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Flomoxef is a second-generation oxacephem antibiotic in which the oxazine ring is substituted at C-3 with a hydroxyethyl-substituted tetrazolylthiomethyl group and the azetidinone ring carries 7alpha-methoxy and 7beta-{2-[(difluoromethyl)thiomethyl]acetamido} substituents. It has a role as an antibacterial drug. It is a N-acyl-amino acid, an oxacephem and an organonitrogen heterocyclic antibiotic. | CC1=C2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)O | 0 |
Tandospirone is a dicarboximide that is (3aR,4S,7R,7aS)-hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione which is substituted by a 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl group at position 2. It is a potent and selective 5-HT1A receptor partial agonist (Ki = 27 nM). It has a role as an antidepressant and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a member of pyrimidines, a bridged compound and a dicarboximide. It is a conjugate base of a tandospirone(1+). | C[C@]12C[C@H]([C@@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O | 0 |
Tiagabine hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of tiagabine and hydrogen chloride. A GABA reuptake inhibitor, it is used for the treatment of epilepsy. It has a role as an anticonvulsant and a GABA reuptake inhibitor. It contains a tiagabine(1+). | CN1[C@H](C2=C(C=CC(=C2OC)OC)C3=C1C4=CC(=C(C=C4C=C3)OC)OC)CC(=O)O | 0 |
2-naphthyl alpha-D-glucoside is an alpha-D-glucoside that is alpha-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is an alpha-D-glucoside and a member of naphthalenes. It is functionally related to a 2-naphthol. | C[C@]12CCCC([C@@H]1CC(=O)C3=C2C(=O)[C@@H]4[C@](C3)(O4)C(C)(C)O)(C)C | 0 |
Serratine is an azaspiro compound. | CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC[C@H](C(=O)O)N)OC)SC2)C(=O)O | 0 |
Cleomiscosin A is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, a member of phenols and a primary alcohol. | C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C | 0 |
(-)-rosiglitazone is a rosiglitazone. It is an enantiomer of a (+)-rosiglitazone. | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2 | 0 |
Serratanidine is an azaspiro compound. | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC | 0 |
11b,17a,21-Trihydroxypreg-nenolone is a 21-hydroxy steroid. | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O)C(=O)OC | 0 |
4-nitrophenyl-beta-D-galactoside is a beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has a role as an affinity label. It is a beta-D-galactoside and a monosaccharide derivative. | C1=CC2=C(C=CC(=C2)Br)C=C1O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O | 0 |
Melanoxin, (-)- is a member of benzofurans. It has a role as a metabolite. | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O | 0 |
Erythrostominone is a natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). It is functionally related to a 1,4-naphthoquinone. | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O | 0 |
Feselol is a member of coumarins. It has a role as a metabolite. | CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O | 0 |
Schottenol is a steroid. It derives from a hydride of a stigmastane. | CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O | 0 |
2alpha-Hydroxyalantolactone is a sesquiterpene lactone. | C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 | 0 |
Norsanguinine is a benzazepine. | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)OC)COC3=O | 0 |
Angustibalin is a sesquiterpene lactone. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]([C@H]3CCC(=O)O)(C)O | 0 |
Jamine is an alkaloid. | CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O)O | 0 |
(2S)-2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxoethyl]amino]-5-[(1-oxo-2-phosphonoethyl)amino]pentanoic acid is a peptide. | C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br | 0 |
Diphenhydramine N-glucuronide is a N-glycosyl compound. | C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O | 0 |
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester is a peptide and a benzyl ester. | CC(=O)O[C@H]1CC[C@@]2([C@@]1([C@H]3[C@@H](CC[C@@H]2CO)C(=C)C(=O)O3)C)O | 0 |
N-[(2S,3S)-3-Hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]octadecanimidic acid is a glycosphingolipid. | CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C | 0 |
21-Deoxycortisone is a corticosteroid hormone. | C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCN | 0 |
Cholesteryl laurate is a cholesteryl ester. | CC1([C@@H]([C@@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C | 0 |
3-Deoxyestradiol is a steroid. It derives from a hydride of an estrane. | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C | 0 |
Pregna-4,11-diene-3,20-dione is a 20-oxo steroid. | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)F)C | 0 |
19-Norprogesterone is a corticosteroid hormone. | CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
Chitosan is an aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues. It has a role as a plant activator, a Saccharomyces cerevisiae metabolite, a vulnerary and an elicitor. It is an aminoglycan and an exopolysaccharide. It is a conjugate base of a cationic chitosan. | COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O | 0 |
Licorisoflavan A is a member of the class of hydroxyisoflavans that is the 7-O-methyl derivative of licoricidin. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is an aromatic ether, a member of hydroxyisoflavans and a methoxyisoflavan. It is functionally related to a licoricidin. | C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4 | 0 |
16alpha-Fluoroandrost-4-ene-3,17-dione is a 3-hydroxy steroid. It has a role as an androgen. | C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O | 0 |
His-Phe is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-phenylalanine. It is functionally related to a L-histidine and a L-phenylalanine. | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CCC4=CC(=O)[C@@H](C[C@]34C)CO | 0 |
N-Stearoyl histidine is a histidine derivative. | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O | 0 |
N-Formyldemecolcine is a member of acetamides, a carbotricyclic compound and an alkaloid. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)N(C)C)C | 0 |
Ceronapril is a N-acyl-amino acid. | C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O | 0 |
Colchiceine is a cyclic ketone. | C[C@H]1CCC(=O)[C@](C[C@@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(=C)C)(C)OC(=O)C | 0 |
2'-O-methyluridine is a methyluridine that consists of uridine bearing a single methyl substituent located at position O-2' on the ribose ring. | 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)O)O)O | 0 |
Cordysinin B is a member of the class of adenosines that is adenosine in which the hydroxy group at position 2' is replaced by a methoxy group. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of adenosines and an ether. It is functionally related to an adenosine. | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O | 0 |
3-Hydroxyestra-1,3,5(10),6-tetraen-17-one is a 3-hydroxy steroid. | C[C@H]1C(=O)[C@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O | 0 |
2-deoxystreptidine is an amino cyclitol that is streptidine in which the hydroxy group between the two guanidino groups is replaced by hydrogen. It is an amino cyclitol, a member of guanidines and a triol. It is functionally related to a streptidine. | CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C | 0 |
(R)-colchicine is a colchicine that has (R)-configuration. It is an enantiomer of a (S)-colchicine. | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O | 0 |
Haemanthidine is an alkaloid. | CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F | 0 |
17-Ethynyl-10-hydroxy-19-nortestosterone is a 3-hydroxy steroid. | CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3[C@H](C(C4)(C)C)O)O)C=O)O)C)O)O | 0 |
3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one is a steroid. It derives from a hydride of a pregnane. | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)Cl)C | 0 |
24-Nor-5beta-cholane-3alpha,7alpha,12alpha-triol is a corticosteroid hormone. | COC1=C(C=CC(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol is a steroid. | C1[C@@H]([C@]2([C@@H]3[C@@H]4[C@@H](O4)C(=O)C5=C(C=CC(=C35)C6=C2C(=C(C=C6)O)C1=O)O)O)O | 0 |
5beta-pregnane-3,20-dione is a C21-steroid that is 5beta-pregnane with oxo groups at positions 3 and 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-pregnane. | COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1 | 0 |
Beta-muramic acid is a 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose. It is functionally related to a beta-D-glucosamine. | C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C | 0 |
Amoxicilloic acid is a thiazolidinemonocarboxylic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin. It has a role as an allergen. It is a conjugate acid of an amoxicilloate. | C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C | 0 |
N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine is a N,N'-diacetylchitobiose. It is functionally related to a beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine. | CCC(=O)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)C(=O)COC(=O)C | 0 |
4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one is a 3-hydroxy steroid. It has a role as an androgen. | C[C@@H](C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)F)C(=O)O | 0 |
16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate is a corticosteroid hormone. | C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C)O | 0 |
(Ac)2-L-Lys-D-Ala-D-Ala is a peptide. | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O | 0 |
Aklavinone is an anthracycline, a member of tetracenequinones, a methyl ester and a tertiary alcohol. It has a role as an antineoplastic agent. | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=NCCCN5CCCC5)C)C | 0 |
5'-acetylphosphoadenosine is a 5'-acylphosphoadenosine. It has a role as a mouse metabolite and a human metabolite. | CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O | 0 |
Xylobiose is a glycosylxylose that is D-xylopyranose having a beta-D-xylopyranosyl residue attached at position 4 via a glycosidic bond. It has a role as a bacterial metabolite. | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N | 0 |
11beta,17beta-Dihydroxyandrost-4-en-3-one 17-propionate is a steroid ester. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)CO)C | 0 |
2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid is a member of glucuronic acids and a glycosylglucose. It is functionally related to a D-glucuronic acid. It is a conjugate acid of a 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-). | CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C | 0 |
7-(5-phospho-alpha-D-ribosyl)adenine is a purine ribonucleoside 5'-monophosphate compound having 6-aminopurine as the nucleobase. | CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C | 0 |
N-Glycolyl-mannosamine 6-phosphate is an amino sugar. | CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C | 0 |
Hopane-29-acetate is a hopanoid that is hopane substituted by an acetoxy group at position 29. It has a role as a plant metabolite. It is a hopanoid, an acetate ester and a pentacyclic triterpenoid. | CC(C)CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C | 0 |
His-Leu is a dipeptide formed from L-histidine and L-leucine residues. It has a role as a metabolite. It is a tautomer of a His-Leu zwitterion. | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)O4)C)C | 0 |
(+)-pinoresinol is an enantiomer of pinoresinol having (+)-1S,3aR,4S,6aR-configuration. It has a role as a hypoglycemic agent, a plant metabolite and a phytoestrogen. | C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O | 0 |
Marrubiin is a gamma-lactone. | CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C | 0 |
Monotropein is an iridoid monoterpenoid that is 1,4a,7,7a-tetrahydrocyclopenta[c]pyran substituted by a beta-D-glucopyranosyloxy group at position 1, a carboxylic acid group at position 4, and at position 7 by a hydroxy and hydroxymethyl groups respectively (the 1S,4aS,7R,7aS diastereomer). It has a role as a metabolite and an anti-inflammatory agent. It is a cyclopentapyran, a monocarboxylic acid, an iridoid monoterpenoid, a beta-D-glucoside and a monosaccharide derivative. | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O | 0 |
Liensinine is a member of isoquinolines. | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)C)C)C | 0 |
Nanaomycin E is an organooxygen compound and an organic heterotricyclic compound. | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O | 0 |
Gallocatechin is a catechin that is a flavan substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7 (the trans isomer). It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a flavan-3,3',4',5,5',7-hexol. | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3 | 0 |
DCTP is a 2'-deoxycytidine phosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a dCTP(3-). | C[C@]12C[C@H]3[C@H]([C@H]4C=C([C@@H]5[C@H]([C@@H]1O2)O5)C(=O)O4)C(=C)C(=O)O3 | 0 |
U69593 is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of phenylacetic acid and the secodary amino group of (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine. It has a role as a kappa-opioid receptor agonist, an anti-inflammatory agent and a diuretic. It is an oxaspiro compound, a N-alkylpyrrolidine, an organic heterobicyclic compound and a monocarboxylic acid amide. | C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O | 0 |
Fumitremorgin B is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate. It has a role as a mycotoxin. It is an organic heteropentacyclic compound and an indole alkaloid. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)CO)C | 0 |
Leucyl-leucyl-norleucine is a peptide. | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC | 0 |
S-(4-Azidophenacyl)glutathione is a peptide. | C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C | 0 |
Acetylleucyl-leucyl-norleucinal is a tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence. It has a role as a cysteine protease inhibitor. It is a tripeptide and an aldehyde. | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O | 0 |
(3S,4S,5R,10R,13R,14R,17R)-3-Hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde is a cholestanoid. | C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C)C(C)C | 0 |
Prumycin is an amino acid amide. | 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 | 0 |
Isosorbide mononitrate is a nitrate ester and a glucitol derivative. It has a role as a nitric oxide donor and a vasodilator agent. | CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C | 0 |
Calusterone is a 3-hydroxy steroid. It has a role as an androgen. | CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O | 0 |
All-cis-docosa-4,7,10,13,16,19-hexaenoic acid is a docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19. It has a role as a nutraceutical, an antineoplastic agent, a human metabolite, a Daphnia tenebrosa metabolite, a mouse metabolite and an algal metabolite. It is a docosahexaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. | CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O | 0 |
9-fluoro-11beta,17,21-trihydroxy-2alpha-methylpregn-4-ene-3,20-dione 21-acetate is a steroid ester that is pregn-4-en-21-yl acetate substituted by a fluoro group at position 9, hydroxy groups at positions 11 and 17 and oxo groups at positions 3 and 20 respectively. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane. | CNC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@@H](C[C@@H]([C@H]([C@H]2O)N(C)C(=O)CN)OC)N)N | 0 |
Urdamycinone B is an angucycline. | CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C | 0 |
17beta-Hydroxy-4,4-dimethylandrost-5-en-3-one is a 3-oxo-Delta(5)-steroid. | CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C | 0 |
24-Norcholesterol is a 3beta-hydroxy-Delta(5)-steroid. | CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCCCCCC[N+](C)(C)C)OC(=O)C | 0 |
Phe-Trp is a dipeptide formed from L-phenylalanine and L-tryptophan residues. It has a role as a metabolite. | C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O)Cl)N | 0 |
Arg-Val-Glu is an oligopeptide. | C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O | 0 |
17beta-Hydroxy-7alpha,17-dimethylandrosta-1,4-dien-3-one is a 3-hydroxy steroid. It has a role as an androgen. | CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C.Cl | 0 |
11-Hydroxyvittatine is an alkaloid. | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C | 0 |
Methyl beta-D-galactoside is a beta-D-galactopyranoside having a methyl substituent at the anomeric position. It is a beta-D-galactoside, a monosaccharide derivative and a methyl D-galactoside. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H]([C@@H]([C@]4([C@H]3CC[C@@H]4O)C)F)O | 0 |
Isoallolithocholic acid is a bile acid. | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(C4)(F)F)C)C | 0 |
3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid is an oxo-5beta-cholanic acid. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate. | CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C | 0 |
3,12-Diketocholanic acid is a bile acid. | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O | 0 |
Vulgarin is a sesquiterpenoid. | C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C | 0 |
Pancratistatin is a citraconoyl group. | CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)O)(C)C)O | 0 |
Cavinine is an alkaloid. | CC(=CCOC1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CO)C | 0 |
Carinatine is a member of phenanthridines. | C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)N | 0 |
ADP is a purine ribonucleoside 5'-diphosphate having adenine as the nucleobase. It has a role as a human metabolite and a fundamental metabolite. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of an ADP(3-) and an ADP(2-). | CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@@H]2C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC | 0 |
Uridine is a ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a fundamental metabolite and a drug metabolite. It is functionally related to a uracil. | C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)F)N)CO)O | 0 |
Uridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-monophosphate. It is a conjugate acid of a uridine 5'-monophosphate(2-). | C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC | 0 |
UDP is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an UDP(3-). | COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4 | 0 |
Adenosine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as an EC 3.1.3.11 (fructose-bisphosphatase) inhibitor, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an adenosine A1 receptor agonist, a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate base of an adenosine 5'-monophosphate(1+). It is a conjugate acid of an adenosine 5'-monophosphate(2-). | CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C | 0 |
Methicillin is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 2,6-dimethoxybenzoyl group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a methicillin(1-). | CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O | 0 |
Subsets and Splits