mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O</smiles> is the anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. Its functional parent is ribitol. Its functional parent is lumazine. It is also related to or classified as organic anion.
The molecule <smiles>[H]C(=O)C(=O)COP(O)(O)=O</smiles> is A 2-oxo aldehyde consisting of pyruvaldehyde having a phosphooxy group at the 3-position. It is a conjugate acid of hydroxypyruvaldehyde phosphate(2-). It is also related to or classified as 2-oxo aldehyde .
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,9alpha,13E,15S- stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a prostaglandin D2(1-).
The molecule <smiles>C1CCN(CC1)C(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3</smiles> is 1-piperidinecarboxylic acid (5-chloro-8-quinolinyl) ester.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>CC1=CC(=C(C(=C1)[O-])C(=O)C2=C(C=C(C=C2OC)O)C(=O)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the ortho-phenolic groups of demethylsulochrin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a demethylsulochrin(1-).
The molecule <smiles>CCCCCCCCCC(O)CCCCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 5. It is also related to or classified as tetradecanediol.
The molecule <smiles>C(=N)(N)NCCCC(O)=O</smiles> is the 4-guanidino derivative of butanoic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of fungal metabolite. Its functional parent is butyric acid. It is a conjugate acid of 4-guanidinobutanoate. It is also related to or classified as guanidines.
The molecule <smiles>CC1=CC=CC=C1</smiles> is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCC=CCC=CCC=CCC=CCCCCC</smiles> is (3E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-). It is also related to or classified as trans-3-enoyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)C2(CO)CO)[C@@H]1O</smiles> is platycodin D2. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C[C@@]12C[C@@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)c1ccoc1</smiles> is Chasmanthin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted by an oxo group at position 7. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tricyclic diterpenoid and an abietane diterpenoid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(C)=O)C1(CO)CO</smiles> is 2''O-acetylplatycodin D. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>O[Te](O)(O)(O)(O)[O-]</smiles> is a monovalent inorganic anion that consists of orthotelluric acid where one of the six OH groups has been deprotonated. It is an orthotellurate ion and a monovalent inorganic anion. It is a conjugate base of an orthotelluric acid. It is a conjugate acid of an orthotellurate(2-).
The molecule <smiles>CC(C)c1ccc(NC(=O)N(C)C)cc1</smiles> is A member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has the role of herbicide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as 3-(3,4-substituted-phenyl)-1,1-dimethylurea .
The molecule <smiles>CCCCCCCCCCC(O)CCCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 4. It is also related to or classified as tetradecanediol.
The molecule <smiles>CCCCCCCCCCC(C(=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)O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydodecanoyl-CoA; major species at pH 7.3. It derives from a lauroyl-CoA(4-). It is a conjugate base of a 2-hydroxydodecanoyl-CoA.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> is A glycosyl alditol consisting of alpha-D-glucopyranose and D-galactitol residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is galactitol. Its functional parent is alpha-D-galactose. It is also related to or classified as glycosyl alditol.
The molecule <smiles>CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C</smiles> is a cyclopropanecarboxylate ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It is the active insecticide of the proinsecticide tralomethrin. It has a role as a pyrethroid ester insecticide, an agrochemical, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a calcium channel agonist. It is an aromatic ether, an organobromine compound, a nitrile and a cyclopropanecarboxylate ester. It derives from a cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
The molecule <smiles>CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O</smiles> is A cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented endo (R configuration). It is also related to or classified as cineole.
The molecule <smiles>CCCN[C@H]1CCC2=C(C1)SC(=N2)N.O.Cl.Cl</smiles> is a hydrate that is the monohydrate of the dihydrochloride salt of pramiprexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a member of pramipexole hydrochloride anhydrous and a pramipexole(2+).
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCC=CCC=CCC=CCC=CCCCCC</smiles> is (2E,4Z,7Z,10Z,13Z,16Z)-docosahexaenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-) . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@H]2C[NH+]3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of an ajmalicine.
The molecule <smiles>C(CCN=C(N)N)CNCCCN</smiles> is a guanidine that consists of agmatine having a 3-aminopropyl group attached to the N-1 position. It derives from an agmatine. It is a conjugate base of a N(1)-aminopropylagmatine(3+).
The molecule <smiles>CCCCCCCCCCCC(O)CCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 3. It is also related to or classified as tetradecanediol.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](OC(C)=O)[C@H]2O)C1(CO)CO</smiles> is 3''O-acetylplatycodin D. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC(=O)NCCCCC(=O)O</smiles> is a member of the class of acetamides that is the acetyl derivative of 5-aminopentanoic acid. It has a role as a metabolite. It derives from a 5-aminopentanoic acid. It is a conjugate acid of a 5-acetamidopentanoate.
The molecule <smiles>C1C=CCC(C([O-])=O)=C1</smiles> is major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cycloalkadiene .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C</smiles> is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (S)-enantiomer of paliperidone palmitate. It is an enantiomer of a (R)-paliperidone palmitate.
The molecule <smiles>CCCCCCCCCCCC(CC(=O)O)O</smiles> is a 3-hydroxy fatty acid that is tetradecanoic (myristic) acid substituted at position 3 by a hydroxy group It has a role as a bacterial metabolite and a human metabolite. It is a 3-hydroxy fatty acid, a long-chain fatty acid and a 3-hydroxy monocarboxylic acid. It derives from a tetradecanoic acid. It is a conjugate acid of a 3-hydroxytetradecanoate.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is platycodin D. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> is A ketohexose monophosphate having keto groups at the 2- and 5-positions, hydroxy groups at the 3- and 4-positions and the phosphate group at the 6-position. It is a conjugate acid of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-). It is also related to or classified as ketohexose monophosphate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is a N-acylphosphatidylethanolamine(1-) and a N-arachidonoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC(=O)N[C@H]1CCCN2O[Fe-3]3456ON(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C(=[O+]3)N(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C2=[O+]4)O5)C(\C=C(C)/CCOC1=O)=[O+]6</smiles> is an hydroxamate siderophore produced by several fungal species. It is also related to or classified as iron coordination entity, organonitrogen compound.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O</smiles> is A docosatetraenoic acid carrying four cis-double bonds at positions 10, 13, 16 and 19. It is a conjugate acid of lynenic acid anion. It is also related to or classified as docosatetraenoic acid.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC2=CC=C(C=C2)OC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-methoxyphenyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12</smiles> is ToTo-1. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>CN1[C@@H](CCC1=O)C(=O)OC</smiles> is an alpha-amino acid ester that is the methyl ester of 1-methyl-5-oxo-L-proline. It is a L-proline derivative and an alpha-amino acid ester.
The molecule <smiles>Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O</smiles> is an organoarsonic acid where the organyl group is 4-hydroxy-3-nitrophenyl. It has the role of agrochemical. It has the role of coccidiostat. It has the role of antibacterial drug. It has the role of animal growth promotant. Its functional parent is phenylarsonic acid. It is also related to or classified as organoarsonic acid, 2-nitrophenols.
The molecule <smiles>OC(CC/C=C/C=C\[C@@H](O)CCCC(O)=O)C/C=C\C=C\[C@@H](O)CC</smiles> is 10,11-Dihydro-Resolvin E1. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O</smiles> is the dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas. It has a role as a diagnostic agent, an indicator and a reagent.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O[C@]2([H])OC[C@](O)(CO)[C@H]2O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](CO)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H]1O</smiles> is Platyconic acid A. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl</smiles> is a N-arylpiperazine, a N-alkylpiperazine, a member of triazoles, a member of monochlorobenzenes and an aromatic ether. It has a role as an antidepressant, a serotonergic antagonist, a serotonin uptake inhibitor, an alpha-adrenergic antagonist and an analgesic.
The molecule <smiles>[H]C(=CC([H])=C(O)C(O)=O)C(=O)C1=CC=CC=C1N</smiles> is A 6-oxo monocarboxylic acid that is 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid in with one of the ortho positions of the phenyl ring is substituted by an amino group. It is a conjugate acid of 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate. It is also related to or classified as enol . It is also related to or classified as 6-oxo monocarboxylic acid, substituted aniline, amino monocarboxylic acid, aromatic ketone, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>Cc1nnc2c3ccccc3cnn12</smiles> is A 1,2,4-triazolo[3,4-a]phthalazine having a methyl substituent at the 3-position. It is also related to or classified as triazolophthalazine.
The molecule <smiles>[HH]</smiles> is an elemental molecule consisting of two hydrogens joined by a single bond. It has a role as an antioxidant, an electron donor, a fuel, a human metabolite and a member of food packaging gas. It is an elemental hydrogen, a gas molecular entity and an elemental molecule.
The molecule <smiles>OC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC([O-])=O)CC(O)=O</smiles> is pentetate(1-). It is a conjugate acid of pentetate(2-). It is also related to or classified as pentacarboxylic acid anion.
The molecule <smiles>N[C@@H]([C@H](O)CF)C(O)=O</smiles> is 4-fluoro-L-threonine. It is also related to or classified as fluoroamino acid, non-proteinogenic L-alpha-amino acid, L-threonine derivative.
The molecule <smiles>C[C@]12CCC/C(=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@H](CO4)CC(C)(C)O)C</smiles> is a hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23R stereoisomer). It is less calcemic towards the vitamin D nuclear receptor than 1alpha,25-dihydroxyvitamin D3 in vivo. It is a member of oxolanes and a hydroxycalciol. It derives from a calcitriol.
The molecule <smiles>C1(C(CCl)CN(C=2C=C(C(F)(F)F)C=CC2)C1=O)Cl</smiles> is flurochloridone. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical. It is also related to or classified as organochlorine compound . It is also related to or classified as pyrrolidines, (trifluoromethyl)benzenes.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid.
The molecule <smiles>NC(=O)N1C(=O)\C(=C(/O)c2cccs2)c2cc(Cl)ccc12</smiles> is tenidap. It has the role of non-steroidal anti-inflammatory drug. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor.   It is also related to or classified as organochlorine compound . It is also related to or classified as indoles, thiophenes, ureas.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is deapio-platycodin D2. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has the role of opioid analgesic. It has the role of anaesthetic. It has the role of intravenous anaesthetic. It has the role of mu-opioid receptor agonist. It has the role of anaesthesia adjuvant. It has the role of adjuvant. It is also related to or classified as anilide .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines.
The molecule <smiles>COC1=CC(=C(C=C1)O)C=O</smiles> is a member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenols. It derives from a salicylaldehyde.
The molecule <smiles>C=1(C2CCCC[NH2+]2)CCCN(C1)C(=O)C</smiles> is major species at pH 7.3. It is also related to or classified as acetamides, piperidine alkaloid, N-acylpiperidine.
The molecule <smiles>CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1=O</smiles> is isoprothiolane sulfoxide. Its functional parent is isoprothiolane. It is also related to or classified as sulfoxide . It is also related to or classified as isopropyl ester .
The molecule <smiles>O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is hexacosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as sphingomyelin .
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCCN)OC)O)NC(=O)CC(C)(C)O</smiles> is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It derives from a D-galactopyranose.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3[C@@H]4C[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C5[C@]7([H])CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])O[C@@H](C)[C@H](O[C@]6([H])OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@]3(CO)C(=O)O4)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is deapio-platyconic acid B lactone. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC1=NC(=CC=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC=NC=C4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 6-methylpyridin-2-yl and pyridin-4-ylnitrilo groups, respectively. It is an ALK5 and PKN3 kinase inhibitor. It has a role as an EC 2.7.11.30 (receptor protein serine/threonine kinase) inhibitor and an EC 2.7.11.13 (protein kinase C) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, an aromatic amine and a member of methylpyridines.