jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2NC4=C(C3=O)C=CC=C4O)O
The molecule is an alkaloid of the class of acridone derivatives that is 1,11-dihydrofuro[2,3-c]acridin-6(2H)-one substituted by hydroxy groups at positions 5 and 10 and a prop-1-en-2-yl group at position 2. Isolated from Oriciopsis glaberrima, it exhibits radical scavenging and alpha-glucosidase inhibitory activity. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a radical scavenger. It is a member of acridone derivatives, an alkaloid, an organic heterotetracyclic compound, a polyphenol and a cyclic ether.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@H]34)O
The molecule is a 3beta-hydroxy steroid that is estr-4-ene substituted by a beta-hydroxy group at positions 3 and 17. It is a synthetic anabolic steroid that is used as a dietary supplement by athletes to enhance performance. It has a role as a nutraceutical and a prohormone. It is a 17beta-hydroxy steroid, an anabolic androgenic steroid, a 3beta-hydroxy steroid and a diol. It derives from a hydride of an estrane.
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@@H]5C(=CC(=O)O5)[C@H](C4)O)C)C)(C)C)C
The molecule is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a secondary alcohol, a gamma-lactone, an organic heteropentacyclic compound and a scalarane sesterterpenoid.
SMILES: CCCC/C=C\\CCCCCCCC(=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 an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of myristoleoyl-CoA; major species at pH 7.3. It derives from a myristoleic acid. It is a conjugate base of a (9Z)-myristoleoyl-CoA.
SMILES: C(=C\\C(=O)O)\\C(=O)NC=O
The molecule is the N-formyl derivative of maleamic acid. It derives from a maleic acid. It is a conjugate acid of a N-formylmaleamate.
SMILES: CN(C)CC[C@@H](C1=CC=C(C=C1)Br)C2=CC=CC=N2
The molecule is the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O
The molecule is a 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 6. It has a role as a mammalian metabolite. It is a triol, a 6alpha-hydroxy steroid, a 3beta-sterol and a 17beta-hydroxy steroid. It derives from a 5alpha-androstane.
SMILES: CCCCCC(=O)OCC
The molecule is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester.
SMILES: C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C=C2O)O)O)O
The molecule is a beta-diketone that is dibenzoylmethane with hydroxy substituents at C-4 of one phenyl group and at C-2, -4 and -6 of the other. It has a role as an antineoplastic agent. It is a beta-diketone and an aromatic ketone. It derives from a dibenzoylmethane.
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)CC(C4=CC(=C(C=C4)OC)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid. It derives from a propionyl-CoA.
SMILES: CC1=CC2=CC=CC=C2N1
The molecule is a methylindole that is 1H-indole substituted by a methyl group at position 2. It derives from a hydride of a 1H-indole.
SMILES: CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/CO2
The molecule is a C-nitro compound that is (3Z)-3-[(2E)-2-methyl-3-(4-nitrophenyl)prop-2-en-1-ylidene]tetrahydrofuran which is substituted by a 6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl group at position 5. It is isolated from the soil bacterium, Streptomyces thioluteus and exhibits antitumor, antifungal, and insecticidal activities. It has a role as an antifungal agent, an antibacterial agent, an antineoplastic agent, an antiparasitic agent, a bacterial metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is a C-nitro compound, a member of oxolanes, a member of 4-pyranones, an olefinic compound and a ketene acetal. It derives from a deoxyaureothin.
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](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO[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)O)O)CO)O)O)O)CO)O)O)O)O)O)O
The molecule is a branched decasaccharide comprising six D-arabinofuranose and four mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->2)-alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl tetrasaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
SMILES: CC1CCCN1
The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a methyl group at position 2. It has a role as a plant metabolite.
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
The molecule is a pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28, alpha-configured hydroxy groups at positions 2 and 19 and an oxo group at position 3. Isolated from the whole plants of Geum japonicum, it exhibits activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is an oxo monocarboxylic acid, a diol, a pentacyclic triterpenoid and a secondary alpha-hydroxy ketone. It derives from a hydride of an ursane.
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)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)O)O)O)O)O)O
The molecule is a mannopentaose comprised of a chain of three alpha-D-mannose residues linked (1->2) and (1->3), with a further two-D-mannose-residue (1->2)-linked unit linked (1->6) to the mannose residue at the reducing end. It has a role as an epitope.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)[O-])OO2)O
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It derives from a prostaglandin G1(1-). It is a conjugate base of a prostaglandin H1.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
The molecule is a glycosylfucose that is alpha-L-fucopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from an alpha-L-fucose and a beta-D-glucose.
SMILES: O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+]
The molecule is a hydrate resulting from the the formal combination of anhydrous potassium aluminium sulfate with 12 mol eq. of water. It has a role as an astringent, a flame retardant and a mordant. It is a hydrate, an aluminium salt, a metal sulfate and a potassium salt. It contains an aluminium(3+) and a potassium aluminium sulfate.
SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
The molecule is a cell permeable inhibitor for caspase proteases. It has a role as a protease inhibitor. It contains a biotinyl group.
SMILES: CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CC(C(=O)O)Cl)Cl)F
The molecule is a member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 5-(2-carboxy-2-chloroethyl)-4-chloro-2-fluorophenyl, difluoromethyl, and methyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of monofluorobenzenes and a monocarboxylic acid.
SMILES: C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O
The molecule is a member of the class of azobenzenes that is azobenzene in which the para position of one of the phenyl groups is substituted by a carboxy group, whilst that of the other phenyl group is substituted by a sulfo group. It is a sulfobenzoic acid, a monocarboxylic acid and a member of azobenzenes. It is a conjugate acid of a 4-carboxylato-4'-sulfonatoazobenzene.
SMILES: C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
The molecule is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 7. It is a beta-D-glucoside and an anthocyanin cation. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3,7-di-O-beta-D-glucoside betaine.
SMILES: C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)Cl
The molecule is a phenylurea that is urea substituted by 4-chlorophenyl and 4-chloro-3-trifluoromethylphenyl groups at positions 1 and 3 respectively. It is often used in deodarants and soaps on account of its anbacterial properties. It has a role as an antibacterial agent. It is a member of phenylureas and a member of monochlorobenzenes. It contains a trifluoromethyl group.
SMILES: CCOC(=O)C1=CC=CC=C1C(=O)O
The molecule is a phthalic acid monoester resulting from the condensation of one of the carboxy groups of phthalic acid with ethanol. It has a role as a metabolite. It is an ethyl ester and a phthalic acid monoester.
SMILES: C(CCC/C=C\\CCCCCCO)CCCC(=O)O
The molecule is an omega-hydroxy-long-chain fatty acid that is palmitoleic acid [(9Z)-16-hexadec-9-enoic acid) which is substituted by a hydroxy group at the terminal carbon. It is an omega-hydroxy-long-chain fatty acid and a monounsaturated fatty acid. It is a conjugate acid of a (9Z)-16-hydroxyhexadec-9-enoate.
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 5 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-L-glucose.
SMILES: C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O
The molecule is an amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->3) to a lactose moiety. It has a role as a mammalian metabolite.
SMILES: C1=C(NC(=O)C(=C1[O-])CCC(=O)C(=O)O)C(=O)O
The molecule is an oxo carboxylic acid anion that is the conjugate base of 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid.
SMILES: CCCCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O
The molecule is a 2-aminoicosane-1,3-diol having (2S,3R)-configuration. It has a role as a mouse metabolite. It is a conjugate base of a C20 sphinganine(1+).
SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)[O-])NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)[O-])Cl)S(=O)(=O)[O-])N
The molecule is the organosulfonate oxoanion that is the trianion of Reactive Blue 5, formed by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5.
SMILES: C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 4-hydroxy group of (+)-quinic acid. It has a role as a metabolite and a hepatoprotective agent. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (+)-quinic acid and a trans-caffeic acid.
SMILES: C(CO)C(=O)O
The molecule is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group. It has a role as an Escherichia coli metabolite and a human metabolite. It is a 3-hydroxy monocarboxylic acid and an omega-hydroxy fatty acid. It derives from a propionic acid. It is a conjugate acid of a 3-hydroxypropionate.
SMILES: CC1=C(C=CC=[N+]1CC2=CN=C(NC2=O)C)CCO
The molecule is a pyridinium ion having methyl and 2-hydroxyethyl groups at positions 2 and 3 respectively as well as a 4-hydroxy-2-methylpyrimid-5-ylmethyl attached to the nitrogen.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N
The molecule is a purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It has a role as an antineoplastic agent, a bacterial metabolite and a nucleoside antibiotic. It is a purine nucleoside and a beta-D-arabinoside. It derives from an adenine.
SMILES: CCCCCCCCCCCC(CC(=O)[O-])O
The molecule is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 3-hydroxytetradecanoic acid.
SMILES: C1=C(C=C(C(=C1C(=O)O)O)O)C(=O)O
The molecule is a benzenedicarboxylic acid that is isophthalic acid (benzene-1,3-dicarboxylic acid) in which the hydrogens at positions 4 and 5 have been replaced by hydroxy groups. An inhibitor of brain glutamate decarboxylase. It has a role as a bacterial metabolite and an EC 4.1.1.15 (glutamate decarboxylase) inhibitor. It is a benzenedicarboxylic acid and a member of catechols.
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)C(=O)[O-])SC1)C(=O)[O-]
The molecule is dicarboxylate anion of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate acid. It is a cephalosporin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid.
SMILES: CC(=O)O[C@@H]([C@@H]1[C@H](COC1=O)C(=O)C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5
The molecule is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)O)O[C@@H]3C[C@@](O[C@@H]([C@@H]3O)[C@@H](CO)O)(C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)O)O)[C@@H](CO)O)O)O
The molecule is a six-membered oligosaccharide phosphate antigen consisting of four 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a branched sequence, with two phosphate groups attached. It has a role as an epitope. It is an oligosaccharide phosphate and a glucosamine oligosaccharide.
SMILES: C(#CC(=O)N)C(=O)N
The molecule is a dicarboxylic acid diamide resulting from the formal condensation of both of the carboxy groups of butynedioic acid with ammonia. An antibacterial agent produced by Streptomyces chibaensis. It has a role as an antimicrobial agent, an antibacterial agent, a metabolite and a pesticide. It is a ynamide, a dicarboxylic acid diamide and a primary carboxamide. It derives from a butynedioic acid.
SMILES: CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O
The molecule is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy. It has a role as a metabolite, a non-narcotic analgesic, a hallucinogen, a cannabinoid receptor agonist and an epitope. It is a diterpenoid, a benzochromene, a polyketide and a phytocannabinoid.
SMILES: C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl
The molecule is a 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (R)-enantiomer of diclofop. It has a role as a phenoxy herbicide. It is an enantiomer of a (S)-diclofop.
SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
The molecule is a member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention. It has a role as a persistent organic pollutant.
SMILES: [O-]P(=O)([O-])F.[Na+].[Na+]
The molecule is sodium fluorophosphate, commonly abbreviated MFP, is an inorganic compound with the chemical formula Na2PO3F. Typical for a salt, MFP is odourless, colourless, and water-soluble. This salt is an ingredient in toothpastes. It has a role as an antibacterial agent. It is an inorganic sodium salt and an inorganic phosphate.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylcholine 40:2 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z)-eicosadienoyl respectively. It derives from an icosanoic acid and an (11Z,14Z)-icosadienoic acid.
SMILES: CP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
The molecule is a ribose triphosphate that is alpha-D-ribose having a triphosphate group at position 5 as well as a methylphosphonate group at position 1. It is an organic phosphonate and a ribose triphosphate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-).
SMILES: CC/C=C\\C[C@H]1C(=C/C=C\\CCCCCCCC(=O)O)O1
The molecule is a long-chain trienoic fatty acid consisting of octadecanoic acid having the three double bonds at positions 9, 11 and 15 as well as an epoxy ring linking positions 12 and 13. It is an epoxy fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a 9,11,15-octadecatrienoic acid. It is a conjugate acid of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate.
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
The molecule is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris. It is a C-nitro compound, a diester, a dihydropyridine, a methyl ester and a member of dicarboxylic acids and O-substituted derivatives.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[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)O)O)O)O)O)O
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by beta-lactose. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose.
SMILES: C([C@@H](C(=O)[O-])[NH+]=C(N)N)C(=O)[O-]
The molecule is conjugate base of N-amidino-L-aspartate arising from deprotonation of the carboxy groups and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N-amidino-L-aspartic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COP(=O)(OC[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)CO)[O-])CO
The molecule is a 1,1'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis(2-oleoylglycero)-1-phosphate. It is an enantiomer of a (R,R)-bis(2-oleoylglycero)-3-phosphate(1-).
SMILES: CC[NH+](CC)C(C)C(=O)C1=CC=CC=C1.[Cl-]
The molecule is the hydrochloride salt of diethylpropion. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It contains a diethylpropion.
SMILES: C(CO)[C@H](C(=O)O)N
The molecule is the D-enantiomer of homoserine. It is a homoserine and a D-alpha-amino acid. It is an enantiomer of a L-homoserine. It is a tautomer of a D-homoserine zwitterion.
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl) It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 17beta-estradiol 17-glucosiduronic acid. It is a monocarboxylic acid anion, a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17beta-estradiol 17-glucosiduronic acid.
SMILES: CC(=CC/C=C(/C)\\C=C)C
The molecule is a beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3Z-isomer). It has a role as a plant metabolite.
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C[C@@H](C(=O)O)N
The molecule is a non-proteinogenic L-alpha-amino acid that is L-tyrosine substituted by nitro groups at positions 3 and 5. It is a non-proteinogenic L-alpha-amino acid, a C-nitro compound and a L-tyrosine derivative.
SMILES: COC(=O)C1=CC2=C(N1CC3=CC=C(C=C3)Cl)C=CC(=C2)S(=O)(=O)C
The molecule is an indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is an indolyl carboxylate ester, a sulfone, a member of monochlorobenzenes and a methyl ester.
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)CO)CO)O)O
The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-glucose and a N-acetyl-beta-D-galactosamine.
SMILES: CCCCCC(=O)/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O
The molecule is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 15-oxolipoxin A4; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base of a 15-oxolipoxin A4.
SMILES: CCCCCCCCC/C=C/CCC[C@H]([C@H]([C@H](CO)N)O)O
The molecule is a sphingoid consisting of (8E)-sphing-8-enine bearing an additional (R)-hydroxy substituent at the 4-position. It derives from a sphing-8-enine. It is a conjugate acid of a 4-hydroxysphing-8-enine(1+).
SMILES: CC1=CC=C(C=C1)/C(=C\\CN2CCCC2)/C3=CC=CC=N3
The molecule is an N-alkylpyrrolidine that is acrivastine in which the pyridine ring is lacking the propenoic acid substituent. It is a sedating antihistamine that is used (generally as the monohydrochloride monohydrate) for the relief of the symptoms of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It is a N-alkylpyrrolidine, a member of pyridines and an olefinic compound. It is a conjugate base of a triprolidine(1+).