mingxuzhang/ChEBI-Augmented huggingface dataset:
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)CCCCCCCCC/C=C\\CCCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-18-hydroxyoctadecenoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-18-hydroxyoctadecenoyl-CoA(4-).
The molecule <smiles>CC1=CC=C(O1)C(C(=O)NCCOC)N(CC2=CC=CS2)C(=O)C3=C(C(=NS3)C(=O)N)N</smiles> is 4-amino-N5-[2-(2-methoxyethylamino)-1-(5-methyl-2-furanyl)-2-oxoethyl]-N5-(thiophen-2-ylmethyl)isothiazole-3,5-dicarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(O)=O</smiles> is A palmitoyl-L-cysteine in which the palmitoyl group is attached to the sulfur via a thioester linkage. It is also related to or classified as S-(long-chain fatty acyl)-L-cysteine . It is also related to or classified as S-palmitoyl amino acid, palmitoyl-L-cysteine.
The molecule <smiles>COC1=CC=C(C=C1)N2C=NC3=C(C2=O)C=C(S3)C4=CC=CC=C4</smiles> is 3-(4-methoxyphenyl)-6-phenyl-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C</smiles> is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of lithodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It derives from a lithocholic acid. It is a conjugate acid of a lithocholic acid 24-O-(beta-D-glucuronide)(1-).
The molecule <smiles>CCOC(=O)CC</smiles> is A propanoate ester of ethanol. It has the role of metabolite. It is also related to or classified as propanoate ester .
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](OC2O)CO)O)O)O)O)O)O</smiles> is a disaccharide consisting of beta-D-galactopyranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. It derives from a D-galactopyranose and a beta-D-galactose.
The molecule <smiles>COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O</smiles> is an arenesulfonic acid consisting of pyrene methoxy-substituted at C-8 and substituted at C-1, -3 and 6 by sulfonic acid groups. It is a conjugate acid of an 8-methoxypyrene-1,3,6-trisulfonate. It derives from a hydride of a pyrene.
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+]</smiles> is a citrate salt in which all three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has a role as a food emulsifier and a buffer. It is an ammonium salt and a citrate salt.
The molecule <smiles>COC1=C(C=CC(=C1)C=C2C(=O)N(C(=S)S2)C(C3=CC=CC=C3)C(=O)O)O</smiles> is 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-2-phenylacetic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)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)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has a role as an allergen. It is an amino hexasaccharide and a high-mannose oligosaccharide.
The molecule <smiles>CNC(=O)CC[C@@H](C(=O)O)N</smiles> is an N(5)-alkylglutamine where the alkyl group is specified as methyl. It is a N(5)-alkyl-L-glutamine and a N-methyl-amino acid. It is a tautomer of a N(5)-methyl-L-glutamine zwitterion.
The molecule <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)C3[C@@]1(O)COC(C3)(O)C</smiles> is Hydroxydihydrofusarubin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC1=C(C=C(C=C1)Cl)C(=O)NCC(C2=CC=CO2)N3CCCC3</smiles> is 5-chloro-N-[2-(2-furanyl)-2-(1-pyrrolidinyl)ethyl]-2-methoxybenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=CCC1=C(C2=C(N1)C=C(C=C2)OC)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C</smiles> is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and methoxy groups respectively. It has a role as a breast cancer resistance protein inhibitor. It is a dipeptide, a member of indoles, a pyrrolopyrazine, an aromatic ether and an indole alkaloid. It derives from a brevianamide F.
The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O</smiles> is an ammonium betaine in which the ammonium nitrogen is substituted by dodecyl, 3-sulfatopropyl and two methyl groups. It has the role of detergent. It is also related to or classified as ammonium betaine.
The molecule <smiles>O=C1N2CCC[C@]2(C(=O)N[C@H]1CC=3NC=NC3)[H]</smiles> is A homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of L-histidine with the acid and amino groups of L-proline. It is a metabolite of thyrotropin-releasing hormone (TRH). It has the role of dopamine uptake inhibitor. It has the role of anti-inflammatory agent. It has the role of human blood serum metabolite. Its functional parent is L-histidine. Its functional parent is L-proline.   It is also related to or classified as dipeptide . It is also related to or classified as homodetic cyclic peptide, imidazoles, pyrrolopyrazine.
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]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)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)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)CO)O)O)O)O)O)O</smiles> is a branched heptasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.
The molecule <smiles>C(CCCCCCCCCCCCCCCO)CCCCCCCCCCCCCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is hentriacontanoic acid (a C31 acid) substituted by a hydroxy group at position 31.
The molecule <smiles>C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=C(C=C4)F)O</smiles> is 2-[(3R,6aR,8R,10aR)-1-[(4-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC(=CC=C1C(=O)CO)O</smiles> is a dihydroxyacetophenone that is ethanone substituted by a hydroxy group at position 2 and a 4-hydroxyphenyl group at position 1. It is a member of phenols, a primary alpha-hydroxy ketone and a dihydroxyacetophenone.
The molecule <smiles>CNC(=S)[S-].[Na+]</smiles> is an organic sodium salt and an organosulfur insecticide. It has a role as a proherbicide, a proinsecticide, a profungicide and a pronematicide. It contains a metam(1-).
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino pentasaccharide consisting of N-acetyl-alpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose units connected via sequential (2->3), (1->3), (1->3) and (1->4) linkages. It is found in human milk. It has the role of human metabolite. It is a conjugate acid of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp(1-). It is also related to or classified as neuraminic acids, amino pentasaccharide.
The molecule <smiles>C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)[O-])O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (-)-quinate. It is a conjugate base of a 3-dehydroquinic acid.
The molecule <smiles>O=C1C([C@]2([C@](CC1)(C=3C(CC2)=C(OC)C(=CC3O)C(C)C)C)[H])(C)C</smiles> is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3, 11 and 14 respectively by oxo, hydroxy and methoxy groups. It is found in Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, abietane diterpenoid, carbotricyclic compound, cyclic ketone.
The molecule <smiles>C[N+](C)(C)CCCC(=O)O</smiles> is a quaternary ammonium ion that is the conjugate acid of 4-(trimethylammonio)butanoate. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-(trimethylammonio)butanoate.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl</smiles> is a sulfone that is diphenylsulfone in which one of the phenyl groups is substituted by chlorine at position 4, while the other is substituted by a chlorine at positions 2, 4, and 5. It is an organochlorine acaricide, a trichlorobenzene, a sulfone and a member of monochlorobenzenes.
The molecule <smiles>CC1C(CC(C(O1)OC(C)CCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (10R)-10-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (10R)-10-hydroxyundecanoic acid. It is a conjugate acid of an ascr#18(1-).
The molecule <smiles>CC(=NC#N)N(C)CC1=CN=C(C=C1)Cl</smiles> is a carboxamidine that is acetamidine in which the amino hydrogens are substituted by a (6-chloropyridin-3-yl)methyl and a methyl group while the hydrogen attached to the imino nitrogen is replaced by a cyano group. It has a role as a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a monochloropyridine, a nitrile and a carboxamidine. It derives from a 2-chloropyridine.
The molecule <smiles>CCCN1CCN(CC1)CCCNC(=O)C2=CC3=C(S2)C4=C(C=CC(=C4)C)NC3=O</smiles> is 8-methyl-4-oxo-N-[3-(4-propyl-1-piperazinyl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC1=C(C=C(O1)C2=CC3=C(C=C2)OCCO3)C(=O)NC(CCC(=O)OC)C(=O)OC</smiles> is 2-[[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furanyl]-oxomethyl]amino]pentanedioic acid dimethyl ester. It is also related to or classified as glutamic acid derivative.
The molecule <smiles>CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3C)C=C(C=C5)OC)(C(=O)OC)O</smiles> is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary alcohol. It derives from a vindoline. It is a conjugate base of a deacetoxyvindolinium(1+).
The molecule <smiles>CC1=C(NC2=CC=CC=C12)C(=O)O</smiles> is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-methyl-2-indolate.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that consists of cholesterol bearing an oxo substituent at position 7. It has a role as a neuroprotective agent. It is a 3beta-sterol, a cholestanoid, a 7-oxo steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>CC1=NC(=CC=C1)C#CC2=CC=CC=C2.Cl</smiles> is a hydrochloride salt obtained by reaction of 2-methyl-6-(phenylethynyl)pyridine with one equivalent of hydrochloric acid. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has a role as a metabotropic glutamate receptor antagonist and an anxiolytic drug. It contains a 2-methyl-6-(phenylethynyl)pyridinium(1+).
The molecule <smiles>C(C(N[C@H](C(O)=O)CCC(=O)O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is an N-(long-chain-fatty-acyl)-L-glutamic acid in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has the role of marine metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as N-(long-chain-fatty-acyl)-L-glutamic acid .
The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)OS(=O)(=O)O)O</smiles> is a disaccharide derivative consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and D-xylopyranose joined by a (1->4) glycosidic linkage. It is a glucosiduronic acid, a disaccharide derivative and an oligosaccharide sulfate.
The molecule <smiles>N1C(NC(C(C1C2N3C(NC3=C2)=O)(C)N)=O)=O</smiles> is A member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-amino-5-methyl-2,4-dioxodihydropyrimidin-6-yl group. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as azabicycloalkane, pyrimidone, aminopyrimidine.
The molecule <smiles>CS(=O)(=O)O.C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of lomitapide and methanesulfonic acid. Used as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It contains a lomitapide(1+).
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a malvidin and a trans-4-coumaric acid.
The molecule <smiles>C(C(CN)([2H])[2H])(CC(C(=O)O)N)([2H])[2H]</smiles> is A deuterated compound that is lysne in which the methylene hydrogens at positions 4, 4, 5 and 5 have been replaced by deuterium. It is also related to or classified as deuterated compound, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCOC1=C2C(=CC=C1)SC(=NC(=O)C3=CC=CO3)N2CC(=O)OC</smiles> is 2-[4-ethoxy-2-[2-furanyl(oxo)methyl]imino-1,3-benzothiazol-3-yl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C[C@H]1C(=O)O[C@H]2[C@@]13CC[C@H]4[C@]([C@@H]3CCO2)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C</smiles> is a hexacyclic triterpenoid with formula C30H46O5, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a gamma-lactone, a monocarboxylic acid and an organic heterohexacyclic compound.
The molecule <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an  organophosphate oxoanion that is the dianion of D-arabinose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has the role of Escherichia coli metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[N+]1(CCCCC1)C</smiles> is a quaternary ammonium ion has that has two methyl groups and a pentamethylene-1,5-diyl group attached to the nitrogen. Its salts are used as plant growth inhibitors. It has a role as an agrochemical, a Maillard reaction product and a plant growth retardant.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C</smiles> is a steroid acid consisting of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene having a carboxy group at the 4-position. It is a steroid acid, a 3beta-hydroxy steroid and a hydroxy monocarboxylic acid. It is a conjugate acid of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>CCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is the (5Z,8Z,10E,14Z)-stereoisomer of 12-HETE. It has the role of mouse metabolite. It is a conjugate acid of 12-HETE(1-). It is also related to or classified as 12-HETE .
The molecule <smiles>CC[O-]</smiles> is an organic anion that is the conjugate base of ethanol. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organic anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](CO)O</smiles> is a 1-O-alkyl-sn-glycerol that has octadecyl as the alkyl group. The S enantiomer of batilol. It is a batilol and a 1-O-alkyl-sn-glycerol.
The molecule <smiles>Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1O</smiles> is conjugate base of quercetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonol oxoanion .
The molecule <smiles>CC1=CC=C(C=C1)NC(=S)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=C(C=C5)C</smiles> is 1-(4-methylphenyl)-3-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]thiourea. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=NC7=C6N=C(NC7=O)N)N8C=CC(=NC8=O)N)N9C=NC1=C9N=C(NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@@H]2C[C@@H](O1)N1[C@@H](C3=NC(=O)N(C=C3C)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O2)O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=CC(=NC2=O)N)O)[C@@](C(=O)NC1=O)(C)O</smiles> is a single-strand DNA oligonucleotide comprised of three deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-T-G-A-T-T-A-T-G-G-A-C, with a (6-4) lesion at the central two thymidine residues.
The molecule <smiles>N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O</smiles> is A  non-proteinogenic L-alpha-amino acid that is L-glutamic acid in which one of the gamma-hydrogens is substituted by a carboxy group. It is also related to or classified as tricarboxylic acid, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-).
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H](C(=N5)/C=C\\6/[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)O)/[N-]6)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni]</smiles> is a metalloporphyrin having nickel as the central metal atom; an intermediate in the biosynthesis of coenzyme F430 in methanogenic bacteria. It has a role as a bacterial metabolite. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a 15,17(3)-seco-F430-17(3)-acid(6-).
The molecule <smiles>O=C1NC(C(=O)NC1C)C</smiles> is Pyrazine, 3,6-dihydro-3,6-dimethyl-2,5-dihydroxy-. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=O)(C1=CC=C(C(=C1)OC)NC2=NC=C(C(=N2)NC)Cl)N3CCOCC3</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxybenzoic acid with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as organochlorine compound . It is also related to or classified as aromatic ether, aminopyrimidine, morpholines, secondary amino compound.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)CNC(=O)C[NH3+]</smiles> is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Ile. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Ile.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](N)[C@H]1O)CO</smiles> is A 2-amino-2-deoxy-D-galactopyranose that has alpha- configuration at the anomeric centre. It is also related to or classified as 2-amino-2-deoxy-D-galactopyranose .
The molecule <smiles>COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2.Cl</smiles> is a hydrochloride salt that is obtained by reaction of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine with one equivalent of hydrogen chloride. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It contains a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+).
The molecule <smiles>CCCCCC(/C=C/C=C\\CCCCCCCCCC(=O)O)O</smiles> is a hydroxyeicosadienoic acid that consists of 11Z,13E-eicosatrienoic acid bearing a 15-hydroxy substituent. It is produced by non-enzymatic oxidation of 11,14-eicosadienoic acid. There are no reports in the literature of biological activity associated with 15-HEDE. It has a role as a metabolite.
The molecule <smiles>N[C@@H](CSP(O)(O)=O)C(O)=O</smiles> is A phosphoamino acid consisting of L-cysteine carrying an S-phospho substituent.   It is also related to or classified as S-substituted L-cysteine . It is also related to or classified as phosphoamino acid, organic thiophosphate.