mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC</smiles> is a capsaicinoid that is the carboxamide resulting from the formal condensation of the amino group of 4-hydroxy-3-methoxybenzylamine with the carboxy group of nonanoic acid. It is the active ingredient in many pepper sprays. It has a role as a lachrymator. It is a capsaicinoid and a member of phenols.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO</smiles> is an oxysterol that is cholesterol substituted at position 26 by a hydroxy group. It has the role of human metabolite. It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor. Its functional parent is cholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 26-hydroxy steroid, oxysterol.
The molecule <smiles>CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration). It has the role of geroprotector. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It has the role of prodrug. Its functional parent is enalaprilat (anhydrous).  It is also related to or classified as dipeptide . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> is A stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups. It has the role of glioma-associated oncogene inhibitor. It has the role of geroprotector. It has the role of antioxidant. It has the role of phytoalexin.   It is also related to or classified as stilbenol . It is also related to or classified as polyphenol, resorcinols.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-octadecenoyl respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and a cis-vaccenic acid.
The molecule <smiles>C=1(C=CC(=CC1)N[C@H](S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O</smiles> is A (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid that has R configuration at the chiral centre. It is also related to or classified as (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an ammonium ion that is the conjugate acid of 1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of a 1,2-distearoylphosphatidylethanolamine.
The molecule <smiles>CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O</smiles> is a vinca alkaloid with formula C46H56N4O10 found in the Madagascar periwinkle, Catharanthus roseus. It is used (commonly as the corresponding sulfate salt)as a chemotherapy drug for the treatment of leukaemia, lymphoma, myeloma, breast cancer and head and neck cancer. It has a role as a tubulin modulator, a microtubule-destabilising agent, a plant metabolite, an antineoplastic agent and a drug. It is a methyl ester, an acetate ester, a tertiary alcohol, a member of formamides, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a tertiary amino compound and a vinca alkaloid. It is a conjugate base of a vincristine(2+). It derives from a hydride of a vincaleukoblastine.
The molecule <smiles>CS(=O)CCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. It derives from a pentylglucosinolic acid and a glucoberteroin.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(=O)N2</smiles> is an indoledione that is the 2,3-diketo derivative of indole. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite.
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]3O)CO)O)O[C@@H]([C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C=1C=2N(C=CC2C=C(C1)C(OC=3C=NC=C(C3)Cl)=O)S(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]</smiles> is (5-Chloropyridin-3-yl) 1-(3-nitrophenyl)sulfonylindole-5-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC/C=C/[C@H]1C[C@@H](C(=O)O1)[C@](CC(=O)O[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)(C(=O)O)O</smiles> is a carboxylic ester obtained by the formal condensation of the 4-carboxy group of (2R)-2-hydroxy-2-{(3R,5R)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trien-1-yl]tetrahydrofuran-3-yl}butanedioic acid with the hydroxy group of 3-carboxy-2,3-dideoxy-L-threo-pentaric acid. It is a fungal metabolite that acts as an inhibitor of geranylgeranyltransferase type I(GGTase I) of pathogenic fungal species. It has a role as a metabolite, an antifungal agent and an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a tetracarboxylic acid, a carboxylic ester and a butan-4-olide. It derives from a pentaric acid.
The molecule <smiles>C=1(C=CC(=CC1)N[C@@H](S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O</smiles> is A (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid that has S configuration at the chiral centre. It is also related to or classified as (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid .
The molecule <smiles>CC1=C(C(=O)C(=C)O1)O</smiles> is a member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It is a member of furans, an enol, a cyclic ketone and an enone. It is a tautomer of a 2-methyl-5-methylenefuran-3,4-dione.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@@H](OC2O[C@@H]([C@H](O)[C@@H](OS(O)(=O)=O)[C@H]2NC(=O)C)CO)[C@H](OC1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO)(O)(=O)=O</smiles> is [(3R,4R,5S,6R)-3-Acetamido-5-hydroxy-2-[(2R,3R,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-sulfooxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC=C3C(=C2)C=CN3</smiles> is (5-Chloropyridin-3-yl) 1H-indole-5-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N)N</smiles> is a C-nucleoside analog that is (2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV. It has a role as a drug metabolite, an antiviral agent and an anticoronaviral agent. It is a pyrrolotriazine, a nitrile, a C-nucleoside and an aromatic amine.
The molecule <smiles>[H]C(=O)[C@@H]([NH3+])CCC([O-])=O</smiles> is zwitterionic form of (S)-4-amino-5-oxopentanoic acid. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC</smiles> is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6. It has a role as an antifouling biocide, a xenobiotic and an environmental contaminant. It is an aryl sulfide, a member of cyclopropanes and a diamino-1,3,5-triazine. It derives from a 1,3,5-triazine-2,4-diamine. It derives from a hydride of a 1,3,5-triazine.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OCCCCCN)C)O)O)O)O</smiles> is a disaccharide derivative consisting of two alpha-L-rhamnosyl residues linked (1->3) and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a disaccharide derivative and a glycoside.
The molecule <smiles>Nc1ccc(Cl)c(Cl)c1</smiles> is A dichloroaniline having the two chloro-substituents at the 3- and 4-positions. It has the role of xenobiotic. It has the role of epitope. Its functional parent is 1,2-dichlorobenzene. It is also related to or classified as dichloroaniline .
The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars. It has a role as a hapten. It is a C-nitro compound and a monohydroxybenzoic acid. It derives from a salicylic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCC/C=C/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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z)-icosatrienoyl-CoA(4-).
The molecule <smiles>C(CCl)SCCCl</smiles> is an ethyl sulfide that is diethyl sulfide in which a hydrogen from each of the terminal methyl groups is replaced by a chlorine. It is a powerful vesicant regulated under the Chemical Weapons Convention. It has a role as an alkylating agent, a vesicant and a carcinogenic agent. It is an organochlorine compound and an ethyl sulfide.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a triacylglycerol 50:7 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has a role as a human xenobiotic metabolite.
The molecule <smiles>CC1=C(C=C2C=CC3=C(C=CC(=C3O)CC=C(C)C)OC2=C1OC)O</smiles> is a dibenzooxepine that is dibenzo[b,f]oxepine substituted by a methoxy group at position 6, a methyl group at position 7, a prenyl group at position 2 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a dibenzooxepine, a polyphenol and an aromatic ether.
The molecule <smiles>C(=O)(C(=N)C[C@H](O)[C@H](O)CO)O</smiles> is A hexonic acid derivative that is (4S,5R)-4,5,6-trihydroxyhexanoic acid substituted at position 2 by an imino group.  It is also related to or classified as ketimine . It is also related to or classified as dehydroamino acid, hexonic acid derivative.
The molecule <smiles>COC(=O)C1=CC=C(C=C1)O</smiles> is a 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has a role as a plant metabolite, an antimicrobial food preservative, a neuroprotective agent and an antifungal agent.
The molecule <smiles>CC(C)OP(O)(O)=O</smiles> is monophosphorylated isopropyl alcohol. It has the role of phosphoantigen. It is also related to or classified as monoalkyl phosphate.
The molecule <smiles>C[C@H](N(C)C)C(O)=O</smiles> is A methyl-L-alanine in which both the amino hydrogens of L-alanine are replaced by methyl groups. It is also related to or classified as methyl-L-alanine.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and an alpha-D-galactose.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O</smiles> is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphinganine and a Cer(d34:0).
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of an alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-).
The molecule <smiles>O1C(OC[C@H]2OC(O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylarabinose consisting of D-mannopyranose and D-arabinofuranose joined in sequence by a (1->5) glycosidic bond. Its functional parent is D-mannopyranose. Its functional parent is D-arabinofuranose. It is also related to or classified as glycosylarabinose, partially-defined glycan.
The molecule <smiles>COC(=O)[C@H]([C@@H]1CCCCN1)C2=CC=CC=C2</smiles> is a methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have S configuration. It is the inactive enantiomer in the racemic drug methylphenidate. It is an enantiomer of a dexmethylphenidate.
The molecule <smiles>CC(C)C(=O)OP(=O)([O-])[O-]</smiles> is dianion of 2-methylpropanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-methylpropanoyl phosphate.
The molecule <smiles>CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an S-glycosyl compound consisting of beta-D-1-thiogalactose having an isopropyl group attached to the anomeric sulfur. It is also related to or classified as S-glycosyl compound.
The molecule <smiles>C=1(C=CC(=CC1)N)S(NC=2N=CC(=CN2)C)(=O)=O</smiles> is A substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group. It has the role of antibacterial drug. It is also related to or classified as pyrimidines, substituted aniline, sulfonamide antibiotic.
The molecule <smiles>[C-]#[O+]</smiles> is a one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas. It has a role as a neurotoxin, a signalling molecule, a vasodilator agent, a neurotransmitter, a metabolite, a P450 inhibitor, a ligand, a biomarker, a probe, a human metabolite, a mouse metabolite, an EC 1.9.3.1 (cytochrome c oxidase) inhibitor and a mitochondrial respiratory-chain inhibitor. It is a one-carbon compound, a gas molecular entity and a carbon oxide. It is a conjugate base of a carbon monoxide(1+).
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)COS(O)(=O)=O)[C@H]3O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H]</smiles> is 24-methylidenelophenol. It has the role of mouse metabolite. It is also related to or classified as 3beta-hydroxy steroid .
The molecule <smiles>CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is 3''-adenylylstreptomycin. Its functional parent is streptomycin. It is also related to or classified as aldehyde .   It is also related to or classified as nucleotide-oligosaccharide . It is also related to or classified as guanidines, streptomycin phosphate, purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C</smiles> is a benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine. It has a role as an anti-arrhythmia drug. It is a member of benzamides and a member of acetamides.
The molecule <smiles>[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/C=C/CC\C(C)=C/C(=O)O2)O1</smiles> is A bicyclic macrolide natural product consisting of a 16-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica and from the Fiji Islands sponge Cacospongia mycofijiensis. Latrunculin A inhibits actin polymerisation, microfilament organsation and microfilament-mediated processes. It has the role of metabolite. It has the role of toxin. It has the role of actin polymerisation inhibitor. It is also related to or classified as macrolide . It is also related to or classified as oxabicycloalkane, thiazolidinone, cyclic hemiketal.
The molecule <smiles>CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C</smiles> is a member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a pyridopyrimidine, an aminopyridine, a secondary amino compound, a member of piperidines, an aromatic ketone, a member of cyclopentanes and a tertiary amino compound.
The molecule <smiles>OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is the trans-isomer of caffeic acid. It has the role of geroprotector. It has the role of mouse metabolite. It is a conjugate acid of trans-caffeate. It is also related to or classified as caffeic acid .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine linked (1->4) and (1->6). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N</smiles> is A 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has S configuration. It has the role of antibacterial drug. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is also related to or classified as 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine .
The molecule <smiles>[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1</smiles> is A organic sulfate salt composed of two molecules of guanethidine and one of sulfuric acid. It has the role of antihypertensive agent. It is also related to or classified as organic sulfate salt.
The molecule <smiles>N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O</smiles> is an optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease. It has the role of plant growth retardant. It has the role of antiparkinson drug. It has the role of dopaminergic agent. It has the role of prodrug. It has the role of neurotoxin. It has the role of hapten. It has the role of allelochemical. It has the role of antidyskinesia agent. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is a conjugate acid of L-dopa(1-).  It is also related to or classified as dopa . It is also related to or classified as L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O</smiles> is a member of bilanes. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a preuroporphyrinogen(8-).
The molecule <smiles>C=1(C=CC(=CC1)N)S(NC(N)=S)(=O)=O</smiles> is A substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group. It has the role of antibacterial drug. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. Its functional parent is sulfanilamide. It is also related to or classified as substituted aniline, thioureas, sulfonamide antibiotic.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of an alpha-D-galactopyranose residue and a beta-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-galactose. Its functional parent is beta-D-mannose. It is also related to or classified as glycosylmannose.
The molecule <smiles>CC(=C)[C@H](CCC(=O)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a heptanoyl-CoA and a (3R)-3-isopropenyl-6-oxoheptanoic acid.
The molecule <smiles>NC(=N)NCCN1CCCCCCC1</smiles> is A member of the class of  guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group. It has the role of antihypertensive agent. It has the role of adrenergic antagonist. It has the role of sympatholytic agent. Its functional parent is guanidine. It is also related to or classified as guanidines, azocanes.
The molecule <smiles>C([C@@H](C(=O)O)N)S(=O)O</smiles> is the organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine. It has a role as a metabotropic glutamate receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an organosulfinic acid and a S-substituted L-cysteine. It is a conjugate acid of a 3-sulfino-L-alanine(1-). It is a tautomer of a L-cysteine-S-dioxide.