mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is GDP(3-). It is also related to or classified as nucleoside 5'-diphosphate(3-) .
The molecule <smiles>N[C@@H](Cc1ccccc1)C([O-])=O</smiles> is an optically active form of phenylalaninate having L-configuration. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as phenylalaninate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C1=CC=C(C=C1)O[P+](=O)O</smiles> is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. of phenol It has a role as a chromogenic compound. It derives from a phenol.
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8R,9R,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O1[13C@@](O[13C@H]2O[13C@@H]([13C@@H](O)[13C@H](O)[13C@H]2O)[13CH2]O)([13C@@H](O)[13C@H](O)[13C@H]1[13CH2]O)[13CH2]O</smiles> is Sucrose_13C12.  It is also related to or classified as glycoside . It is also related to or classified as (13)C-modified compound.
The molecule <smiles>NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> is A tripeptide containing two L-glutamic acid residues and an L-lysine residue joined in sequence. Its functional parent is L-glutamic acid. Its functional parent is L-lysine. It is also related to or classified as tripeptide .
The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O</smiles> is major microspecies at pH 7.4. Its functional parent is dGTP(4-). It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-) .
The molecule <smiles>C(C(=O)CC(=O)[O-])C(=O)/C=C/C(=O)[O-]</smiles> is a dicarboxylic acid dianion resuting from removal of a proton from both carboxy groups of 4-fumarylacetoacetic acid. It has a role as a metabolite and a human metabolite. It derives from an oct-2-enedioate. It is a conjugate base of a 4-fumarylacetoacetic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OCC(CC3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO</smiles> is Isomucronulatol 7-O-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is GTP(4-). It is also related to or classified as nucleoside 5'-triphoshate(4-) .
The molecule <smiles>C12=NC([N-]C(C1=[N+](C=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)[O-])=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(=O)([O-])[O-].[Mg+2]</smiles> is a magnesium salt with formula CMgO3. Its hydrated forms, particularly the di-, tri-, and tetrahydrates occur as minerals. It has a role as an antacid and a fertilizer. It is a magnesium salt, a carbonate salt and a one-carbon compound.
The molecule <smiles>Cl.O[C@H]([C@@H](N)C1=CC=CC=C1)C(O)=O</smiles> is (2R,3S)-3-Phenylisoserine hydrochloride. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->3)], and an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is GTP(4-). It is also related to or classified as nucleoside 5'-triphoshate(4-) .
The molecule <smiles>C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC=CC=C3</smiles> is a dihydroxyflavanone with hydroxy substituents at positions 7 and 8. Isolated from the seeds of Alpinia katsumadai, it acts as a an inhibitor for Jun-Fos-DNA complex formation and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent.
The molecule <smiles>NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A tetrapeptide composed of L-serine, L-aspartic acid, L-lysine, and L-proline joined in sequence by peptide linkages. Its functional parent is L-aspartic acid. Its functional parent is L-serine. Its functional parent is L-proline. Its functional parent is L-lysine. It is also related to or classified as tetrapeptide .
The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> is Stremycin A.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(O)=O</smiles> is an L-tyrosine derivative having a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. Its functional parent is arsanilic acid. It is also related to or classified as L-tyrosine derivative, monoazo compound, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is dGTP(4-). It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-) .
The molecule <smiles>[NH3+][C@@H](Cc1ccccc1)C(O)=O</smiles> is an optically active form of phenylalaninium having L-configuration. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-phenylalanine. It is also related to or classified as phenylalaninium .
The molecule <smiles>C1=C(O[C@@H]([C@@H]([C@H]1O)O)O)C(=O)O</smiles> is a hexuronic acid that is 3,4-dihydro-2H-pyran-6-carboxylic acid substituted by a hydroxy group at each of the positions 2, 3, and 4 (the 2S,3R,4S-diastereoisomer). It is a conjugate acid of a 4-deoxy-beta-L-threo-hex-4-enopyranuronate.
The molecule <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclohexyl-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring.  It is also related to or classified as tripeptide . It is also related to or classified as organoarsenic compound, monoazo compound.
The molecule <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-40699. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN(CCO)N=O</smiles> is A nitrosamine that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-hydroxyethyl group. It is used to induce renal and liver tumours in rodents. It has the role of carcinogenic agent. Its functional parent is N-nitrosodiethylamine. It is also related to or classified as primary alcohol . It is also related to or classified as nitrosamine .
The molecule <smiles>[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is dianion of D-glycero-D-manno-heptose 1-phosphate arising from deprotonation of both phosphate OH groups. It is also related to or classified as aldoheptose phosphate.
The molecule <smiles>COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2F)N)Cl)C(=O)OCC3=CC=CC=C3)Cl</smiles> is a benzyl ester resulting from the formal condensation of the carboxy group of florpyrauxifen with the hydroxy group of benzyl alcohol. An auxin herbicide developed by Dow AgroSciences. It has a role as a herbicide and a synthetic auxin. It is a benzyl ester, an aromatic ether, a biaryl, a member of monochlorobenzenes, a member of monofluorobenzenes and an aminopyridine. It derives from a florpyrauxifen.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is an aminoxyl (nitroxide) free radical dipalmitoyl glycerophosphoethanolamine derivative used as a hapten in immunological investigations. It is also related to or classified as glycerophospholipid, aminoxyls.
The molecule <smiles>[Na+].[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F</smiles> is an organic sodium salt that is the monosodium salt of bictegravir. Used for treatment of HIV-1. It has the role of HIV-1 integrase inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SSSC([C@H](C(N3O2)=O)NC4=O)C5=C(O)C(OC)=C(OC)C=C5</smiles> is Chlorotrithiobrevamide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO)C(O)=O</smiles> is Soyasapogenol e base + o-hexa-hex-dhex. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC1=CC=CS1</smiles> is A member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has the role of flavouring agent. It has the role of Maillard reaction product. Its functional parent is thiophene. It is also related to or classified as volatile organic compound, thiophenes.
The molecule <smiles>OC(=O)C(=O)CCP(O)(O)=O</smiles> is 2-Oxo-4-phosphonobutanoate. It is a conjugate acid of 2-oxo-4-phosphonobutanoate(2-). It is also related to or classified as oxo carboxylic acid.
The molecule <smiles>C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N</smiles> is an optically active form of selenocystathionine in which both amino acid residues have L-configuration. It is a tautomer of a L-selenocystathionine zwitterion.
The molecule <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C</smiles> is A tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring.  It is also related to or classified as carbohydrazide . It is also related to or classified as tripeptide . It is also related to or classified as organoarsenic compound, monoazo compound.
The molecule <smiles>CC(C(=C(CC)[H])[H])=O</smiles> is an enone that is hex-3-ene in which the methylene hydrogen atoms at position 2 have been replaced by an oxo group. It has the role of plant metabolite.  It is also related to or classified as enone . It is also related to or classified as volatile organic compound, methyl ketone.
The molecule <smiles>CC(C)(O)CC(O)=O</smiles> is A 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency. It has the role of human metabolite. Its functional parent is isovaleric acid. Its functional parent is butyric acid. It is a conjugate acid of 3-hydroxyisovalerate. It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>CC(C(C(=O)O)NC(=O)CCC(C(=O)O)N)O</smiles> is a dipeptide composed of glutamic acid and threonine joined by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a threonine.
The molecule <smiles>[NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O</smiles> is conjugate base of 4-methylene-L-glutamic acid. It is a conjugate acid of 4-methylene-L-glutamate(2-). It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12</smiles> is dolasetron. It is also related to or classified as indoles, quinolizines, heteroarenecarboxylate ester.
The molecule <smiles>CCC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has the role of fragrance. It has the role of plant metabolite. It has the role of bacterial metabolite. It has the role of Maillard reaction product. Its functional parent is furan. It is also related to or classified as volatile organic compound, furans.
The molecule <smiles>CC[C@H](C)/C=C(\\C)/C=C/C1=CC2=CC3=C(C(=O)O[C@]3(C(=O)C2=CO1)C)C(=O)C</smiles> is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, an oxo group at position 9, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone, an organic heterotricyclic compound and an enone.
The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6</smiles> is 6'''-O-Sinapoylsaponarin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(CSP(=O)(O)O)N</smiles> is an organic thiophosphate that is the S-phospho derivative of cysteamine. It is an organic thiophosphate and a primary amino compound. It derives from a cysteamine. It is a conjugate acid of a cysteamine S-phosphate(2-).
The molecule <smiles>CCOC(C)(C)C</smiles> is an ether having ethyl and tert-butyl as the two alkyl components. It is used as an engine fuel additive to reduce emissions of carbon monoxide and soot. It has the role of fuel additive.  It is also related to or classified as ether . It is also related to or classified as volatile organic compound.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-acetamido-4,6-dideoxy-D-glucose. It is also related to or classified as nucleotide-sugar oxoanion.
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/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/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>CS(O)(=O)=O.CO\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1</smiles> is the mesylate salt of gemifloxacin. It has the role of antimicrobial agent. It has the role of topoisomerase IV inhibitor. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6</smiles> is Cyanidin 3-(6-caffeoylglucoside) 5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>C(CCC)(CC(C)=C)C</smiles> is an alkene that is 2-methylhept-1-ene carrying a methyl group at position 4. It has the role of animal metabolite. It has the role of human metabolite.  It is also related to or classified as alkene . It is also related to or classified as volatile organic compound.
The molecule <smiles>CN1C2=C(NC1=O)N(C(=O)NC2=O)C</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 a role as a metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 3,7-dimethylurate anion.
The molecule <smiles>COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1</smiles> is A sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. It has the role of antiinfective agent. It has the role of leprostatic drug. It has the role of renal agent. Its functional parent is sulfanilamide.   It is also related to or classified as sulfonamide . It is also related to or classified as pyrimidines, sulfonamide antibiotic.
The molecule <smiles>O1C2=C(C(=O)C=C1C=3C=C(OC)C(OC)=C(O)C3)C(O)=C(OC)C(O)=C2</smiles> is 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C(C(=O)c2ccccc12)c1ccc2ccccc2n1</smiles> is A quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has the role of dye. It is also related to or classified as quinolines, beta-diketone, aromatic ketone.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=O</smiles> is A tripeptide composed of two L-lysine units and L-leucine joined in sequence by peptide linkages. Its functional parent is L-leucine. Its functional parent is L-lysine. It is also related to or classified as tripeptide .
The molecule <smiles>C(CC)C(C)=C</smiles> is an alkene that is pent-1-ene carrying a methyl group at position 2. It has the role of human metabolite.  It is also related to or classified as alkene . It is also related to or classified as volatile organic compound.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O</smiles> is kanamycin A 3'-phosphate. Its functional parent is kanamycin A. It is also related to or classified as aminoglycoside phosphate.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is an organosulfonate oxoanion that is the conjugate base of taurocholic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organosulfonate oxoanion and a cholanic acid conjugate anion. It is a conjugate base of a taurocholic acid.
The molecule <smiles>OCc1ccc2ccccc2c1</smiles> is A naphthylmethanol that is methanol in which one of the methyl hydrogens has been replaced by a (2-naphthyl) group. It has the role of mouse metabolite. It has the role of xenobiotic metabolite. It is also related to or classified as naphthylmethanol .
The molecule <smiles>O(C1=C(C(O)=C(CO)C(=C1)C)C)C</smiles> is Rhizonyl alcohol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
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> is LSM-40658. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(C)C)(CC)C</smiles> is an alkane that is hexane carrying a methyl group at positions 2 and 4. It has the role of human metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O)O</smiles> is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'- and 2',5'-linkages respectively. It is a cyclic purine dinucleotide, a guanyl ribonucleotide and an adenyl ribonucleotide. It derives from a Gp[2'-5']Ap[3']. It is a conjugate acid of a 2'-3'-cGAMP(2-).
The molecule <smiles>O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O</smiles> is dicarboxylate anion of 2-dehydro-3-deoxy-D-glucaric acid; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@@H]6[C@@H](C[C@]35C)O[C@]7([C@H](CCO[C@H]7O6)OC)O</smiles> is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a steroid lactone, a lactol, a tertiary alcohol, a butenolide and a cyclic ether.
The molecule <smiles>C(C(C)C)(C)C</smiles> is an alkane that is butane substituted by a methyl group at positions 2 and 3.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)O)N)O</smiles> is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a dicarboxylic acid, a docosanoid, an organic sulfide, a secondary alcohol and a S-substituted L-cysteine. It is a conjugate acid of a (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.