mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O</smiles> is the 21-O-hexanoyl derivative of hydrocortisone. It is a cortisol ester, a glucocorticoid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a hexanoate ester, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a cortisol. It derives from a hydride of a pregnane.
The molecule <smiles>[Se](=O)([O-])[O-].[Na+].[Na+].O.O.O.O.O</smiles> is A hydrate that is the pentahydrate form of disodium selenite. It has the role of nutraceutical. It is also related to or classified as hydrate.
The molecule <smiles>C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2</smiles> is a beta-diketone that is acetylacetone (acac) in which both methyl groups have been replaced by phenyl groups. It is a minor constituent of the root extract of licorice (Glycyrrhiza glabra) and exhibits antimutagenic and anticancer effects. It has a role as an antineoplastic agent, a metabolite and an antimutagen. It is a beta-diketone and an aromatic ketone.
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](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It is a conjugate acid of beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp(1-). It is also related to or classified as galactosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a tosufloxacin(1+), a (S)-tosufloxacin tosylate and a (R)-tosufloxacin tosylate.
The molecule <smiles>[Na+].CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O</smiles> is an organic sodium salt that is the monosodium salt of menadione sulfonate. A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted into active vitamin K2, menaquinone, after alkylation in vivo. Its functional parent is menadione. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)O)OC(=O)C=C(C)C)O)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as (11Z,14Z)-icosadienoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and an (11Z,14Z)-icosadienoic acid.
The molecule <smiles>S([C@@]1(N(C(=O)[C@@](OC)([C@H](SC)C=2C3=C(C=CC=C3)NC2)NC1=O)C)C(C)C)C</smiles> is Phaeosphaone B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of 5'-xanthylic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as nucleoside 5'-monophosphate(2-) .
The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])NO)[N+](=O)[O-]</smiles> is a member of the class of nitrotoluenes that is 2,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 4. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.
The molecule <smiles>CCOC(=O)C(\Cl)=C\c1cc(ccc1Cl)N1C(=O)C2=C(CCCC2)C1=O</smiles> is A carboxylic ester and organochlorine compound that is the ethyl ester of cinidon. It has the role of herbicide. It is also related to or classified as ethyl ester . It is also related to or classified as isoindoles, monochlorobenzenes.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol where alpha-linolenoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1-alpha-linolenoyl-2-oleoylglycerol and a 1,2-diacyl-sn-glycerol. It is an enantiomer of a 2-oleoyl-3-alpha-linolenoyl-sn-glycerol.
The molecule <smiles>C(CCCC(=O)O)CC\C(=C\C(=O)O)\O</smiles> is A dicarboxylic acid that is dec-2-enedioic acid substituted at position 3 by a hydroxy group (the Z-geoisomer). It is also related to or classified as enol . It is also related to or classified as dicarboxylic acid, 3-hydroxy carboxylic acid.
The molecule <smiles>CCCCC[C@H]1/C(=C/C=C/CCCCCCCC(=O)O)/O1</smiles> is a C18, polyunsaturated, epoxy fatty acid having double bonds at positions 9 and 11, and a (13S)-12,13-epoxy group. It is a polyunsaturated fatty acid, an epoxy fatty acid and a long-chain fatty acid. It derives from an octadeca-9,11-dienoic acid.
The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is N-arachidonoyl vanillylamine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O)CCc1ccccc1</smiles> is A prostaglandin Falpha that is an analogue of prostaglandin F2alpha in which the pentyl group has been replaced by 2-phenylethyl and where the the 13,14-double bond has undergone formal hydrogenation. Its isopropyl ester prodrug, latanoprost, is used in the treatment of open-angle glaucoma and ocular hypertension. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor. It has the role of antihypertensive agent. It has the role of antiglaucoma drug.  It is also related to or classified as prostaglandins Falpha . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>CC1=CCCC(=C)/C=C/[C@H](CC1)C(C)CC(=O)C=C(C)C</smiles> is a diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 2-methyl-4-oxohept-2-en-6-yl group at position 1. It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and an enone.
The molecule <smiles>[C@H]1(C2=C(C[C@@]3([C@@]1(C(OC3)=O)[H])[H])C=C4OCOC4=C2)C5=CC(=C(OC)C(=C5)OC)OC</smiles> is A member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as gamma-lactone . It is also related to or classified as furonaphthodioxole . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is an arsonium ion consisting of four phenyl groups attached to a central arsonium. It derives from a hydride of an arsonium.
The molecule <smiles>COC1=C(C=CC(=C1)C=O)O</smiles> is a member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively. It has a role as a plant metabolite, a flavouring agent, an antioxidant and an anticonvulsant. It is a member of phenols, a monomethoxybenzene and a member of benzaldehydes.
The molecule <smiles>CCCCOCCO</smiles> is A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171degreeC) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. It has the role of protic solvent. It is also related to or classified as primary alcohol . It is also related to or classified as glycol ether.
The molecule <smiles>C(=C\\C(=O)[O-])\\C(=C(/C(=O)[O-])\\Cl)\\Cl</smiles> is a 2,3-dichloromuconate(2-) obtained by deprotonation of the carboxy groups of (2Z,4Z)-2,3-dichloromuconic acid. Major species at pH 7.3 It is a conjugate base of a (2Z,4Z)-2,3-dichloromuconic acid.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin D3.
The molecule <smiles>C1=CC=C(C=C1)C(=O)CBr</smiles> is an alpha-bromoketone that is acetophenone substituted by a bromo group at position 2. It has a role as a metabolite. It is an alpha-bromoketone and a member of acetophenones.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a cholanic acid anion that is the conjugate base of 7beta-hydroxy-3,12-dioxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7beta-hydroxy-3,12-dioxo-5beta-cholanic acid.
The molecule <smiles>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group. Its functional parent is decan-1-ol. It is also related to or classified as primary alcohol . It is also related to or classified as fluorotelomer alcohol.
The molecule <smiles>C/C/1=C\\CC(/C=C/C(/C(=C/CC1)/C)O)(C)C</smiles> is a sesquiterpenoid that is (1E,4E,8E)-alpha-humulene which is substituted by a hydroxy group at the carbon atom attached to two double bonds (position 8). It is a sesquiterpenoid and a secondary alcohol. It derives from a hydride of a humulane.
The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C/C(/C)=C/C#N</smiles> is Type III cyanolipid 18:3 ester. It is also related to or classified as nitrile . It is also related to or classified as fatty acid ester .
The molecule <smiles>S(OCCO)([H])(=O)=O</smiles> is A sulfonate ester obtained by formal condensation of one of the hydroxy groups of ethylene glycol with sulfonic acid. Its functional parent is ethylene glycol. It is also related to or classified as primary alcohol . It is also related to or classified as sulfonate ester .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O</smiles> is any of a group of glycosaminoglycans with repeating units consisting of variously sulfated beta1->4-linked L-iduronyl-(alpha1->3)-N-acetyl-D-galactosamine units. It has a role as a hematologic agent and an anticoagulant. It is a sulfated glycosaminoglycan and a mucopolysaccharide. It derives from a dermatan. It is a conjugate acid of a dermatan sulfate polyanion.
The molecule <smiles>S(OC=1C=C2OC(C3=CC(OC)=C(OS(O)(=O)=O)C=C3)=CC(=O)C2=C(O)C1OC)(O)(=O)=O</smiles> is 6-Hydroxyluteolin 6,3'-dimethyl ether 7,4'-disulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4</smiles> is an artemisinin derivative that is the hemisuccinate ester of the lactol resulting from the reduction of the lactone carbonyl group of artemisinin. It is used, generally as the sodium salt, for the treatment of malaria. It has the role of ferroptosis inducer. It has the role of antineoplastic agent. It has the role of antimalarial. It is also related to or classified as hemisuccinate, sesquiterpenoid, cyclic acetal, artemisinin derivative, semisynthetic derivative, dicarboxylic acid monoester.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCCC)O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)/C(=C/N(CC=C)CC=C)/C4=C(C3=O)O)COC)C)C</smiles> is an organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an organic heterotetracyclic compound, a delta-lactone, an acetate ester and a tertiary amino compound. It derives from a wortmannin.
The molecule <smiles>[H][C@@]12[C@@H](CC[N+]1([O-])CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\C)=C\C</smiles> is A pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root. It has the role of metabolite. Its functional parent is symphytine. It is also related to or classified as tertiary amine oxide . It is also related to or classified as pyrrolizines, but-2-enoate ester.
The molecule <smiles>C[Te](=O)(=O)O</smiles> is a tellurium oxoacid that is telluronic acid in which the hydrogen atom attached to tellurium is substituted by a methyl group. It is a tellurium oxoacid and a one-carbon compound. It is a conjugate acid of a methanetelluronate(1-).
The molecule <smiles>C1=CC2=C(C=CC(=C2C=C1C(=O)O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-6-naphthoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 1,4-dihydroxy-6-naphthoic acid.
The molecule <smiles>CC(=O)C[C@@H]1CCCN1C</smiles> is a 1-(1-methylpyrrolidin-2-yl)acetone that has S configuration. It is a pyrrolidine alkaloid and a 1-(1-methylpyrrolidin-2-yl)acetone. It is an enantiomer of a hygrine.
The molecule <smiles>[H][C@]1(\C=C\[C@@H](O)C(C)CC#CC)[C@H](O)C[C@@H]2C\C(C[C@H]12)=C/CCCC(O)=O</smiles> is A carbobicyclic compound that is prostaglandin I2 in which the endocyclic oxygen is replaced by a methylene group and in which the (1E,3S)-3-hydroxyoct-1-en-1-yl side chain is replaced by a (3R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl group. A synthetic analogue of prostacyclin, it is used as the trometamol salt (generally by intravenous infusion) for the treatment of peripheral vascular disease and pulmonary hypertension. It has the role of vasodilator agent. It has the role of platelet aggregation inhibitor.  It is also related to or classified as secondary alcohol . It is also related to or classified as monocarboxylic acid, carbobicyclic compound.
The molecule <smiles>C(CCNC(=O)C)C(C(O)=O)N</smiles> is an ornithine derivative in which one of the amino hydrogens on the side-chain of ornithine has been replaced by an acetyl group. It is also related to or classified as ornithine derivative.
The molecule <smiles>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F</smiles> is a perfluoroalkanesulfonic acid that is octane-1-sulfonic acid in which all seventeen of the hydrogens that are attached to carbons hvae been replaced by fluorines. It has a role as an antilipemic drug and a persistent organic pollutant. It derives from an octane-1-sulfonic acid.
The molecule <smiles>OC(C(O)C)C(O)C(O)=O</smiles> is A hydroxy monocarboxylic acid that is pentanoic acid carrying three carboxy substituents at positions 2, 3 and 4. Its functional parent is valeric acid. It is also related to or classified as triol, hydroxy monocarboxylic acid.
The molecule <smiles>C1=CC=CC(=C1C)OCC(CO)O</smiles> is A glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage. Its functional parent is o-cresol. It is also related to or classified as glycerol ether, aromatic ether.
The molecule <smiles>CC(C[NH+](C)CC1=CC=C(C=C1)OC)(CO)CO</smiles> is an ammonium ion resulting from the protonation of the amino group of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol. It is a conjugate acid of a 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypristanic acid. Its functional parent is pristanoyl-CoA.  It is also related to or classified as long-chain fatty acyl-CoA .  It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as multi-methyl-branched fatty acyl-CoA, hydroxy fatty acyl-CoA.
The molecule <smiles>[O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1</smiles> is an organophosphate oxoanion that results from the removal of two protons from the phosphate group of 4-nitrophenyl phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCC(=O)O[C@H]1CC[C@]2([C@H]([C@]1(C)COC(=O)C)C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)CC)C</smiles> is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of pyridines, a sesquiterpenoid and an acetate ester.
The molecule <smiles>C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[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[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[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6).
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]3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=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](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O</smiles> is a single-stranded DNA fragment comprised of one deoxyadenosine, four deoxycytidine, three thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCCTTCAG. It can exist as a hairpin structure, 5'-d [CTG(CCTT)CAG]-3', consisting of a four-nucleotide loop (CCTT) with a stem of three base-pairs, C-G, T-A and G-C.
The molecule <smiles>C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O</smiles> is the (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain. It has a role as a kappa-opioid receptor agonist, a mu-opioid receptor agonist and an opioid analgesic. It is a morphinane alkaloid and a tartrate salt. It contains a butorphanol.
The molecule <smiles>CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandin H that consists of prostaglandin H2 bearing an additional hydroxy substituent at position 19. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin H2. It is a conjugate acid of 19-hydroxyprostaglandin H2(1-). It is also related to or classified as prostaglandins H . It is also related to or classified as secondary alcohol . It is also related to or classified as oxylipin, olefinic compound, organic peroxide, bridged compound.
The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)[O-]</smiles> is a tertiary amine oxide resulting from the formal oxidation of the amino group of dodecyldimethylamine. It has a role as a plant metabolite and a detergent. It derives from a hydride of a dodecane.
The molecule <smiles>O(C(C)(C)C)C(=O)N1CCC(C(=O)C1)C(OCC)=O</smiles> is 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>CCN(CC)CC#CCOC(=O)[C@](C1CCCCC1)(C2=CC=CC=C2)O</smiles> is a 4-(diethylamino)but-2-yn-1-ol yhat has S configuration. In contrast to the (R)- enantiomer, esoxybutynin exhibits essentially no anticholinergic activity. It has a role as a muscarinic antagonist, a local anaesthetic and a calcium channel blocker. It is an enantiomer of a (R)-oxybutynin.
The molecule <smiles>C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N\\O)/C(=O)NCCC4=CC(=C(C(=C4)Br)O)OC5=C(C=C1C=C5)Br)Br)O)Br</smiles> is a macrocyclic lactam with oximo amide groups having a -E,E configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is an organobromine compound, a polyphenol, a lactam, a macrocycle, a ketoxime and a cyclic ether.
The molecule <smiles>C(C[C@@H](C)[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@@](C[C@@H](CC4)O)([C@H]([C@H]3O)O)[H])C)[H])[H])(CC1)[H])C)[H])C(NCC([O-])=O)=O</smiles> is A cholanic acid conjugate anion that is the conjugate base of glycohyocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite.  It is also related to or classified as N-acylglycinate . It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@H](O)C(C)(C)O</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 24 and 25 (with 1S,24S-configuration). It is also related to or classified as hydroxycalciol .
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>CN(C/C=C/C1=CC=C(C=C1)Cl)CC2=CC=CC=C2N(CCO)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is a sulfonamide resulting from the formal condensation of p-methoxybenzenesulfonic acid with the anilino nitrogen of 2-(aminomethyl)-N-(2-hydroxyethyl)aniline in which the hydrogens of the primary amino group have been replaced by methyl and p-chlorocinnamyl groups. KN-93 is a selective inhibitor of Ca(2+)/calmodulin-dependent protein kinase II. It has a role as an EC 2.7.11.17 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor. It is a sulfonamide, a tertiary amino compound, a primary alcohol, a member of monochlorobenzenes and a monomethoxybenzene.