jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)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
The molecule is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of phytanoyl-CoA. It has a role as a human metabolite. It is a multi-methyl-branched fatty acyl-CoA(4-), a 3-methyl fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a phytanoyl-CoA.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O
The molecule is a glycosyl alditol consisting of alpha-D-glucopyranose and D-galactitol residues joined in sequence by a (1->6) glycosidic bond. It derives from a galactitol and an alpha-D-galactose.
SMILES: [Cu]
The molecule is a copper group element atom and a metal allergen. It has a role as a micronutrient and an Escherichia coli metabolite.
SMILES: C[C@@]1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4
The molecule is a 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione that is the (active) (S)-enantiomer of famoxadone. It prevents spore germination and mycelial growth of sensitive fungi and is used in agriculture for the control of various fungal diseases. It has a role as a fungicide, an agrochemical, a mitochondrial cytochrome-bc1 complex inhibitor and a quinone outside inhibitor. It is an enantiomer of a (R)-famoxadone.
SMILES: C1=CC2=C(C3=C(C4=C(C=C3)C=C(C=C4)O)OC2=C5C1=CC(=O)C=C5)C6=C(C=CC(=C6)C(=O)O)C(=O)O
The molecule is a carboxynaphthofluorescein compound having a carboxy substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
The molecule is the bile acid taurine conjugate of lithocholic acid. It has a role as a human metabolite. It is a monocarboxylic acid amide and a bile acid taurine conjugate. It derives from a lithocholic acid. It is a conjugate acid of a taurolithocholate.
SMILES: CCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCC
The molecule is a phosphatidic acid in which both of the phosphatidyl acyl groups are specified as decanoyl. It is a phosphatidic acid and a decanoate ester. It is a conjugate acid of a didecanoylphosphatidate(2-).
SMILES: C1=CC=C2C=C(C=CC2=C1)NC(=O)CNC(=O)CN
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O
The molecule is a high-mannose oligosaccharide consisting of alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. It is a high-mannose oligosaccharide, a glucosamine oligosaccharide and a polysaccharide derivative. It derives from a Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.
SMILES: C/C/1=C\\C[C@H]2[C@H](C/C(=C/[C@H](C/C(=C/CC1)/C)O)/C)OC(=O)C2=C
The molecule is a cembrane diterpenoid isolated from the soft coral Lobophytum crassum and shown to have anti-inflammatory and antineoplastic activity. It has a role as an anti-inflammatory agent, an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone and a secondary alcohol.
SMILES: C[C@H]1[C@@H](N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)[C@@H]4[C@H](OC(=N4)C5=C(C(=CC=C5)O)O)C
The molecule is a catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine residues to the polyamine norspermidine. It has a role as a siderophore. It is a member of 1,3-oxazoles and a secondary carboxamide.
SMILES: CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O
The molecule is a semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. It has a role as an antibacterial drug. It is a conjugate acid of a cefotetan(2-).
SMILES: CCCCCCCCCCCCCCOC1=CC=C(O1)C(=O)O
The molecule is a member of the class of furans that is 2-furoic acid in which the hydrogen at position 5 is replaced by a tetradecyloxy group. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a PPARalpha agonist, an antineoplastic agent and an apoptosis inducer. It is a furoic acid and an aromatic ether. It derives from a 2-furoic acid.
SMILES: C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N)O
The molecule is a tetrapeptide composed of L-aspartic acid, L-methionine, L-threonine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-methionine, a L-threonine and a L-proline.
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O
The molecule is an amino trisaccharide consisting of a 2-acetamido-beta-D-mannopyranose residue and two alpha-D-glucopyranose residues joined together in sequence by (1->4)-glycosidic bonds.
SMILES: [C-]#N
The molecule is a pseudohalide anion that is the conjugate base of hydrogen cyanide. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor. It is a conjugate base of a hydrogen cyanide and a hydrogen isocyanide.
SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2/C(=N\\OC)/C(=O)NC
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A fungicide used for disease control in cereals, vegetables and turf. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a monocarboxylic acid amide, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
SMILES: CC(C)C1=CC(=C2C(=C1OC)CC[C@H]3[C@]2(CCC(=O)[C@@]3(C)CO)C)O
The molecule is a tricyclic diterpenoid having formula C21H30O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether, a cyclic ketone, a member of phenols and a primary alcohol.
SMILES: CC1=CC(=C(C=C1)N)[N+](=O)[O-]
The molecule is a C-nitro compound in which the nitro compound is ortho to the amino group and meta to the methyl group of p-toluidine. It derives from a p-toluidine.
SMILES: [Ni+3]
The molecule is a nickel cation in which the nickel carries a triple positive charge. It is a metal cation allergen, a nickel cation and a monoatomic trication.
SMILES: CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-].[Br-]
The molecule is the methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a quaternary ammonium salt, a bromide salt and a carbamate ester. It contains a demarcarium.
SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Br)F)OCCCCN
The molecule is an analogue of vandetanib where the N-methylpiperidin-4-yl group is replaced by 4-aminomethyl. It is an aromatic ether, an organobromine compound, an organofluorine compound and a member of quinazolines. It derives from a vandetanib.
SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O
The molecule is a dihydroxyanthraquinone that is 1,2-dihydroxyanthraquinone compound carrying an additional sulfo substituent at the 3-position. The monosodium salt is the biological stain 'alizarin red S'. It has a role as a histological dye. It is a dihydroxyanthraquinone and an organosulfonic acid. It is a conjugate acid of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C
The molecule is a 3beta-sterol that is ergosta-7,22-dien-3-ol substituted by additional hydroxy groups at positions 5, 6 and 9 (3beta,5alpha,6beta,22E stereoisomer). It has been isolated from the endophytic fungus, Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a 3beta-sterol, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 9-hydroxy steroid.
SMILES: CN(C)CCCl
The molecule is a tertiary amino compound consisting of one 2-chloroethyl and two methyl groups covalently bound to a nitrogen atom. It is a tertiary amino compound and an organochlorine compound. It is a conjugate base of a 2-dimethylammonioethyl chloride.
SMILES: C(CSCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)C(=O)N
The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is an aliphatic sulfide, a glycoside, a disaccharide derivative and a monocarboxylic acid amide.
SMILES: COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(CC(=O)C3=CC(=C(C=C3)O)OC)O)/C=C/CO
The molecule is a neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has a role as a metabolite and a histamine antagonist. It is a member of phenols, an aromatic ether, a beta-D-glucoside, a primary alcohol, a beta-hydroxy ketone, a secondary alcohol, a neolignan and an aromatic ketone.
SMILES: C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N
The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent, an anti-anaemic agent and an apoptosis inducer. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a member of benzamides and a nitrile.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
The molecule is a galactonolactone that is the D-enantiomer of galactono-1,5-lactone. It is an aldono-1,5-lactone and a galactonolactone. It derives from a D-galactonic acid.
SMILES: CCCCCCCCCCCCCC(CCCC(=O)O)O
The molecule is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) in which one of the hydrogens at position 5 has been replaced by a hydroxy group. It is a conjugate acid of a 5-hydroxyoctadecanoate.
SMILES: CCCCCCC(CCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O)O
The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-hydroxy-2-oxononadecyl group. It is a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one and a secondary alcohol.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
SMILES: C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
The molecule is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol B. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol B. It is a conjugate acid of a soyasapogenol B 3-O-beta-glucuronate.
SMILES: C(CC(=O)O)C(=O)CN.Cl
The molecule is a hydrochloride that is the monohydrochloride of 5-aminolevulinic acid. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as an antineoplastic agent, a photosensitizing agent, a dermatologic drug and a prodrug. It contains a 5-ammoniolevulinic acid.
SMILES: C([C@@H]([C@@H]1C(=O)C(=C(O1)[O])O)O)O
The molecule is an organic radical. It has a role as a mouse metabolite. It derives from a L-isoascorbic acid. It is a conjugate acid of a monodehydro-L-ascorbate(1-).
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is a quercetin O-glycoside that is quercetin attached to a alpha-D-arabinofuranosyl residue at position 3 via a glycosidic linkage. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glycoside, an alpha-D-arabinoside, a monosaccharide derivative and a tetrahydroxyflavone.
SMILES: C/C(=C\\C=C\\C(=C\\C=O)\\C)/C=C/C=C(\\C)/C=O
The molecule is an apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions. It is an enal, an apo carotenoid sesquiterpenoid and a dialdehyde.
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]
The molecule is a C78 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid.
SMILES: CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)O
The molecule is a 3-oxo monocarboxylic acid comprised of pristanic acid with an oxo group at C-3. It is a long-chain fatty acid, a methyl-branched fatty acid and a 3-oxo fatty acid.
SMILES: CCCCNC(=O)C(C(OC)OC)NC(=O)/C(=N\\OC)/C1=CC=CO1
The molecule is a monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, an acetal and a monocarboxylic acid amide.
SMILES: C1=CC=C(C(=C1)C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)O)Cl)[N+](=O)[O-]
The molecule is a member of the class of maleimides carrying 3-chloro-4-hydroxyphenylamino and 2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antioxidant, a neuroprotective agent and an apoptosis inducer. It is a member of maleimides, a member of nitrobenzenes, a member of phenols, a member of monochlorobenzenes, a substituted aniline and a secondary amino compound.
SMILES: C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)OCCN)O)O)O)O)O)O)O)N)O)O)O)O
The molecule is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol monophosphate derivative and an oligosaccharide phosphate. It derives from a myo-inositol.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
The molecule is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as an EC 3.1.3.11 (fructose-bisphosphatase) inhibitor, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an adenosine A1 receptor agonist, a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate base of an adenosine 5'-monophosphate(1+). It is a conjugate acid of an adenosine 5'-monophosphate(2-).
SMILES: C(O)O
The molecule is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups. It is a member of methanediols, an aldehyde hydrate and a one-carbon compound.
SMILES: CC(=CCC1=C(C=C(C=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)C
The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 3', methoxy groups at positions 3 and 5' and a prenyl group at position 2'. Isolated from Tabernaemontana macrocarpa, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a flavone.
SMILES: C[C@@H](C(=O)O)NCC(=O)O
The molecule is an L-alanine derivative that is L-alanine in which one of the hydrogens of the amino group is replaced by a carboxymethyl group. It is a marine metabolite which acts as a fish attractant. It has a role as a marine metabolite and an animal metabolite. It is an amino dicarboxylic acid and a L-alanine derivative. It derives from an iminodiacetic acid.
SMILES: CCOC(=O)CSCCC1NC(CS1)C(=O)O
The molecule is a dicarboxylic acid monoester that is the monoethyl ester of 2-{2-[(carboxymethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid. A mucolytic used in the treatment of chronic bronchopneumopathies and related conditions. It has a role as a mucolytic. It is a dicarboxylic acid monoester, a thiazolidinemonocarboxylic acid and an aliphatic sulfide.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)CO)O)O
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
SMILES: C[NH+]1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
The molecule is an organic cation that is the conjugate acid of (R,R)-asenapine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R,R)-asenapine. It is an enantiomer of a (S,S)-asenapine(1+).
SMILES: C1=CC(=CC=C1/C=C/C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a monocarboxylic acid anion that is the is conjugate base of 4-O-beta-D-glucosyl-4-coumaric acid. It derives from a 4-coumarate. It is a conjugate base of a 4-O-beta-D-glucosyl-4-coumaric acid.
SMILES: CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC)O
The molecule is a benzochromenone that is rubrofusarin in which the hydroxy group at position 6 has been converted to the corresponding methyl ether. It has a role as an Aspergillus metabolite. It is a benzochromenone, an aromatic ether, a member of phenols, a polyketide and a naphtho-gamma-pyrone. It derives from a rubrofusarin. It is a conjugate acid of a rubrofusarin B(1-).
SMILES: CC1=CC2=C(C=C1N)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-amino-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from an 8-amino-8-demethylriboflavin(1-). It is a conjugate base of an 8-amino-8-demethylriboflavin 5'-phosphate.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
The molecule is a guanosine bisphosphate having diphosphate groups at both the 3' and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a guanosine 3',5'-bis(diphosphate)(6-) and a guanosine 3',5'-bis(diphosphate)(5-).
SMILES: C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)Cl)Br
The molecule is an indolyl carbohydrate that is the beta-D-glucosaminide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an indolyl carbohydrate, a D-glucosaminide, a monosaccharide derivative, a bromoindole and a chloroindole. It derives from an indoxyl.
SMILES: CCCC(C)C1CCCC1
The molecule is a member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylbutyl group. It has a role as a metabolite.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is an apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet It has a role as a platelet aggregation inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an antineoplastic agent and a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin. It is a conjugate acid of a vitexin-7-olate.
SMILES: CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
The molecule is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 3 and a methyl group at position 2. It has been isolated from Rubia yunnanensis. It has a role as an antibacterial agent, an antioxidant, a hepatoprotective agent and a plant metabolite.
SMILES: C1CC1C2=CN=C(N=C2N)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F
The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl group at position 1 and by a 4-amino-5-cyclopropylpyrimidin-2-yl group at position 3. It is an activator of soluble guanylate cyclase. It has a role as a soluble guanylate cyclase activator, a platelet aggregation inhibitor, a vasodilator agent and an antihypertensive agent. It is a pyrazolopyridine, a member of monofluorobenzenes, an aminopyrimidine and a member of cyclopropanes.
SMILES: CC1=CC(=CC(=C1O)C/C=C(\\C)/CCCC(C)CCCC(C)CCCC(C)C)O
The molecule is a member of the class of hydroquinones that is 2-methylbenzene-1,4-diol substituted by a phytyl group at position 6. It is a member of hydroquinones and a dihydroxytoluene.
SMILES: CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CNCC(=O)O)COP(=O)(O)O)O
The molecule is a pyrimidine ribonucleoside 5'-monophosphate that is the 5-carboxymethylaminomethyl-2'-O-methyl derivative of uridine 5'-monophosphate. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate. It derives from a uridine 5'-monophosphate.