule C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([N+](CCC3=CC5=C2OCO5)(C)C)[H] C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([N+](CCC3=CC5=C2OCO5)(C)C)[H] is A aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of bulbocapnine. Its functional parent is bulbocapnine .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as aporphine alkaloid .
The molecule O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC3=CC=C(O)C=C3)C=CC(OC)=C2)CO O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC3=CC=C(O)C=C3)C=CC(OC)=C2)CO is 4'-O-Methyldavidioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule FC(F)(F)C1=CC(O)=C(C=C1)C(O)=O FC(F)(F)C1=CC(O)=C(C=C1)C(O)=O is 2-Hydroxy-4-trifluoromethyl benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .
The molecule CC(C)C[C@@H](N)C([O-])=O CC(C)C[C@@H](N)C([O-])=O is the D-enantiomer of leucinate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of bacterial metabolite . It is also related to or classified as leucinate  .
The molecule CC(C)C[C@H](C(=O)[O-])[NH3+] is a D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-leucine; major species at pH 7.3. It is a tautomer of a D-leucine.
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ursodeoxycholic acid. Its functional parent is ursodeoxycholic acid . It is a conjugate acid of ursodeoxycholoyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .
The molecule C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)C(C)C C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)C(C)C is A dipeptide obtained by formal condensation of the carboxy group of pyroglutamic acid with the amino group of valine. Its functional parent is L-valine . Its functional parent is 5-oxo-L-proline . It is a conjugate acid of pyroglutamylvalinate . It is also related to or classified as dipeptide  .
The molecule C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@](C(C2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@](C(C2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O is A group of trihydroxy-5beta-cholanic acids that are the 6,7-diastereoisomers of 3alpha,6,7-trihydroxy-5beta-cholan-24-oic acid.    It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as C24-steroid , trihydroxy-5beta-cholanic acid , bile acid , 7-hydroxy steroid , 6-hydroxy steroid .
The molecule CCCC[C@@H](C)[C@@H]([C@H](C)C(=O)/C(=C/[C@H]([C@H]([C@H](C(=O)N/C=C\\C1=CC(=C(C=C1)O)Cl)OCC)O)OC)/C)O is a monocarboxylic acid amide with formula C28H42ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has a role as an antimicrobial agent and a bacterial metabolite. It is a diol, an enone, an ether, a monocarboxylic acid amide, a member of phenols, a secondary alcohol and a member of monochlorobenzenes.
The molecule CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C is mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers. It has the role of pyrethroid ester insecticide . Its functional parent is chrysanthemic acid . It is also related to or classified as cyclopropanes , imidazolidinone .
The molecule OC(=O)[C@H](CCCCCCCCCCCCCCCC)C(C(O)=O)=C OC(=O)[C@H](CCCCCCCCCCCCCCCC)C(C(O)=O)=C is Ceriporic acid B. It is also related to or classified as long-chain fatty acid  .
The molecule C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)(O)O.O=[W]=O is a W-molybdopterin cofactor in which the coordinated tungsten species is WO2. It is a conjugate acid of a WO2-molybdopterin cofactor(2-).
The molecule O(CC(C)C)C1=NC=CN=C1 O(CC(C)C)C1=NC=CN=C1 is 2-Methoxy-(3 or 5 or 6)-isopropylpyrazine. It is also related to or classified as aromatic ether .
The molecule C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O is sirohydrochlorin. It has the role of cofactor . It has the role of Escherichia coli metabolite . It is a conjugate acid of sirohydrochlorin(8-) . It is also related to or classified as isobacteriochlorins .
The molecule O1C(CC(=O)C2=C1C(OC)=C(OC)C(OC)=C2OC)C3=CC(OC)=C(OC)C(OC)=C3 O1C(CC(=O)C2=C1C(OC)=C(OC)C(OC)=C2OC)C3=CC(OC)=C(OC)C(OC)=C3 is 5,6,7,8,3',4',5'-Heptamethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C([C@H](C(=O)O)N)ONC(=O)N is a serine derivative that is D-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a D-serine derivative and a D-alpha-amino acid. It is a tautomer of an O-ureido-D-serine zwitterion.
The molecule [H][C@@]1(CC(O)=O)OC(C)(C)[C@]([H])(CC(O)=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1 [H][C@@]1(CC(O)=O)OC(C)(C)[C@]([H])(CC(O)=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1 is deoxylimonoic acid D-ring-lactone. It is a conjugate acid of deoxylimononate D-ring-lactone(2-) . It is also related to or classified as primary alcohol  .  It is also related to or classified as lactone  . It is also related to or classified as furans , dicarboxylic acid , limonoid .
The molecule C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([NH+](CCC3=CC5=C2OCO5)C)[H] C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([NH+](CCC3=CC5=C2OCO5)C)[H] is an organic cation that is the conjugate acid of bulbocapnine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of bulbocapnine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule C[NH+]1CCC[C@@H]1C2=CN=CC=C2 is the conjugate acid of (R)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nicotine. It is an enantiomer of a (S)-nicotinium(1+).
The molecule CCCOP(=O)(OCCC)Oc1ccc(SC)cc1 CCCOP(=O)(OCCC)Oc1ccc(SC)cc1 is propaphos. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 4-(methylsulfanyl)phenol . It is also related to or classified as organophosphate insecticide , dialkyl aryl phosphate .
The molecule F[F+] F[F+] is difluorine(.1+). It is also related to or classified as inorganic radical cation , diatomic fluorine .
The molecule P(O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(=O)C)CO)(OP(OC[C@H]2O[C@@H](N3C(=O)NC(=O)C=C3)[C@H](O)[C@@H]2O)([O-])=O)([O-])=O.[Na+].[Na+] P(O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(=O)C)CO)(OP(OC[C@H]2O[C@@H](N3C(=O)NC(=O)C=C3)[C@H](O)[C@@H]2O)([O-])=O)([O-])=O.[Na+].[Na+] is Uridine-5'-diphospho-N-acetylgalactosamine disodium salt. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12CC=C)OC)C3=CC4=C(C=C3)OCO4 is a neolignan with formula C20H20O5 that is isolated from Ocotea cymbarum and Piper wallichii. It is active against a variety of parasites including T. cruzi, the vector for Chagas disease. It has a role as a plant metabolite, a trypanocidal drug and an antifeedant. It is a neolignan, a member of 1-benzofurans, an olefinic compound, a ring assembly, a cyclic ketone, an enol ether, an enone and a member of benzodioxoles.
The molecule CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1 CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1 is A 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1S,2S)-diastereomer of bitertanol. It is also related to or classified as 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol  .
The molecule C=1C(=CC=C(C1)O)C(CC(=O)[O-])O C=1C(=CC=C(C1)O)C(CC(=O)[O-])O is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule Cc1ccccc1 Cc1ccccc1 is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has the role of non-polar solvent . It has the role of cholinergic antagonist . It has the role of neurotoxin . It has the role of fuel additive . It is also related to or classified as volatile organic compound , toluenes , methylbenzene .
The molecule O=C(CCCC(O)=O)CC O=C(CCCC(O)=O)CC is 4-propionyl butyric acid. It is also related to or classified as medium-chain fatty acid  .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2CC(C1)=O)[H])(CC[C@@H]4O)[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2CC(C1)=O)[H])(CC[C@@H]4O)[H])C)[H])C is an androstanoid having a double bond at C-5, an oxo group at C-3 and a hydroxy group with beta-configuration at C-17.  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(5)-steroid  . It is also related to or classified as C19-steroid , androstanoid .
The molecule C([C@H](C([C@@H]([C@H](CO)O)O)=O)O)O C([C@H](C([C@@H]([C@H](CO)O)O)=O)O)O is A ketohexose that is 1,2,4,5,6-pentahydroxyhexan-3-one having L-xylo-configuration. It is also related to or classified as ketohexose  .
The molecule [Tl+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O [Tl+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O is the inorganic nitrate salt of thallium(III). It has the role of NMR chemical shift reference compound . It has the role of oxidising agent . It is also related to or classified as thallium molecular entity , inorganic nitrate salt .
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=C(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(O)C=C5)CC=C(C)C)CO O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=C(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(O)C=C5)CC=C(C)C)CO is Hexandraside E. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O=C(N1CCCCC1)/C=C/C=C\C2=CC(OC)=C(O)C=C2 O=C(N1CCCCC1)/C=C/C=C\C2=CC(OC)=C(O)C=C2 is Feruperine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=CN(C2=N)C4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O is hexaanion of 1-(5-phospho-D-ribosyl)-ATP. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-D-ribosyl)-ATP.
The molecule O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C=4C=C(OC)C(O)=C(O)C4)CO O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C=4C=C(OC)C(O)=C(O)C4)CO is Laricitrin 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule OC(=O)CCS(O)=O OC(=O)CCS(O)=O is A monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is replaced by a sulfino group. It is a conjugate acid of 3-sulfinatopropionate .  It is also related to or classified as organosulfinic acid  . It is also related to or classified as monocarboxylic acid .
The molecule C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([N+](CCC3=CC(=C2OC)OC)(C)C)[H] C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([N+](CCC3=CC(=C2OC)OC)(C)C)[H] is A aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of (S)-glaucine. It has the role of plant metabolite . Its functional parent is (S)-glaucine .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as aporphine alkaloid .
The molecule CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1 CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1 is pyridaphenthion. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 6-hydroxy-2-phenylpyridazin-3-one . It is also related to or classified as organothiophosphate insecticide , pyridazinone , organic thiophosphate .
The molecule C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2 C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2 is an organic cation that is the conjugate acid of vancomycin, obtained by deprotonation of the carboxy group and protonation of the two amino functions; major species at pH 7.3. It is a conjugate acid of vancomycin . It is also related to or classified as organic cation .
The molecule O=C1NC(C(=O)NC1CC2=CC=CC=C2)CC(O)=O O=C1NC(C(=O)NC1CC2=CC=CC=C2)CC(O)=O is L-cis-Cyclo(aspartylphenylalanyl). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F is an  organofluorine compound that is  tributylamine in which all the hydrogens have been replaced by fluorine atoms. It has the role of blood substitute . It has the role of solvent . It has the role of greenhouse gas . Its functional parent is tributylamine . It is also related to or classified as organofluorine compound  .
The molecule O=C(NCCC(O)=O)C1=CC=C(N)C=C1 O=C(NCCC(O)=O)C1=CC=C(N)C=C1 is 4-Aminobenzoyl-(beta)-alanine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O is a tetrapeptide composed of L-alanine, two L-leucine units, and L-threonine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-threonine.