anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C(O)=O CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C(O)=O is 4-hydroxy-3-octaprenylbenzoic acid. Its functional parent is benzoic acid . It is a conjugate acid of 4-hydroxy-3-octaprenylbenzoate . It is also related to or classified as monohydroxybenzoic acid .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O is a glycosylglucose consisting of an beta-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and a beta-L-fucose.
The molecule [C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O [C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O is the hexaanion of 1D-myo-inositol 1,2,3-trisphosphate arising from global deprotonation of the phosphate OH groups. Major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .
The molecule COCC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3 COCC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3 is N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C/C(=C/C=C/C1=CC(=C(C=C1)Cl)OC)/C(=C\\OC)/C(=O)OC is an enoate ester that is the methyl ester of (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylene)-3-methylhexa-3,5-dienoic acid. It has a role as a fungal metabolite, a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agent. It is an enoate ester, an enol ether, a monomethoxybenzene, a member of monochlorobenzenes and a methoxyacrylate strobilurin antifungal agent.
The molecule [H]S(=O)C[C@H](N)C(O)=O [H]S(=O)C[C@H](N)C(O)=O is A cysteine derivative consiting of L-cysteine carrying an S-oxy-substituent. It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-cysteine derivative .
The molecule CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C is the R enantiomer of camphorsulfonic acid. It is a conjugate acid of a (R)-camphorsulfonate. It is an enantiomer of a (S)-camphorsulfonic acid.
The molecule CC(=O)OS(O)(=O)=O CC(=O)OS(O)(=O)=O is an acyl sulfate where the acyl group is specified as acetyl. Its functional parent is sulfonic acid . It is also related to or classified as acyl sulfate .
The molecule [C@@H]1(OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O [C@@H]1(OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O is octaanion of 1D-myo-inositol 1,2,3,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. Major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .
The molecule CC1=C(C(=C(C(=C1F)F)COC(=O)[C@@H]2[C@@H](C2(C)C)/C=C(/C(F)(F)F)\\Cl)F)F is a 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have R configuration. It is an enantiomer of a (Z)-(1S)-cis-tefluthrin.
The molecule CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 is A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (pentylsulfanyl)acetic acid. Its functional parent is octanoyl-CoA . Its functional parent is 2-(pentylsulfanyl)acetic acid . It is also related to or classified as medium-chain fatty acyl-CoA .
The molecule CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)O)N)C is a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position. It is a non-proteinogenic L-alpha-amino acid and a 6-isopentenylaminopurine. It derives from a butyric acid. It is a conjugate acid of a discadenine(1-). It is a tautomer of a discadenine zwitterion.
The molecule CCCCC/C=C\\C[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\CCCC(=O)[O-] is an 11,12-EET(1-) that is the conjugate base of (11S,12R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11S,12R)-EET. It is an enantiomer of an (11R,12S)-EET(1-).
The molecule CNC1=CC=C(C=C1)C(=O)OC1=C(C=C(C(ON=[N+]([O-])N(C)C)=C1)[N+]([O-])=O)[N+]([O-])=O CNC1=CC=C(C=C1)C(=O)OC1=C(C=C(C(ON=[N+]([O-])N(C)C)=C1)[N+]([O-])=O)[N+]([O-])=O is A C-nitro compound that is benzene substituted by [4-(methylamino)benzoyl]oxy, nitro, nitro, and (3,3-dimethyl-2-oxido-2lambda(5)-triaz-1-en-1-yl)oxy groups at positions 1, 2, 4, and 5, respectively. It is an anti-cancer compound that is designed to release NO upon activation by glutathione. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of apoptosis inducer . It is also related to or classified as zwitterion  .     It is also related to or classified as triazene derivative  . It is also related to or classified as C-nitro compound , benzoate ester , azoxy compound , secondary amino compound .
The molecule C1=C(C=C(C=C1N)O)C(=O)O is a monohydroxybenzoic acid that is 3-hydroxybenzoic acid carrying an additional amino substitutent at position 4. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-5-hydroxybenzoate.
The molecule CC(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)O is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyisovaleryl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-) and a 2-hydroxy-3-methylacyl-CoA(4-). It derives from an isovaleryl-CoA(4-). It is a conjugate base of a 2-hydroxyisovaleryl-CoA.
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC is 4-chloro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=CC(OC2=CC=CC=C2NC(=O)CNC(=O)C2=CC=CC3=CC=CC=C23)=CC=C1 COC1=CC(OC2=CC=CC=C2NC(=O)CNC(=O)C2=CC=CC3=CC=CC=C23)=CC=C1 is A secondary carboxamide resulting from the formal condensation of the carboxy group of N-(naphthalen-1-ylcarbonyl)glycine with the amino group of 2-(3-methoxyphenoxy)aniline. It is a first-in-class small molecule inhibitor of PCNA, a protein essential for DNA replication and repair within tumours. It has the role of PCNA inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as monomethoxybenzene , diether , naphthalenecarboxamide , aromatic ether .
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)CC1(O)CCCCC1 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)CC1(O)CCCCC1 is tetraanion of (1-hydroxycyclohexyl)acetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(4-)  .
The molecule C1=C([C@H]([C@@H]([C@H]([C@H]1N[C@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O)CO is an amino cyclitol that is (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl group. It is an amino cyclitol and a secondary amino compound. It is a conjugate acid of a validoxylamine B(1+).
The molecule C=1C=CC=C2C3=CC=C4C=CC=C(C4=C3C=CC21)O C=1C=CC=C2C3=CC=C4C=CC=C(C4=C3C=CC21)O is A hydroxychrysene that is chrysene in which the hydrogen at position 4 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has the role of xenobiotic metabolite . It is also related to or classified as hydroxychrysene .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with tetracosanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F is LSM-37367. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)[C@H]([C@]3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Fe] is a heme. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a siroheme(8-).
The molecule C[C@@H]1CCN2C=C(COC[C@H](NC1=O)C3=CC=CC=C3)N=N2 C[C@@H]1CCN2C=C(COC[C@H](NC1=O)C3=CC=CC=C3)N=N2 is (4R,7R)-4-methyl-7-phenyl-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 O=C1CCCN1 O=C1CCCN1 is the simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA). It has the role of metabolite . It has the role of polar solvent . It is also related to or classified as pyrrolidin-2-ones  .
The molecule [H]C12N(C)C([H])(CC1)C(C(=O)NCCCCCC(=O)O)C(NC(=O)C=3C=CC=CC3)C2 [H]C12N(C)C([H])(CC1)C(C(=O)NCCCCCC(=O)O)C(NC(=O)C=3C=CC=CC3)C2 is an azabicycloalkane that is cocaine in which the methoxycarbonyl group at position 2R is replaced by a 6-aminocarbonylhexanoic acid group and the benzoyloxy group at position 3S is replaced by a benzoylamino group. It is a cocaine analog that is used as a hapten for the development of an anti-cocaine vaccine. It has the role of hapten . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , monocarboxylic acid , azabicycloalkane , tertiary amino compound .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)O)O)O is a glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.
The molecule CCCCCCCCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a stearate group. It has a role as a nonionic surfactant.
The molecule COC(=O)C1=C(\N=N\N2CC3C[C@H](C2)C2=CC=CC(=O)N2C3)C2=C(N1)C=CC=C2 COC(=O)C1=C(\N=N\N2CC3C[C@H](C2)C2=CC=CC(=O)N2C3)C2=C(N1)C=CC=C2 is an indolyl carboxylate ester that is 1H-indole substituted by methoxycarbonyl and (E)-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)diazenyl groups at positions 2 and 3, respectively. It targets the enoyl reductase domain of fungal fatty acid synthase, exhibits broad-spectrum antifungal activity, is bioactive against the filamentous mold, Aspergillus fumigatus and has minimal mammalian cytotoxicity. It has the role of antifungal agent . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It is also related to or classified as methyl ester  .    It is also related to or classified as triazene derivative  . It is also related to or classified as bridged compound , indolyl carboxylate ester , tertiary amino compound , organic heterocyclic compound .
The molecule C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23. It is a cucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a lanostane.
The molecule Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1 Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1 is (S)-1-(2,5-xylyloxy)-3-morpholinopropan-2-ol. Its functional parent is propan-2-ol . It is also related to or classified as morpholines .
The molecule CC1=NC=CC2=C1NC1=C2C=CC(O)=C1 CC1=NC=CC2=C1NC1=C2C=CC(O)=C1 is A 9H-beta-carboline carrying a methyl substituent at C-1 and a hydroxy group at C-7; major microspecies at pH 7.3. It has the role of autophagy inducer . It has the role of antifungal agent . It has the role of apoptosis inducer . Its functional parent is beta-carboline . It is also related to or classified as indole alkaloid , harmala alkaloid .
The molecule O=C1OCC(C(=O)OC[C@@]2(O)[C@H]3C(=O)OCC(=C[C@@H]3[C@@H](C(C)C)CC2)C(=O)O)=C[C@H]4[C@H]1[C@@](O)(CC[C@@H]4C(C)C)COC(=O)/C(=C/[C@H]5C=6C(=O)OCC6CC[C@@H]5C(C)C)/CO O=C1OCC(C(=O)OC[C@@]2(O)[C@H]3C(=O)OCC(=C[C@@H]3[C@@H](C(C)C)CC2)C(=O)O)=C[C@H]4[C@H]1[C@@](O)(CC[C@@H]4C(C)C)COC(=O)/C(=C/[C@H]5C=6C(=O)OCC6CC[C@@H]5C(C)C)/CO is Trivirensol B. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)NCCO)OO2)O is an N-acylethanolamine compound formed by a condensation of prostaglandin H2 and ethanolamine. It is a N-acylethanolamine and a prostaglandins H. It derives from a prostaglandin H2.
The molecule [CH+]1C2CC34C(C1(OC2(CC3)C)C)CCC4C [CH+]1C2CC34C(C1(OC2(CC3)C)C)CCC4C is an organic cation obtained by abstraction of a hydride from position 7 of 2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1(6,9).0(1,5)]tridecane. Its functional parent is 2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1(6,9).0(1,5)]tridecane . It is also related to or classified as organic cation .
The molecule CC(C)C[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)NC(=O)C3=CC=CC=C3 is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of N-benzoyl-L-leucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a L-phenylalanine derivative.
The molecule O=P(c1ccccc1)(c1ccccc1)c1ccccc1 O=P(c1ccccc1)(c1ccccc1)c1ccccc1 is A phosphine oxide in which the substituents on phosphorus are three phenyl groups. It is also related to or classified as phosphine oxide  .
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 a prostaglandin carboxylic acid anion that is the conjugate base of 11-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an 11-epi-prostaglandin F2alpha.
The molecule O(C1=CC=C(C(C)(C)C)C=C1)C(=O)C2=C(ON=C2C)C O(C1=CC=C(C(C)(C)C)C=C1)C(=O)C2=C(ON=C2C)C is 4-(tert-butyl)phenyl 3,5-dimethylisoxazole-4-carboxylate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule O=C([O-])[C@@H]([NH3+])C[C@@H](CNC(=[NH2+])N)O O=C([O-])[C@@H]([NH3+])C[C@@H](CNC(=[NH2+])N)O is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (4S)-4-hydroxy-L-arginine; major microspecies at pH 7.3. It is also related to or classified as gamma-hydroxy-L-arginine  .
The molecule OC(=O)CC1(O)CCCCC1 OC(=O)CC1(O)CCCCC1 is A 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position. Its functional parent is acetic acid . It is also related to or classified as 3-hydroxy monocarboxylic acid .
The molecule CCCCCCCCCCCCCCCCCC(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of stearic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an octadecanoic acid. It is a conjugate acid of a stearoyl-CoA(4-).
The molecule O=C1CCC(=O)O1 O=C1CCC(=O)O1 is succinic anhydride. Its functional parent is succinic acid . It is also related to or classified as cyclic dicarboxylic anhydride , tetrahydrofurandione .
The molecule c1ccc2cnncc2c1 c1ccc2cnncc2c1 is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is also related to or classified as mancude organic heterobicyclic parent , phthalazines , azaarene , ortho-fused heteroarene .
The molecule CC(C)CCC[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O is a hydroxycalciol that consists of vitamin D3 (calciol) carrying an additional hydroxy group at position 20 with S-configuration. It has a role as a human metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.
The molecule CC(=O)C#C CC(=O)C#C is butyn-2-one. Its functional parent is butan-2-one .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as methyl ketone .
The molecule C(C[C@](CC([O-])=O)(O)C)=O C(C[C@](CC([O-])=O)(O)C)=O is A hydroxy monocarboxylic acid anion corresponding to the conjugate base of (R)-mevaldic acid; major species at pH 7.3. It is also related to or classified as mevaldate  .
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O is a linear amino pentasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4 is 3-cyclohexyl-1-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule Oc1ccc(\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O Oc1ccc(\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O is tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .
The molecule [H]C(C)=C(C)CCC([H])=C(C)CCC=C(C)C [H]C(C)=C(C)CCC([H])=C(C)CCC=C(C)C is 2,6,10-trimethyldodeca-2,6,10-triene. It is also related to or classified as alkatriene  . It is also related to or classified as sesquiterpene  .
The molecule CC(C)CCCCCCCCC/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 a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isopentadec-2-enoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an (E)-isopentadec-2-enoyl-CoA(4-).
The molecule OC(=O)C1=NC2=CC=CC=C2C2=C1C1=C(N2)C(I)=CC=C1 OC(=O)C1=NC2=CC=CC=C2C2=C1C1=C(N2)C(I)=CC=C1 is an indoloquinoline that is 11H-indolo[3,2-c]quinoline substituted by carboxy and iodo groups at positions 6 and 10, respectively. It is a potent inhibitor of DYRK1A (IC50 = 6 nM). It has the role of EC 2.7.12.1 (dual-specificity kinase) inhibitor .   It is also related to or classified as organoiodine compound  . It is also related to or classified as indoloquinoline , monocarboxylic acid .
The molecule CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 is an aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a p-ethylbenzoyl group. It is a member of piperidines and an aromatic ketone.
The molecule CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)O is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexadecanoic acid (palmitic acid) with the amino group of (2S)-hydroxyglycine. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-(2S)-hydroxyglycinate.
The molecule CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-] is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-icosanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-icosanoyltaurine.
The molecule CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F is (6S,7R,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-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=C1NC(NC2=CC=CC=C2)=N\C1=C/C1=CC2=C(OCO2)C=C1 O=C1NC(NC2=CC=CC=C2)=N\C1=C/C1=CC2=C(OCO2)C=C1 is A member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a (2-anilino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene)methyl group at position 5. It is an inhibitor of DYRK1A, DYRK2, CLK1, and CLK3 (IC50s = 0.04, 0.035, 0.015, and 4.5 muM, respectively). It has the role of autophagy inducer . It has the role of EC 2.7.12.1 (dual-specificity kinase) inhibitor . It has the role of neuroprotective agent . It has the role of nootropic agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as imidazolone , benzodioxoles , substituted aniline .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA.
The molecule CC[C@H](N)C([O-])=O CC[C@H](N)C([O-])=O is L-2-aminobutyrate. Its functional parent is butyrate . It is also related to or classified as L-alpha-amino acid anion  .
The molecule O=s1cccc1 O=s1cccc1 is A cyclic heterone that is thiophene carrying an oxo group at position 1. Its functional parent is thiophene . It is also related to or classified as cyclic heterone .