anonymous041/ChEBI-Augmented huggingface dataset:
The molecule S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]1CO)(O)(=O)=O S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]1CO)(O)(=O)=O is [(2R,3R,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule C1C=C[C@H]([C@H]2C1=NC3=CC=CC=C3N2)C(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid.
The molecule NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4N=CNC4)N)=O)[C@H]3O NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4N=CNC4)N)=O)[C@H]3O is an L-histidine derivative that is the ester obtained by formal condensation of the carboxy group of L-histidine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-histidine derivative .
The molecule CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\\CCCC(=O)O)O is a hepoxilin A3 in which the stereocentre at position 8 has S-configuration It is a conjugate acid of an (8S)-hepoxilin A3(1-).
The molecule ClC(=O)C1=CC=C(C=C1)C#N ClC(=O)C1=CC=C(C=C1)C#N is an acyl chloride consisting of benzoyl chloride in which the hydrogen at position 4 is replaced by a cyano group. Its functional parent is benzoyl chloride . It is also related to or classified as nitrile  . It is also related to or classified as benzenes , acyl chloride .
The molecule C[C@H](CCCCCCCCCCCCCCCCC(=O)O)O is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid in which the 18-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a nonadecanoic acid.
The molecule [C@@H]1(N2C(NC(=O)C(=N2)C)=O)O[C@H](CO)[C@H](C1)O [C@@H]1(N2C(NC(=O)C(=N2)C)=O)O[C@H](CO)[C@H](C1)O is A N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine. It has the role of Mycoplasma genitalium metabolite . It has the role of antiviral agent . Its functional parent is 6-azathymine . It is also related to or classified as N-glycosyl-1,2,4-triazine , nucleoside analogue .
The molecule C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)[O-])O C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)[O-])O is A phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .
The molecule FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1 FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1 is 2-(perfluorooctyl)ethyl dimorpholinophosphinate. It has the role of nonionic surfactant . It is also related to or classified as organofluorine compound  . It is also related to or classified as morpholines , phosphinamidate .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC/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 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-).
The molecule OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 is A dihydroxyanthraquinone that is 1,4-dihydroxy-9,10-anthraquinone which is substituted by 6-hydroxy-1,4-diazahexyl groups at positions 5 and 8. It has the role of analgesic . It has the role of antineoplastic agent . It is also related to or classified as dihydroxyanthraquinone  .
The molecule NC(=N)NCCC[C@H](NC(=O)C1=C(NS(=O)(=O)C2=CC=CC3=NSN=C23)C=CS1)C(O)=O NC(=N)NCCC[C@H](NC(=O)C1=C(NS(=O)(=O)C2=CC=CC3=NSN=C23)C=CS1)C(O)=O is A member of the class of thiophenes that is thiophene substituted by a carbonyl-L-arginine and (2,1,3-benzothiadiazole-4-sulfonyl)amino groups at positions 2 and 3. It is an inhibitor of the neuropilin-1 and VEGF-A interaction and a potential anti-cancer agent. It has the role of neuropilin receptor antagonist . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as sulfonamide  . It is also related to or classified as thiophenes , dicarboxylic acid monoamide , benzothiadiazole , L-arginine derivative .
The molecule OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@@H]([C@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@@H]([C@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O is A member of the class of 1-benzofurans that is an antioxidant and free radical scavenging compound extracted from S. miltiorrhiza. It has the role of antioxidant . It has the role of antidepressant . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of hepatoprotective agent . It has the role of osteogenesis regulator . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It has the role of cardioprotective agent . It has the role of autophagy inhibitor .  It is also related to or classified as catechols  .   It is also related to or classified as enoate ester  . It is also related to or classified as polyphenol , dicarboxylic acid , 1-benzofurans .
The molecule C[C@H](C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O is the (1R)-1-carboxyethyl derivative of L-arginine. It is a metabolite released by plant tumours. It has a role as a xenobiotic metabolite and an animal metabolite. It is an amino acid opine, a D-arginine derivative, a member of guanidines, a secondary amino compound and an amino dicarboxylic acid. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine dizwitterion.
The molecule CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC is benzoximate. Its functional parent is benzoic anhydride . It is also related to or classified as aromatic ether , organochlorine acaricide , monochlorobenzenes .
The molecule CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-oxobutyl respectively. It derives from a 5-oxopentanoic acid and a hexadecan-1-ol.
The molecule O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])[O-])(=O)[O-] O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])[O-])(=O)[O-] is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of pApA. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule CC(C)(C)N([O])C(C)(C)C CC(C)(C)N([O])C(C)(C)C is an aminoxyl that is N-tert-butyl-2-methylpropan-2-amine carrying an oxidanediyl group at the nitrogen atom. It has the role of spin label . It is also related to or classified as aminoxyls .
The molecule CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C is a steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure.
The molecule O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O is dianion of alpha-D-mannose 6-phosphate; major species at pH 7.3. It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N is a tripeptide composed of L-phenylalanine, L-alanine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-proline.
The molecule N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(O)=O)CC N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(O)=O)CC is 16-DOXYL-stearic acid. Its functional parent is 4,4-dimethyloxazolidine-N-oxyl . Its functional parent is octadecanoic acid . It is also related to or classified as aminoxyls .
The molecule C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)O is a seven-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, and Pro residues joined in sequence by peptide bonds. It is a metabolite of bradykinin lacking the Phe residue at position 8 and the Arg residue at position 9. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a [des-Phe(8), des-Arg(9)]-bradykinin(1+).
The molecule S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4OC5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)(O)(=O)=O S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4OC5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)(O)(=O)=O is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\\CCCC(=O)O)O)O)O is an isoprostane that is prostaglandin F2alpha having inverted stereochemistry at the 8-position. It has a role as a bronchoconstrictor agent, a vasoconstrictor agent and a biomarker. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 8-epi-prostaglandin F2alpha(1-).
The molecule COc1ccc(cc1)C1COc2cc([O-])cc(O)c2C1=O COc1ccc(cc1)C1COc2cc([O-])cc(O)c2C1=O is conjugate base of 2,3-dihydrobiochanin A arising from selective deprotonation of the 7-hydroxy group. It is also related to or classified as organic anion .
The molecule C[C@@H]([C@H](C)O)[C@@H](C(=O)O)N is an L-isoleucine derivative that is L-isoleucine bearing a (4S)-hydroxy substituent. It has a role as a plant metabolite. It is an amino alcohol, a L-isoleucine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine zwitterion.
The molecule CCOP(=S)(OCC)O\N=C(\C#N)c1ccccc1 CCOP(=S)(OCC)O\N=C(\C#N)c1ccccc1 is phoxim. It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is (hydroxyimino)(phenyl)acetonitrile . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .
The molecule CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has a role as a plant metabolite and an antiplasmodial drug. It is an Aspidosperma alkaloid, a methyl ester, an organic heteropentacyclic compound, an organonitrogen heterocyclic compound, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-vincadifformine(1+). It is an enantiomer of a (+)-vincadifformine.
The molecule O\N=C(\C#N)c1ccccc1 O\N=C(\C#N)c1ccccc1 is (hydroxyimino)(phenyl)acetonitrile. Its functional parent is acetonitrile . It is also related to or classified as ketoxime  .
The molecule C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+] C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+] is conjugate acid of streptomycin 3''-phosphate. It is a conjugate acid of streptomycin 3''-phosphate . It is also related to or classified as organic cation .
The molecule CC1(C)COCN1[O] CC1(C)COCN1[O] is A member of the class of oxazolidines that is 4,4-dimethyl-1,3-oxazolidine carrying an oxidanediyl group at position 3. It has the role of spin label . It is also related to or classified as oxazolidines , aminoxyls .
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O is a glycosylgalactose comprising two D-galactose units joined via an alpha-(1->3) linkage. It has a role as an antigen, an epitope and a carbohydrate allergen.
The molecule CC(=O)NCCC([O-])=O CC(=O)NCCC([O-])=O is conjugate base of N-acetyl-beta-alanine; major species at pH 7.3. It is also related to or classified as beta-amino-acid anion .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O is a branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to an alpha-D-galactose residue; beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc with alpha configuration at the reducing-end anomeric centre. It has a role as an epitope.
The molecule C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 8,12-diethyl-3-vinylbacteriochlorophyll d. It has the role of bacterial metabolite . It is a conjugate acid of 8,12-diethyl-3-vinylbacteriochlorophyllide d(1-) . It is also related to or classified as monocarboxylic acid , chlorophyllide .
The molecule C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)[O-] is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.
The molecule C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CN is a nucleoside analogue having 5-aminomethyl-2-thiouracil as the modified nucleobase. It derives from a uridine. It is a conjugate base of a 5-aminomethyl-2-thiouridine(1+).
The molecule CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl is profenofos. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 4-bromo-2-chlorophenol . It is also related to or classified as organochlorine insecticide , organophosphate insecticide , organic thiophosphate , monochlorobenzenes .
The molecule 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(CC[C@@H](C4)O)C)O)C is a steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isoursodeoxycholic acid.
The molecule Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl is the monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has the role of central nervous system depressant . It has the role of local anaesthetic . It has the role of peripheral nervous system drug . It is also related to or classified as hydrochloride .
The molecule O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@]5(C=CC(=O)C([C@]5(O)CC[C@]4(O3)C)(C)C)C O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@]5(C=CC(=O)C([C@]5(O)CC[C@]4(O3)C)(C)C)C is Terreulactone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC(=O)O[C@H]1C[C@H](C([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3CC2)C)O)(C)C)OC(=O)C is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a tetracyclic diterpenoid.
The molecule O[C@H](C(O)/C=C/C=C/C=C\C=C\[C@H](O)C/C=C\CCC(O)=O)C/C=C\CC O[C@H](C(O)/C=C/C=C/C=C\C=C\[C@H](O)C/C=C\CCC(O)=O)C/C=C\CC is (4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-Trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC(C)C)N)=O)[C@H]3O NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC(C)C)N)=O)[C@H]3O is an L-leucine derivative that is the ester obtained by formal condensation of the carboxy group of L-leucine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .    It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as L-leucine derivative , purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .
The molecule C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)[O-])O C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)[O-])O is A phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .
The molecule N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(OC)=O)CC N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(OC)=O)CC is 16-DOXYL-stearic acid methyl ester. Its functional parent is 16-DOXYL-stearic acid . It is also related to or classified as aminoxyls .
The molecule C1(=C(NC(=O)NC1=O)O)O is a nucleobase analogue that is uracil substituted at positions 5 and 6 by hydroxy groups. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a nucleobase analogue and a hydroxypyrimidine. It derives from a uracil.
The molecule CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O is A tripeptide consisting of AcTyrGlyGly. It is also related to or classified as tripeptide  .
The molecule CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC is a diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It is a diamine, an organic heterotetracyclic compound and a methyl sulfide. It is a conjugate base of a pergolide(1+).
The molecule [H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1 [H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1 is an optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position. It has the role of nicotinic acetylcholine receptor agonist .  It is also related to or classified as tertiary amine  . It is also related to or classified as piperidine alkaloid , aromatic ketone .
The molecule CCCCC[C@H]1[C@@H](CCC1=O)CC(O)=O CCCCC[C@H]1[C@@H](CCC1=O)CC(O)=O is (+)-9,10-dihydrojasmonic acid. It is also related to or classified as dihydrojasmonic acid , oxo carboxylic acid .
The molecule C(OC[C@@H](C(O)=O)N)(CCC(O)=O)=O C(OC[C@@H](C(O)=O)N)(CCC(O)=O)=O is A dicarboxylic acid monoester obtained by formal condensation of one of the carboxy groups of succinic acid with the side-chain hydroxy group of L-serine. It is an intermediate in the biosynthesis of the amino acid cysteine in fungi and bacteria. It has the role of EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor . It is a conjugate acid of O-succinyl-L-serinate(1-) . It is also related to or classified as hemisuccinate , amino dicarboxylic acid , L-serine derivative .
The molecule C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O is a seventenn-membered polypeptide consisting of Phe, Gly, Gly, Phe, Thr, Gly, Ala, Arg, Lys, Ser, Ala, Arg, Lys, Leu, Ala, Asn and Gln residue joined in sequence. It has a role as a human metabolite and a rat metabolite. It is an organic molecular entity and a polypeptide.
The molecule N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(O)=O N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(O)=O is 5-DOXYL-stearic acid. Its functional parent is 4,4-dimethyloxazolidine-N-oxyl . Its functional parent is octadecanoic acid . It is also related to or classified as aminoxyls .
The molecule CC(C[C@H](N)C(O)=O)C(O)=O CC(C[C@H](N)C(O)=O)C(O)=O is A 4-methylglutamic acid that has L-configuration. It is a conjugate acid of 4-methyl-L-glutamate(1-) .  It is also related to or classified as 4-methylglutamic acid  . It is also related to or classified as methyl-L-glutamic acid .