jablonkagroup/chebi_20 huggingface dataset:
SMILES: COC1=CC=C(C=C1)CCN
The molecule is a primary amino compound consisting of ethylamine having a 4-methoxyphenyl substituent at the 2-position. It derives from a hydride of a 2-phenylethylamine.
SMILES: CSC1=CN=C(C(=C1C#N)C(F)(F)F)C2=CC=CS2
The molecule is a nitrile that pyridine which is substituted by 2-thienyl, trifluoromethyl, cyano and methylthio groups at positions 2, 3, 4 and 5 respectively. It is a member of pyridines, a member of thiophenes, a nitrile, an organofluorine compound and an aryl sulfide.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)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](CO9)O)O)O)O
The molecule is a triterpenoid saponin that is the tetrasaccharide derivative of hederagenin. Isolated from Serjania salzmanniana, it exhibits antifungal and molluscicidal activities. It has a role as an antifungal agent, a molluscicide and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a hydroxy monocarboxylic acid and a tetrasaccharide derivative. It derives from a hederagenin.
SMILES: CC(CNC(=O)N)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of 3-ureidoisobutyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-ureidoisobutyric acid.
SMILES: C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)C(=O)O
The molecule is a ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-D-arabino-heptonic acid having a phospho group at the 7-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate.
SMILES: C1=CN(C=N1)CC(=O)O
The molecule is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It derives from an acetic acid.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (5R)-5-hydroxyhexanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#12 and a (5R)-5-hydroxyhexanoic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])O
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoylglycerol 3-phosphate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O
The molecule is a monocarboxylic acid anion obtained by deprotonation of the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion.
SMILES: [O-]Cl(=O)=O.[Na+]
The molecule is an inorganic sodium salt that has chlorate as the counter-ion. An oxidising agent, it is used for bleaching paper and as a herbicide. It is also used in the manufacture of dyes, explosives and matches. It has a role as a herbicide. It is an inorganic sodium salt and a chlorate salt.
SMILES: C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5-formyltetrahydrofolic acid. It is a conjugate base of a 5-formyltetrahydrofolic acid.
SMILES: CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NN=C(S3)CC)O
The molecule is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-ethyl-1,3,4-thiadizole. It is a monocarboxylic acid amide, a monohydroxyquinoline, a quinolone and a member of thiadiazoles.
SMILES: CCCC(=O)OCOP(=O)(OCOC(=O)CCC)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)O)O
The molecule is a phosphatidylinositol trisphosphate that is 1D-myo-inositol 1,4,5-trisphosphate in which all all six phosphate hydrogens have been replaced by butyryloxymethyl groups. It is a cell-permeant analogue of inositol 1,4,5-trisphosphate and an agonist of the inositol 1,4,5-trisphosphate receptor. It has a role as an IP3 receptor agonist. It derives from a 1D-myo-inositol 1,4,5-trisphosphate.
SMILES: C(CO)[NH+](CCO)CCS(=O)(=O)[O-]
The molecule is a BES and a 1,1-diunsubstituted alkanesulfonate. It is a conjugate acid of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonate. It is a tautomer of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid.
SMILES: C1CCNC(C1)C(=O)[O-]
The molecule is a piperidinecarboxylate that is the conjugate base of pipecolic acid. It has a role as a human metabolite. It is a conjugate base of a pipecolic acid.
SMILES: CC1=C(C(C[C@@H](C1)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C[C@H](CC3(C)C)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)C)\\C)\\C)/C)/C
The molecule is a beta-D-glucoside that is zeaxanthin in which both hydroxy groups have been converted to the corresponding glucosides. It is one of the most polar carotenoids found in nature (solubility in water is 800 ppm, compared with only 12.6 ppm for zeaxanthin itself). It is a beta-D-glucoside and a carotenoid. It derives from a zeaxanthin.
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)F)C
The molecule is dexamethasone in which the hydroxy group at the 17alpha position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammatory and anti-pruritic in the treatment of various skin disorders, including skin allergies and psoriasis. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.
SMILES: CC(=O)NCC[C@@H](C(=O)[O-])[NH3+]
The molecule is zwitterionic form of N(4)-acetyl-L-2,4-diaminobutyric acid having an anionic carboxy group and a protonated nitrogen. It is a tautomer of a N(4)-acetyl-L-2,4-diaminobutyric acid.
SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
The molecule is an oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. It has a role as a bronchodilator agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a muscle relaxant. It is an oxopurine and a member of propane-1,2-diols.
SMILES: CNC(=O)CN1CCC(CC1)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC
The molecule is a member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3. It has a role as an epidermal growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a member of piperidines, a member of monofluorobenzenes, a member of monochlorobenzenes, an aromatic ether, a secondary amino compound and a tertiary amino compound.
SMILES: C[C@H](CCCC(C)C)CCCOS(=O)(=O)O
The molecule is an alkyl sulfate that is the sulfuric ester of (4R)-4,8-dimethylnonan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate acid of a (4R)-4,8-dimethylnonyl sulfate.
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=CC=CC=C4O)O
The molecule is an acyl-CoA(4-) that is the tetraanion of 2-hydroxybenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a 2-hydroxybenzoyl-CoA.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O)O)CO)O)O)CO)O)O)O)O
The molecule is a linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide and an amino heptasaccharide.
SMILES: COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O.Cl
The molecule is a hydrochloride resulting from the combination of equimolar amounts of midodrine and hydrogen chloride. Midodrine is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. The hydrochloride salt is used as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It contains a midodrine(1+).
SMILES: C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl
The molecule is a monocarboxylic acid that is (pyridin-2-yloxy)acetic acid substituted by chloro groups at positions 3, 5 and 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is an aromatic ether, a chloropyridine and a monocarboxylic acid.
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[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)COS(=O)(=O)O)O)O)O)O)O
The molecule is a linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-beta-D-glucosamine units connected in sequence by (1->2) and (1->3) links, respectively. It is an amino trisaccharide and an oligosaccharide sulfate.
SMILES: C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CNCC(=O)O
The molecule is a thiouridine that is 2-thiouridine bearing an additional carboxymethylaminomethyl substituent at position 5 on the thiouracil ring. It has a role as a Mycoplasma genitalium metabolite. It is a thiouridine and a glycine derivative.
SMILES: C[N+]1=CC=CC(=C1)C(=O)O
The molecule is a pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen. It has a role as a plant metabolite. It derives from a nicotinic acid. It is a conjugate acid of a N-methylnicotinate.
SMILES: CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=CNC8=O)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O
The molecule is a tRNA oligonucleotide comprised of a sequence of adenosine, inosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.
SMILES: CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=O)C=C2)O)/C)C
The molecule is a member of the class of hydroxycoumarins that is umbelliferone in which the ring hydrogen at position 8 has been replaced by a geranyl group. It has a role as a plant metabolite. It is a hydroxycoumarin and a monoterpenoid. It derives from an umbelliferone.
SMILES: C1=CC=C2C(=C1)C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=CC=CC=C76)C8=CC=CC=C85)C9=CC=CC=C94.[Cu]
The molecule is a metallophthalocyanine that is copper(2+) forming a coordination complex with phthalocyanine. It is a synthetic blue pigment which is used as a colorant in paints and dyes. It has a role as a fluorochrome. It is a metallophthalocyanine and a copper tetrapyrrole.
SMILES: CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C=O)O
The molecule is an abietane diterpenoid that is abieta-8,11,13-trien-20-al substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, an aldehyde, a member of phenols and a tricyclic diterpenoid.
SMILES: C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\\C(=O)[C@@H](NC3=O)CO)/O)C
The molecule is a member of the class of octahydronaphthalenes that is (2R,4aS,5R,6R,8aS)-2,5-dimethyl-6-[(1E)-prop-1-en-1-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalene in which the hydrogen at position 5 has been replaced by a (Z)-hydroxy[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]methyl group. Produced by the dual culture of Trichoderma harzianum and Catharanthus roseus callus, it exhibits significant antimicrobial activity against Gram-positive bacteria such as Staphylococcus aureus and Bacillus subtilis. It has a role as a phytotoxin and an antibacterial agent. It is a member of tetramic acids, an enol, a primary alcohol and a member of octahydronaphthalenes. It is a conjugate acid of a trichosetin(1-).
SMILES: C(C=O)OP(=O)(O)O
The molecule is a member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a phospho group. It is an aldehyde and a monoalkyl phosphate. It derives from a glycolaldehyde. It is a conjugate acid of a glycolaldehyde phosphate(2-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)OS(=O)(=O)O)O)O)CO)OS(=O)(=O)O)O
The molecule is an amino trisaccharide comprised of a glucuronic acid residue between two N-acetylated galactosamine residues, both of which are sulfated on O-4. It is an intermediate in the dermatan sulfate degradation pathway. It has a role as a mouse metabolite. It is an amino trisaccharide and an oligosaccharide sulfate.
SMILES: CC(=O)C(=O)C1=NC2=C(NC1)N=C(NC2=O)N
The molecule is a 7,8-dihydropterin compound having an amino substituent at the 2-position, an oxo substituent at the 4-position and a pyruvoyl group at the 6-position.
SMILES: C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=C(C=C(C=C3)OC)O
The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans, a monomethoxybenzene and a member of phenols.
SMILES: CCCCCC(=O)[O-].[Na+]
The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of hexanoic acid by a sodium ion. It has a role as a human metabolite. It contains a hexanoate.
SMILES: CC(C)C[C@@H](C(=O)[O-])NC(=O)C[NH3+]
The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Leu. Major species at pH 7.3. It is a tautomer of a Gly-Leu.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)O
The molecule is an omega-6 fatty acid that is hexatriacontanoic acid having four double bonds located at positions 21, 24, 27 and 30 (the 21Z,24Z,27Z,30Z-isomer). It is an omega-6 fatty acid, a hexatriacontatetraenoic acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoate.
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.
SMILES: C1C(C(C(O1)O)O)O
The molecule is a triol consisting of tetrahydrofuran with three hydroxy substituents located at position 2, 3 and 4. It is a member of oxolanes, a triol and a lactol.
SMILES: CC[C@H](C)[C@@H](/C=C/[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N
The molecule is a glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi[(E)-CH=CH]Ala group attached to the amino terminus.
SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N
The molecule is an isoxazole (1,2-oxazole) compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antibacterial agent, an antiinfective agent, an epitope, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antimicrobial agent, a P450 inhibitor, an EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It is a sulfonamide, a member of isoxazoles, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.
SMILES: C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O)O
The molecule is a beta-D-glucoside with 2-(4-hydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
SMILES: CC1=C(NC(=C1CCC(=O)[O-])CC2=C(C(=C(N2)/C=C/3\\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)/C=C/5\\C(=C(C(=O)N5)C=C)C
The molecule is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of mono(glucosyluronic acid)bilirubin; major species at pH 7.3. It has a role as a human metabolite. It is a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a mono(glucosyluronic acid)bilirubin.
SMILES: C(CCC/C=C/C(=O)O)CCCO
The molecule is an omega-hydroxy amino acid that is 2-decenoic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group and in which the C=C double bond has E configuration. It is a component of royal jelly. It has a role as an animal metabolite. It is a medium-chain fatty acid, an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
SMILES: C1=CC(=CC(=C1)OCC(CN)O)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N
The molecule is a racemic analogue of Ro 320-1195, where the terminal hydroxy group is replaced by an amino group. It is a benzoylpyrazole, an organofluorine compound and a primary amino compound. It derives from a Ro 320-1195.
SMILES: [C-]#[N+]C1=CC2=CC(=C(C=C2OC1=O)O)O
The molecule is a hydroxycoumarin that is coumarin substituted by an isocyano group at position 3 and hydroxy groups at positions 6 and 7. It has a role as a bacterial metabolite and an iron chelator. It is an isocyanide and a hydroxycoumarin.
SMILES: C([C@@H](C([C@H](CO)O)O)O)O
The molecule is the L-enantiomer of arabinitol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a D-arabinitol.
SMILES: CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCC
The molecule is a phosphatidylcholine 32:2 in which the acyl group at both positions 1 and 2 is (9E)-hexadecenoyl respectively. It has a role as a mouse metabolite.
SMILES: CC1=CC(=O)[C@]2([C@@H]([C@@H]1O)O2)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
The molecule is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-methylcyclohex-2-en-1-one which is substituted at position 6 by an (E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group (the R,R,R stereoisomer). It has a role as an Aspergillus metabolite. It is a class I yanuthone and a secondary alcohol.
SMILES: C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.C(=C\\C(=O)O)\\C(=O)O
The molecule is a maleate salt obtained by reaction of paroxetine with one equivalent of maleic acid. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has a role as an antidepressant, an anxiolytic drug, a serotonin uptake inhibitor, a hepatotoxic agent and a P450 inhibitor. It contains a paroxetinium(1+).
SMILES: CC1(NCCS1)C(=O)N
The molecule is a thiazolidinecarboxamide that is 1,3-thiazolidine-2-carboxamide substituted by a methyl group at position 2. It has a role as a human metabolite. It derives from a hydride of a 1,3-thiazolidine.
SMILES: CC(C)O[Si](C)(C)C
The molecule is a silyl ether that is isopropanol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. It derives from a propan-2-ol.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C
The molecule is a carotenol that exhibits antioxidant activity. It has been isolated from fruits such as papaya and oranges. It has a role as a provitamin A, an antioxidant, a biomarker and a plant metabolite. It derives from a hydride of a beta-carotene.
SMILES: CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N
The molecule is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))]. It has a role as an epitope.
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[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O
The molecule is an aminotetrasaccharide that is beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-GalpNAc in which the non-terminal galatopyranosyl group has been glycosylated at position 2 by an alpha-L-fucopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)O
The molecule is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 1H-indol-3-yl group at the 3-position. It derives from a propionic acid and a 1H-indole. It is a conjugate acid of a (R)-indole-3-lactate.
SMILES: CN1CCC=C(C1)C(=O)OC
The molecule is a tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine. It has a role as a muscarinic agonist and a metabolite. It is a tetrahydropyridine, an enoate ester, a pyridine alkaloid and a methyl ester.
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
The molecule is a catechin with (2R,3R)-configuration. It has a role as an antioxidant. It is a polyphenol and a catechin. It is an enantiomer of a (+)-epicatechin.