anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C(=C/C(=O)[O-])\\C(=O)[O-] is a C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-) It has a role as a metabolite, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a butenedioate and a C4-dicarboxylate. It is a conjugate base of a fumarate(1-).
The molecule CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F is (6R,7R,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)=O)[C@H]([C@H]3O)O N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)=O)[C@H]([C@H]3O)O is trans-sinapoyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate . Its functional parent is trans-sinapate . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CC[NH+]([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O.[Cl-] is the hydrochloride salt of buprenorphine. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist. It contains a buprenorphine.
The molecule C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br is 1-[(8S,9S,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-acetamidoethyl)-2-hydroxyphenyl group at position 7. The major component of LAC dye together with laccaic acids B, C and D It has a role as a dye, an animal metabolite and an EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor. It is a tetrahydroxyanthraquinone, an acetamide, a polyphenol and an oxo dicarboxylic acid.
The molecule NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O is the spermidine amide of glutathione. It has the role of Escherichia coli metabolite . Its functional parent is spermidine . It is also related to or classified as glutathione derivative .
The molecule C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)[NH3+])O)O)O is a primary ammonium ion resulting from the protonation of the amino group of 2-amino-2-deoxy-D-galactopyranose. Major species at pH 7.3. It is a conjugate acid of a 2-amino-2-deoxy-D-galactopyranose.
The molecule C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F is (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule FC(F)(F)C(OCC)=O FC(F)(F)C(OCC)=O is TRIFLUOROACETIC ACID ETHYL ESTER. Its functional parent is carboxylic acid . It is also related to or classified as organohalogen compound  .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#31. It derives from an oscr#31. It is a conjugate acid of an oscr#31-CoA(4-).
The molecule [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO is methyl prednisolone-16alpha-carboxylate. Its functional parent is prednisolone-16alpha-carboxylic acid . It is also related to or classified as methyl prednisolone-16-carboxylate  . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O)O is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate (CDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP.
The molecule C(CC[C@@](CC(=O)O)(C(=O)O)O)CC(=O)O is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 4-carboxybutyl substituents with R-configuration at the chiral centre. It is a conjugate acid of a (2R)-trihomocitrate(3-).
The molecule C[C@@H]1[C@H](C2=C([C@H](O1)C)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5[C@@H]([C@H](O[C@@H](C5=C(C6=C4C=C(C=C6O)O)O)C)C)O)O)O)O is the aglycone of protaphin, a yellow hydroxylated quinoid pigment found in aphids. It is a member of biphenyls, a member of phenols, a benzoisochromanequinone and a member of p-quinones. It is a conjugate acid of a protoaphin aglucone(1-).
The molecule COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br is (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO is Quercetin 3-sophoroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)C=C is a tetracyclic hapalindole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.
The molecule C1CN2C=C(COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2 C1CN2C=C(COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2 is (4R,7R)-7-phenyl-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O is a steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as an estrogen and an antineoplastic agent. It is a steroid sulfate and a 17beta-hydroxy steroid. It derives from a 17alpha-ethynylestradiol. It is a conjugate acid of a 17alpha-ethynylestradiol 3-sulfate(1-).
The molecule Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C is alpha-ribazole 5'-phosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is alpha-ribazole . It is a conjugate acid of alpha-ribazole 5'-phosphate(2-) . It is also related to or classified as dimethylbenzimidazole , ribose monophosphate , 1-ribosylbenzimidazole .
The molecule COc1cc(\C=C\COC(C)=O)ccc1O COc1cc(\C=C\COC(C)=O)ccc1O is an acetate ester obtained via formal condensation of the allylic hydroxy function of coniferol with acetic acid. Its functional parent is coniferol . It is also related to or classified as acetate ester  . It is also related to or classified as coniferyl ester  . It is also related to or classified as phenols  .
The molecule C1=CC(=C(C(=C1)O)C(=O)O)CC(=O)C2=CC(=C(C=C2)O)O is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is an aromatic ketone, a monohydroxybenzoic acid and a member of catechols.
The molecule [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(O)=O)[C@]1(O)C(=O)CO [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(O)=O)[C@]1(O)C(=O)CO is prednisolone-16-carboxylic acid. Its functional parent is prednisolone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as monocarboxylic acid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , steroid acid .
The molecule O1C([C@@H](OC(=O)CC(O)=O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)COC(=O)/C=C/C5=CC(O)=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(O)=C(O)C(O)=C6)COC(=O)CC(O)=O O1C([C@@H](OC(=O)CC(O)=O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)COC(=O)/C=C/C5=CC(O)=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(O)=C(O)C(O)=C6)COC(=O)CC(O)=O is Salviadelphin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .
The molecule C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)O)C)C)C)O)C is a macrolide that is oleandolide having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide.
The molecule C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O is 1,3-benzodioxol-5-yl-[(8R,9S,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F2alpha. It has a role as a metabolite. It is a prostaglandins Falpha and a ketone. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 13,14-dihydro-15-keto-PGF2alpha(1-).
The molecule ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl is A cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10. It has the role of acaricide . It has the role of agrochemical . It has the role of GABA-gated chloride channel antagonist . It has the role of persistent organic pollutant . It is also related to or classified as cyclodiene organochlorine insecticide , cyclic sulfite ester .
The molecule CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O is a member of the class of lipid As that is lipid IVA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IVA.
The molecule O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C is Spinacetin 3-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C(C(=O)C(=O)[O-])P(=O)([O-])[O-] is a triply-charged monocarboxylic acid anion obtained by deprotonation of the carboxy and phospho groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(2-). It is a conjugate base of a 3-phosphonatopyruvate(2-).
The molecule [O-]P(=O)=O.[K+] is a potassium salt of metaphosphoric acid. It has a role as a fertilizer, a buffer, a food emulsifier, a raising agent and a sequestrant. It is an inorganic phosphate and a potassium salt. It contains a trioxidophosphate(1-).
The molecule CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+] CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+] is A triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA. It is also related to or classified as acyl-CoA oxoanion .
The molecule O=C(N[C@H](CO)CCCCNC(=O)C1=CN=CC=C1)C2=CN=CC=C2 O=C(N[C@H](CO)CCCCNC(=O)C1=CN=CC=C1)C2=CN=CC=C2 is Myxochelin N. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O is a glucotriose consisting of one beta-D-glucopyranose and two alpha-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages.
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CN(C(C)C)C(=O)C3CCC3 CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CN(C(C)C)C(=O)C3CCC3 is LSM-37812. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C([C@H]([C@H](CS)O)O)S is the meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol. It has a role as a reducing agent.
The molecule NC(=O)C=C NC(=O)C=C is A member of the class of acrylamides that results from the formal condensation of acrylic acid with ammonia. It has the role of alkylating agent . It has the role of mutagen . It has the role of carcinogenic agent . It has the role of neurotoxin . It has the role of Maillard reaction product . Its functional parent is acrylic acid . It is also related to or classified as primary carboxamide  .  It is also related to or classified as N-acylammonia  . It is also related to or classified as acrylamides .
The molecule FC(F)OC(F)(F)C(F)Cl FC(F)OC(F)(F)C(F)Cl is an ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups. It has the role of anaesthetic . Its functional parent is methoxyethane . It is also related to or classified as ether  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  .
The molecule 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\\COP(=O)(O)O[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a polyprenyl glycosyl phosphate consisting of beta-D-ribose-5-phosphate attached at the 1-position to trans,octacis-decaprenyl phosphate via a glycosyl phosphate linkage. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-).
The molecule CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC([O-])=O CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC([O-])=O is pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion .
The molecule CSCC[C@@H](C(=O)[O-])NC(=O)C[NH3+] is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Met. It is a tautomer of a Gly-Met.
The molecule CC(=O)NCCCNCCCCN CC(=O)NCCCNCCCCN is an acetylspermidine having the acetyl group at the N1-position. It has the role of metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as acetylspermidine .
The molecule C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O is a galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose.
The molecule C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5CC5 C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5CC5 is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-4-[cyclopropyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=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 a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid. It derives from a docosanoic acid. It is a conjugate acid of a docosanoyl-CoA(4-).
The molecule CCN1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br CCN1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br is (6S,7R,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@H]8[C@H]([C@H](O[C@@H]([C@@H]8O)O[C@H]9[C@H]([C@@H]([C@H](O[C@@H]9O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O)C)CO)O)O[C@@H]1[C@@H](C[C@H]([C@H](O1)C)O)O)CO)O)C)CO)O)O[C@@H]1[C@@H](C[C@H]([C@H](O1)C)O)O)CO)O)C)CO)O)O)O is a polysaccharide that is a branched dodecasaccharide consisting of three repeating tetrasaccharide units; reported to be a possible epitope of the O-antigen polysaccharide in Salmonella.
The molecule CC(=O)NCCCNCCCCNCCCN CC(=O)NCCCNCCCCNCCCN is an  acetylspermine carrying an acetyl group at position N(1). It has the role of human metabolite . It is also related to or classified as acetamides , acetylspermine .
The molecule CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C is 5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a sulfonamide and a member of thiophenes.
The molecule CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3 is a piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It has a role as an opioid analgesic and an opioid receptor agonist. It is a piperidinecarboxylate ester, a substituted aniline and an ethyl ester. It derives from a N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid. It is a conjugate base of an anileridine(2+).
The molecule C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O is a glycosyl alditol that is D-mannitol in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It derives from a D-mannitol and an alpha-D-mannose.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is a glycosylfucose consisting of beta-D-glucopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose.
The molecule [NH3+]N is a nitrogen hydride. It is a conjugate base of a hydrazinium(2+). It is a conjugate acid of a hydrazine.
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C(C(OC)=C2)C(=O)CCC3=CC=CC=C3)CO[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C(C(OC)=C2)C(=O)CCC3=CC=CC=C3)CO[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO is Salicifolioside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule Nc1ncc2nc[nH]c2n1 Nc1ncc2nc[nH]c2n1 is the parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position. It has the role of antimetabolite . It is also related to or classified as 2-aminopurines  . It is also related to or classified as nucleobase analogue .
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=CC=C4 CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=CC=C4 is LSM-37829. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)[O-] is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC2=CC=CC=C2)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O is a glycophytoceramide having an 6-O-(3-phenylpropanoyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.
The molecule C([C@H](C(=O)[O-])[NH3+])C(=O)N is a D-alpha-amino acid zwitterion that is D-asparagine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-asparagine.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCC#C)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O is a trisaccharide derivative that is the but-3-yn-1-yl glycoside of alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a beta-D-glucoside and a trisaccharide derivative. It derives from a but-3-yn-1-ol.
The molecule O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C=C(O)C4)CO O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C=C(O)C4)CO is Quercetin 3,3'-dimethyl ether 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O is a 3-oxo-5alpha- steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 20beta-position. It is a 20-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-pregnane.
The molecule C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F is (6S,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F is (8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .