mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC(O)=C(C=C1)C(O)=O</smiles> is A methoxybenzoic acid that is benzoic acid substituted by hydroxy and methoxy groups at positions 2 and 4, respectively. It has the role of plant metabolite. It is a conjugate acid of 2-hydroxy-4-methoxybenzoate. It is also related to or classified as methoxybenzoic acid, monohydroxybenzoic acid.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-L-Fuc-(1->6)-[beta-D-GalNAc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC</smiles> is a triglyceride formed by esterification of the three hydroxy groups of glycerol with elaidic acid. It derives from an elaidic acid.
The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C4O[C@](O)(CC(C4=C(O)C=5C3=CC(OC)=CC5OC)=O)C)C6=CC(OC)=CC(=C6C2O)OC</smiles> is 2-hydroxydihydronigerone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(OC)CCCCCCCCC/C=C/C/C=C/C/C=C/CC</smiles> is cis-11,14,17-eicosatrienoic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(NCCO)=O)O1</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 8,9-double bond of anandamide. It has the role of human xenobiotic metabolite. Its functional parent is anandamide. Its functional parent is 8,9-EET. It is also related to or classified as N-(long-chain-acyl)ethanolamine . It is also related to or classified as oxidized N-(fatty acyl)-ethanolamine . It is also related to or classified as epoxide .  It is also related to or classified as N-(polyunsaturated fatty acyl)ethanolamine . It is also related to or classified as endocannabinoid.
The molecule <smiles>C(CC(C(=O)O)N)CN</smiles> is an alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5. It has a role as a human metabolite, a Daphnia magna metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate base of an ornithinium(1+). It is a conjugate acid of an ornithinate.
The molecule <smiles>C[C@@H]1N[C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)N1</smiles> is an alkaloid that forms a major component of the papaya leaves and has been shown to exhibit cardiovascular effects. It has the role of cardiovascular drug. It has the role of plant metabolite.  It is also related to or classified as alkaloid . It is also related to or classified as macrodiolide.
The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CC)=O</smiles> is A (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialised proresolving mediators. It is also related to or classified as (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate .
The molecule <smiles>O=c1cccc2[C@@H]3C[C@@H](Cn12)[C@H]1CCCN1C3</smiles> is Camoensine.    It is also related to or classified as delta-lactam . It is also related to or classified as bridged compound, organic heterotetracyclic compound, indolizines.
The molecule <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC=C(O)C=C3</smiles> is 4'-Hydroxy-5,6,7,8-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is (6R,7R,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-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 <smiles>CCCCCCCCCCCC/C=C/CC(=C1C(=O)CC(CC1=O)O)O</smiles> is a polyketide that consists of cyclohex-2-en-1-one substituted by hydroxy groups at positions 3 and 5 and a hexadec-3-enoyl group at position 2 (the 3E stereoisomer). It is isolated form the leaves of Virola sebifera an exhibits cytotoxic activity against human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a polyketide, an enol and an enone.
The molecule <smiles>O=C(OC)CCCCCCCCC/C=C\CCCCCCCC</smiles> is cis-11-eicosenoic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC(NCCO)=O)O1</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 5,6-double bond of anandamide. It has the role of human xenobiotic metabolite. Its functional parent is anandamide. Its functional parent is 5,6-EET. It is also related to or classified as N-(long-chain-acyl)ethanolamine . It is also related to or classified as oxidized N-(fatty acyl)-ethanolamine . It is also related to or classified as epoxide .  It is also related to or classified as N-(polyunsaturated fatty acyl)ethanolamine . It is also related to or classified as endocannabinoid.
The molecule <smiles>CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F</smiles> is 6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is beta-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>COC1=C(C=CC(=C1)C2=NNC(=O)C=C2)OC(F)F</smiles> is a pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, a peripheral nervous system drug, an anti-asthmatic drug and a bronchodilator agent. It is an organofluorine compound and a pyridazinone.
The molecule <smiles>C=1(C(=CC=C(C1)O)O)C/C=C(/CC/C=C(\C)/CO)\C</smiles> is isoalliodorol. Its functional parent is geranylhydroquinone.  It is also related to or classified as terpenoid . It is also related to or classified as polyprenylhydroquinone.
The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> is A (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate in which the chiral centre at position 14 has S-configuration. It is also related to or classified as (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate .
The molecule <smiles>CC(O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-hydroxypropyl dihydrogen phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1O[C@H]([C@@](O)(C)[C@@H]2[C@@]([C@H]1O)(O)[C@@H]3[C@H](CC(C)=CC3)C=C2C)[C@H](CC)C</smiles> is Pyrenulic acid F. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O</smiles> is the conjugate acid of nororientaline; major species at pH 7.3. It is a conjugate acid of nororientaline. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(=O)N[C@@H](CSC(=O)C(CO)O)C(=O)O</smiles> is an S-substituted N-acetyl-L-cysteine that is the thioester obtained by formal condensation of the carboxy group of glyceric acid with the thiol group of N-acetyl-L-cysteine. It is a S-substituted N-acetyl-L-cysteine and a thioester. It derives from a glyceric acid.
The molecule <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCC</smiles> is methyl arachidate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C([C@H](CSCC=C(C)C)[NH3+])(=O)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-prenyl-L-cysteine; major species at pH 7.3.  It is also related to or classified as L-alpha-amino acid zwitterion . It is also related to or classified as S-polyprenyl-L-cysteine zwitterion.
The molecule <smiles>C1=CC(=CC=C1C(=O)NNC(=O)C2=NC=CN=C2)Cl</smiles> is N'-[(4-chlorophenyl)-oxomethyl]-2-pyrazinecarbohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>COc1c(O)ccc(C=CC)c1C</smiles> is an isoeugenol derivative carrying a 3-methyl substituent. Its functional parent is isoeugenol. It is also related to or classified as phenylpropanoid.
The molecule <smiles>CC(C(=O)NC1=C(C=C(C=N1)Cl)Cl)OC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> is 5-nitro-2-thiophenecarboxylic acid [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] ester. It is also related to or classified as thiophenes, C-nitro compound.
The molecule <smiles>C1COCCN1CCS(=O)(=O)O</smiles> is a Good's buffer substance, pKa = 6.15 at 20 ℃. It is an organosulfonic acid and a MES. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholiniumyl)ethanesulfonate.
The molecule <smiles>C(CCC([O-])=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C[C@H](C/C=C\CC)O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of Delta(12)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>Cl.CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2</smiles> is the hydrochloride salt of zavegepant. It is a calcitonin gene-related peptide receptor antagonist administered as a nasal spray for the acute treatment of migraine with or without aura in adults. It has the role of calcitonin gene-related peptide receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>O1C2=C(C(=O)C=C1C=3C=C(OC)C(OC)=C(O)C3)C=CC(OC)=C2OC</smiles> is 3'-Hydroxy-4',5',7,8-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a branched trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted to the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively. It derives from an alpha-(1->3)-galactobiose and an alpha-L-fucose.
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N3N=C(N=[N+]3C4=CC=CC=C4)C5=CC=CC=C5)OC)N6N=C(N=[N+]6C7=CC=CC=C7)C8=CC=CC=C8.[Cl-].[Cl-]</smiles> is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has a role as a dye. It contains a tetrazolium blue(2+).
The molecule <smiles>O=C(OC)CCCCCCC/C=C/C/C=C/CCCCC</smiles> is methyl linolelaidate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[C@@H]1(OS([O-])(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)[H])[H])[H])C</smiles> is A steroid sulfate oxoanion that is the conjugate base of (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>C(CC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O)CCO</smiles> is an icosanoid anion that is the conjugate base of 12,20-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It derives from a 12-HETE(1-). It is a conjugate base of a 12,20-DiHETE.
The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O</smiles> is an octuply-charged cyclic tetrapyrrole anion arising from global deprotonation of the carboxy groups of sirohydrochlorin; major species at pH 7.3. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>[C@@H](C(C(O)=O)=O)([C@@H](CO)O)O</smiles> is D-xylulosonic acid. It is a conjugate acid of 2-dehydro-D-xylonate. It is also related to or classified as oxo carboxylic acid.
The molecule <smiles>CNc1ccccc1C([O-])=O</smiles> is an aromatic amino-acid anion resulting from the removal of a proton from the carboxylic acid group of N-methylanthranilic acid. Its functional parent is anthranilate. It is also related to or classified as aminobenzoate, aromatic amino-acid anion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).
The molecule <smiles>O=C(OCC)C1=C(N)CCCC1</smiles> is Ethyl-2-amino-1-cyclohexene-1-carboxylate. It is also related to or classified as enamine . It is also related to or classified as enone .
The molecule <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is 7-Hydroxy-3',4',5,6-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)C1=C2N=C3C=CC=C(O)C3=NC2=CC=C1</smiles> is A member of the class of phenazines that is phenazine substituted by a carboxy group at positions 1 and a hydroxy group at position 6. A natural product found in Streptomyces sp. IFM 11204. It has the role of bacterial metabolite. It is a conjugate acid of 6-hydroxyphenazine-1-carboxylate. It is also related to or classified as aromatic carboxylic acid, hydroxy monocarboxylic acid, phenazines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It derives from an octadecanoic acid and a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
The molecule <smiles>O=C(OC)CCCCCCCC/C=C\CCCCCC</smiles> is methyl cis-10-heptadecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[C@@H]1(OS([O-])(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CCC(C4)=O)C)[H])[H])[H])C</smiles> is A steroid sulfate oxoanion that is the conjugate base of 5alpha-dihydrotestosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>[O-]</smiles> is oxide(.1-). It is also related to or classified as monoatomic oxygen, inorganic radical anion.
The molecule <smiles>CC1=CC=C(C=C1)C=CC(=O)NC2=NOC(=C2)C</smiles> is N-(5-methyl-3-isoxazolyl)-3-(4-methylphenyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin icosasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl,2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose units joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S. It is a heparin icosasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
The molecule <smiles>CCCCCCCCCCC[C@H](O)CC(=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 an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>[Pt+4]</smiles> is platinum(4+). It is also related to or classified as monoatomic tetracation . It is also related to or classified as platinum cation.
The molecule <smiles>[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is the monocarboxylic acid anion formed by deprotonating cefuzonam at the carboxyl oxygen. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(C)NCC(O)COC(CN1C2=C(C=CC=C2)C2=C1C=CC=C2)CN1C2=C(C=CC=C2)C2=C1C=CC=C2</smiles> is A member of the class of carbazoles that is 1,3-di(9H-carbazol-9-yl)propan-2-ol in which the hydroxy group is replaced by a 2-hydroxy-3-[(propan-2-yl)amino]propoxy group. It is a DNA methyltransferase 1 inhibitor (IC50 = 1.7 muM). It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor. It is also related to or classified as ether . It is also related to or classified as secondary alcohol . It is also related to or classified as carbazoles, secondary amino compound, tertiary amino compound.
The molecule <smiles>CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F</smiles> is an organofluorine compound that consists of 1,3-oxazolidin-2-one bearing an N-3-fluoro-4-(morpholin-4-yl)phenyl group as well as an acetamidomethyl group at position 5. A synthetic antibacterial agent that inhibits bacterial protein synthesis by binding to a site on 23S ribosomal RNA of the 50S subunit and prevents further formation of a functional 70S initiation complex. It has a role as an antibacterial drug and a protein synthesis inhibitor. It is an oxazolidinone, a member of morpholines, an organofluorine compound and a member of acetamides.
The molecule <smiles>Cl.CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)C1</smiles> is the hydrochloride salt of gepirone. It is a prescription medicine used to treat adults with a certain type of depression called major depressive disorder. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of serotonergic agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>O=C(OC)CCCCCCC/C=C\CCCC</smiles> is methyl myristoleate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>[H]C(CC)=C([H])CCCCCCCCCCCCCCCC(O)=O</smiles> is an icosenoic acid having a double bond at position 17. It is also related to or classified as icosenoic acid.
The molecule <smiles>CC1=CC(=C(C(=O)N1)C(=O)C=CC2=CC=C(C=C2)C(C)C)C</smiles> is 4,6-dimethyl-3-[1-oxo-3-(4-propan-2-ylphenyl)prop-2-enyl]-1H-pyridin-2-one. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C1=CC=C(C=C1)[C@@H](C(=O)C(=O)O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxy groups (the S-enantiomer). It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a pyruvic acid. It is a conjugate acid of a (S)-3-hydroxy-2-oxo-3-phenylpropanoate.
The molecule <smiles>CC=Cc1ccc(O)c(OC(C)C)c1</smiles> is an analogue of isoeugenol in which an isopropoxy group replaces the methoxy group. Its functional parent is catechol. It is also related to or classified as phenylpropanoid.
The molecule <smiles>C(CCC([O-])=O)/C=C\C[C@@H]1[C@H](C(C=C1)=O)/C=C/[C@H](C/C=C\CC)O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.