mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1C=CC=C2C3=CC=C4C=CC=CC4=C3C=C(C21)O</smiles> is A hydroxychrysene that is chrysene in which the hydrogen at position 6 has been replaced by a hydroxy group.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 <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B3. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B3.
The molecule <smiles>[O-]C(=O)CCCCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of of azelaic acid; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as azelaate.
The molecule <smiles>COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CC([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of aspartame; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>ClC1=CC=C(C(=O)NNC(=O)C=2C(N)=CC=CC2)C=C1</smiles> is N'1-(4-chlorobenzoyl)-2-aminobenzene-1-carbohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a cyclohex-1-ene-1-carbonyl-CoA.
The molecule <smiles>C=1C=CC=C2C3=CC=C4C=CC(=CC4=C3C=CC21)O</smiles> is A hydroxychrysene that is chrysene in which the hydrogen at position 3 has been replaced by a hydroxy group.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 <smiles>I[Hg--](I)(I)I</smiles> is tetraiodomercurate(2-). It is also related to or classified as mercury coordination entity, periodometallate anion.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A gluconic acid having D-configuration. It has the role of chelator. It has the role of Penicillium metabolite. It is a conjugate acid of D-gluconate. It is also related to or classified as gluconic acid.
The molecule <smiles>CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and isobutyl groups (the 3S,6S-diastereomer). It has a role as a metabolite.
The molecule <smiles>CC(C)C1=C2C(C)=NN(C)C2=NC(NNC(=O)NC2=CC(Cl)=NC(Cl)=C2)=C1</smiles> is A semicarbazide derivative that is semicarbazide in which the amino group at position 2 is replaced by a [1,3-dimethyl-4-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]amino group and the amino group adjacent to the carbonyl is replaced by a (2,6-dichloropyridin-4-yl)amino group. It is a potent S1P2 antagonist (IC50 = 17.6 nM). It has the role of sphingosine-1-phosphate receptor 2 antagonist. It has the role of antineoplastic agent. It has the role of osteogenesis regulator. It has the role of anti-asthmatic agent. It has the role of anti-inflammatory agent. It has the role of pro-angiogenic agent. Its functional parent is semicarbazide. It is also related to or classified as chloropyridine, pyrazolopyridine.
The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@]5(C4=CC(CC5)(C)C)C(=O)O)C)O)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-18-ene substituted by alpha-hydroxy groups at positions 3 and 11 respectively and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule <smiles>On1ccccc1=S</smiles> is A  pyridinethione that is pyridine-2(1H)-thione in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. It is a Zn(2+) ionophore; the zinc salt is used as an antifungal and antibacterial agent. It has the role of ionophore. It is also related to or classified as monohydroxypyridine, pyridinethione.
The molecule <smiles>C/C(=C/C(=O)[O-])/C(=O)[O-]</smiles> is the dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of citraconic acid. It is a conjugate base of a citraconic acid.
The molecule <smiles>CC(=O)N1CCCCC1</smiles> is an N-acylpiperidine that is piperidine in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as N-acylpiperidine.
The molecule <smiles>CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3</smiles> is a member of the class of isoxazoles that is 1,2-oxazole substituted by a 2-(methanesulfonyl)-4-(trifluoromethyl)benzoyl group and a cyclopropyl group at positions 4 and 5, respectively. It is a 4-hydroxyphenylpyruvate dioxygenase inhibitor which is used as a herbicide for weed control in maize and sugarcane. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a proherbicide and an agrochemical. It is a member of cyclopropanes, a member of isoxazoles, an aromatic ketone, a member of (trifluoromethyl)benzenes and a sulfone.
The molecule <smiles>[C@@H]1(O)[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]([C@H]1O)O)O)OP(=O)([O-])[O-]</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is LSM-37351. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)CC(=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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA.
The molecule <smiles>CC(=O)NCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3. It is a tautomer of a N(6)-acetyl-L-lysine.
The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A D-hexopyranose 6-phosphate(2-) that is the dianion of D-mannopyranose 6-phosphate arising from deprotonation of the phosphate function. It has the role of fundamental metabolite. It is also related to or classified as D-hexopyranose 6-phosphate(2-) .
The molecule <smiles>[C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,2-bisphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C</smiles> is A triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)N[C@@H](CC1=CC(=C(C(=C1)Cl)O)Cl)C(=O)O</smiles> is an L-tyrosine derivative in which an L-tyrosine core has two chloro substituents at each position ortho to the benzyl hydroxy group and an acetyl substituent on the nitrogen atom. It is a dichlorobenzene and a L-tyrosine derivative.
The molecule <smiles>CN(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=CC=C5)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O.[Cl-]</smiles> is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY7 succinimidyl ester(1+).
The molecule <smiles>CC(C)[C@@H](CC[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 24 (with R-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.
The molecule <smiles>[C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the four phosphate OH groups of 1D-myo-inositol 2,3-bisphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5CC(O[C@H]5O4)O)O</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
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@@H](O2)OC(C)(CC/C=C(/C)\\CCC=C(C)C)C=C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O)O)O)O)O)O</smiles> is a tetrasaccharide derivative of nerolidol isolated from Eriobotrya japonica, and has been shown to exhibit hypoglycemic activity. It has a role as a metabolite and a hypoglycemic agent. It is a farnesane sesquiterpenoid and a tetrasaccharide derivative. It derives from a nerolidol.
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=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10R)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[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-])O)O</smiles> is the hexaanion of 1D-myo-inositol 1,2,6-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 <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O</smiles> is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a diterpenoid, a fatty acid ester, a carbotricyclic compound and a member of p-quinones. It derives from an oleic acid.
The molecule <smiles>O=C(NCCNC(C)CC=1C=CC=CC1)C(N)CCCCN</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of lysine with the primary amino group of N-[(2R)-1-phenylpropan-2-yl]ethane-1,2-diamine. It is a hapten used in the development of an anti-methamphetamine 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 benzenes, primary amino compound, secondary amino compound.
The molecule <smiles>C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)Cl)(=O)=O)=O)OC)C</smiles> is an N-sulfonylurea that is N-carbamoyl-2-chlorobenzenesulfonamide in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used for the control of broadleaf weeds in wheat, barley and oats. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of herbicide. It has the role of agrochemical.  It is also related to or classified as N-sulfonylurea . It is also related to or classified as methoxy-1,3,5-triazine, monochlorobenzenes.
The molecule <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>[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</smiles> 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 <smiles>COCC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> 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 <smiles>C/C(=C/C=C/C1=CC(=C(C=C1)Cl)OC)/C(=C\\OC)/C(=O)OC</smiles> 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 <smiles>[H]S(=O)C[C@H](N)C(O)=O</smiles> 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 <smiles>CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C</smiles> 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 <smiles>CC(=O)OS(O)(=O)=O</smiles> 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 <smiles>[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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)O)N)C</smiles> 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 <smiles>CCCCC/C=C\\C[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> 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 <smiles>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</smiles> 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 <smiles>C1=C(C=C(C=C1N)O)C(=O)O</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>COC1=CC(OC2=CC=CC=C2NC(=O)CNC(=O)C2=CC=CC3=CC=CC=C23)=CC=C1</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>C=1C=CC=C2C3=CC=C4C=CC=C(C4=C3C=CC21)O</smiles> 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 <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> 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 <smiles>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</smiles> 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 <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-37367. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>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]</smiles> 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 <smiles>C[C@@H]1CCN2C=C(COC[C@H](NC1=O)C3=CC=CC=C3)N=N2</smiles> 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 <smiles>O=C1CCCN1</smiles> 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 <smiles>[H]C12N(C)C([H])(CC1)C(C(=O)NCCCCCC(=O)O)C(NC(=O)C=3C=CC=CC3)C2</smiles> 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 <smiles>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</smiles> 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 <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO</smiles> 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.