sent1
stringlengths 9
420
| sent2
stringlengths 13
433
| labels
int64 0
1
|
|---|---|---|
It has a role as a metabolite.
|
It is a prostanoid, a cyclic ketone, a diketone, a secondary alcohol and an oxo dicarboxylic acid.
| 0 |
It is used for the treatment of hypertension and heart failure.
|
Cilazapril monohydrate is a hydrate that is the monohydrate of cilazapril.
| 0 |
It is a conjugate acid of a 1,6-dihydroxycyclohexa-2,4-dienecarboxylate.
|
1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid is a cyclohexadienecarboxylic acid.
| 0 |
It has a role as a member of food packaging gas and a food propellant.
|
It is a conjugate base of a diazynium.
| 0 |
It has a role as an antibacterial agent, an anti-inflammatory agent, a human metabolite, a volatile oil component, a plant metabolite and an algal metabolite.
|
It is a straight-chain saturated fatty acid and a medium-chain fatty acid.
| 0 |
It is a conjugate acid of a p-azobenzenesulfonate.
|
It is an arenesulfonic acid and a member of azobenzenes.
| 0 |
It is a tautomer of a N(2)-acetyl-L-ornithine zwitterion.
|
It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
| 0 |
It is functionally related to a fluorescein (lactone form).
|
Bromoeosin is an organobromine compound.
| 0 |
It is a conjugate base of a peroxysulfate(1-).
|
Peroxysulfate(2-) is a sulfur oxoanion and a sulfur oxide.
| 0 |
It is a valine derivative and a N-methyl-amino acid.
|
N-methylvaline is an N-methylamino acid that is the N-methyl derivative of valine.
| 0 |
The major species at pH 7.3.
|
It is a conjugate base of a meclofenamic acid.
| 0 |
It has a role as a plant metabolite.
|
Atisine is a organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora.
| 0 |
N-(2,4-dinitrophenyl)-L-serine is the L-stereoisomer of N-(2,4-dinitrophenyl)serine, an L-serine derivative having a 2,4-dinitrophenyl) substituent on nitrogen.
|
It contains a hydroxymethyl group.
| 0 |
It is a conjugate base of a propionic acid.
|
It has a role as a human metabolite.
| 0 |
2-hydroxy-2-methylpropanal is a hydroxyaldehyde that is isobutyraldehyde carrying a single hydroxy substituent at position 2.
|
It derives from a hydride of an isobutane.
| 0 |
2,6-dichlorobenzoquinone is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 6 have been replaced by chlorines.
|
A highly toxic and carcinogenic disinfection by-product found in drinking water.
| 0 |
Asperlicin is an organic heterotetracyclic compound and a member of asperlicins.
|
It has a role as an Aspergillus metabolite.
| 0 |
Triacontan-1-ol is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group.
|
It is a fatty alcohol 30:0 and an ultra-long-chain primary fatty alcohol.
| 0 |
It is a beta-D-galactoside, a monosaccharide derivative, a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a flavanone glycoside and a member of 4'-hydroxyflavanones.
|
It is functionally related to a fustin.
| 0 |
It has a role as a mouse metabolite.
|
Cyclopropylamine is a primary aliphatic amine that consists of cyclopropane bearing a single amino substituent.
| 0 |
It is a conjugate acid of a 2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-).
|
2-(alpha-D-mannosyl)-3-phosphoglyceric acid is a is a monophosphoglyceric acid having the phosphate group at the 3-position as well as an alpha-D-mannosyl residue attached at the 2-position.
| 0 |
Quinoxalin-2-ol is a hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2.
|
It derives from a hydride of a quinoxaline.
| 0 |
It has a role as a Daphnia magna metabolite.
|
It is a conjugate base of a phenylalaninium.
| 0 |
It is a non-proteinogenic alpha-amino acid and a tryptophan derivative.
|
5-methyltryptophan is a tryptophan derivative that is tryptophan substituted by a methyl group at position 5 of the indole ring.
| 0 |
It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a drug metabolite and an antineoplastic agent.
|
It is the active metabolite of irinotecan and is ~1000 times more active than irinotecan itself.
| 0 |
It has a role as a mouse metabolite and a rat metabolite.
|
It is functionally related to a HBOA.
| 0 |
2-hydroxydodecanoic acid is a monohydroxy fatty acid with a lauric acid core substituted at position 2 by a hydroxy group, which confers chirality; a component of cellular lipids in Pseudomonas strains.
|
It is a conjugate acid of a 2-hydroxydodecanoate.
| 0 |
It is a tautomer of a 2H-chromene.
|
4H-chromene is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3.
| 0 |
5-oxotetrahydrofuran-2-carboxylic acid is a gamma-lactone resulting from the formal intramolecular condensation of the alcoholic hydroxy group of 2-hydroxyglutaric acid with the carboxy group at position 5.
|
It is a gamma-lactone and a monocarboxylic acid.
| 0 |
The chloride salt is the histological dye 'azure B'.
|
3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by dimethylamino and amino groups at positions 3 and 7 respectively.
| 0 |
It is a conjugate acid of a 3-(2,3-dihydroxyphenyl)propanoate.
|
3-(2,3-dihydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline.
| 0 |
It is a dicarboximide, a pyrrolidinone and an organobromine compound.
|
It has a role as a reagent.
| 0 |
It has a role as a metabolite.
|
R-(-)-3-hydroxynornuciferine is an aporphine alkaloid.
| 0 |
(RS)-norcoclaurine is a norcoclaurine.
|
It is a conjugate base of a (RS)-norcoclaurinium.
| 0 |
It is a N-glycosyl compound, a carbamate ester, a member of guanidines, a lactam and a carboxamide.
|
It has a role as a metabolite.
| 0 |
It is functionally related to a gallic acid and a beta-D-glucose.
|
It is a gallate ester and a galloyl beta-D-glucose.
| 0 |
Dodecamethylpentasiloxane is an organosiloxane that is pentasiloxane in which all the hydrogens have been replaced by methyl groups.
|
It has a role as a human metabolite.
| 0 |
It is a member of isochromanes, a member of phenols and a delta-lactone.
|
It has a role as an antifungal agent, a fungal metabolite, a plant metabolite, an animal metabolite and an antimicrobial agent.
| 0 |
It is functionally related to an indometacin.
|
Oxametacin is a hydroxamic acid obtained by formal condensation of the carboxy group of indometacin with the amino group of hydroxylamine.
| 0 |
It is a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a 3-hydroxy steroid.
|
It has a role as an estrogen receptor agonist, a human urinary metabolite and an estrogen.
| 0 |
Parabanic acid is an imidazolidinone that is imidazolidine which is substituted by oxo groups at positions 2, 4 and 5.
|
It has a role as a human metabolite.
| 0 |
It is functionally related to an ethanol.
|
It has a role as a plant metabolite.
| 0 |
Bepotastine besylate is an organosulfonate salt obtained by combining equimolar amounts of bepotastine and benzenesulfonic acid.
|
A topical, selective and non-sedating histamine (H1) receptor antagonist used for treatment of itching associated with allergic conjunctivitis.
| 0 |
It is an enantiomer of a D-threonine.
|
It is a conjugate base of a L-threoninium.
| 0 |
It is a nitrile and a member of indoles.
|
It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite.
| 0 |
It is a conjugate base of a thiamine(1+) triphosphate.
|
It is a vitamin B1, an ammonium betaine and a thiamine phosphate.
| 0 |
Pimozide is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-fluorophenyl)butyl group.
|
It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist.
| 0 |
Mercury(2+) is a divalent metal cation, a monoatomic dication and a mercury cation.
|
It has a role as an Escherichia coli metabolite.
| 0 |
It derives from a hydride of a bornane.
|
Bornane-2,6-dione is a diketone that is bornane bearing two oxo substituents at positions 2 and 6.
| 0 |
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is a 3-hydroxy steroid.
|
It has a role as an androgen.
| 0 |
It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent.
|
Clenbuterol is a substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group.
| 0 |
It is an imidazopyrazine, a polyphenol and a peroxol.
|
It has a role as a member of oxidized luciferins and a marine metabolite.
| 0 |
It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols.
|
It has a role as an estrogen, a human metabolite and a rat metabolite.
| 0 |
It has a role as a STAT3 inhibitor.
|
S3I-201 is an amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid.
| 0 |
It is a conjugate base of a (S)-verapamil(1+).
|
(S)-verapamil is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has S configuration.
| 0 |
4-nitrotoluene-2-sulfonic acid is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4.
|
It is an arenesulfonic acid and a C-nitro compound.
| 0 |
It contains a (S)-duloxetine.
|
(S)-duloxetine hydrochloride is a duloxetine hydrochloride in which the duloxetine moiety has S configuration.
| 0 |
Propachlor OXA is a monocarboxylic acid that is oxoacetic acid substituted by a phenyl(propan-2-yl)amino group at position 2.
|
It is an anilide and a monocarboxylic acid.
| 0 |
It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde.
|
Dotriacontanal is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of dotriacontan-1-ol.
| 0 |
It is a thymidine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate.
|
It is a conjugate acid of a thymidine 3'-monophosphate(2-).
| 0 |
It has a role as an antidepressant, a serotonergic antagonist, a serotonin uptake inhibitor, an alpha-adrenergic antagonist and an analgesic.
|
Nefazodone is a N-arylpiperazine, a N-alkylpiperazine, a member of triazoles, a member of monochlorobenzenes and an aromatic ether.
| 0 |
It is also used to reduce non-fatal cardiac events in patients with heart failure.
|
Betaxolol is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl.
| 0 |
It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate.
|
It has a role as a human metabolite and a fundamental metabolite.
| 0 |
Dibenzofuran is a mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions.
|
It is a member of dibenzofurans, a polycyclic heteroarene and a mancude organic heterotricyclic parent.
| 0 |
1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole is a member of the class of imidazoles that carries a 2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl group at position 1.
|
It is a member of imidazoles, a dichlorobenzene, an ether and an aryl sulfide.
| 0 |
It has a role as a metabolite.
|
Pro-Pro-Pro is a tripeptide composed of three L-proline units joined by peptide linkages.
| 0 |
3-phenyllactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group.
|
It is a conjugate acid of a 3-phenyllactate.
| 0 |
It is a purine ribonucleoside and a thiopurine.
|
6-methylthioinosine is a thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group.
| 0 |
It has a role as a metabolite.
|
Uvaol is a triterpenoid.
| 0 |
17beta-estradiol 17-glucosiduronate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 17beta-estradiol 17-glucosiduronic acid.
|
It is a conjugate base of a 17beta-estradiol 17-glucosiduronic acid.
| 0 |
AS-186a is a dibenzodioxocine that is 5H,7H-dibenzo[b,g][1,5]dioxocin-5-one substituted by a hydroxy group at position 11, a (1S)-1-hydroxy-3-methylbutyl group at position 3 and a methoxy and a methyl group at positions 4 and 9 respectively.
|
It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite.
| 0 |
It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an apoptosis inducer and an antineoplastic agent.
|
It is functionally related to a suberic acid, a hydroxylamine and an aniline.
| 0 |
It is functionally related to a megestrol.
|
Also used for birth control and for the treatment of breast cancer.
| 0 |
Oxmetidine is a 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group.
|
It has a role as an anti-ulcer drug and a H2-receptor antagonist.
| 0 |
It has a role as an alkylating agent.
|
Mechlorethamine is a nitrogen mustard and an organochlorine compound.
| 0 |
It has a role as an epitope and a mouse metabolite.
|
Beta-D-galactose is a D-galactopyranose having beta-configuration at the anomeric centre.
| 0 |
It is a secondary alcohol and a pentanol.
|
Pentan-3-ol is a secondary alcohol that is pentane substituted by a hydroxy group at position 3.
| 0 |
It has a role as an antibacterial drug.
|
It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms.
| 0 |
It has a role as an antineoplastic agent.
|
Bexarotene is a retinoid, a member of benzoic acids and a member of naphthalenes.
| 0 |
It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone.
|
It is functionally related to a testosterone.
| 0 |
It has a role as a human urinary metabolite, a reactive oxygen species generator, a mammalian metabolite and a rat metabolite.
|
Cystathionine ketimine is a 1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid that has R-configuration.
| 0 |
It has a role as a plant metabolite, a fungal metabolite, a human metabolite and a mouse metabolite.
|
It is a conjugate acid of a 4-hydroxyphenylacetate.
| 0 |
It is an enantiomer of a D-tryptophan.
|
It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tryptophan and a L-alpha-amino acid.
| 0 |
An anti-inflammatory drug used for the treatment of idiopathic pulmonary fibrosis.
|
Pirfenidone is a pyridone that is 2-pyridone substituted at positions 1 and 5 by phenyl and methyl groups respectively.
| 0 |
It has a role as a surfactant.
|
4-undecylbenzenesulfonic acid is an arenesulfonic acid that is benzenesulfonic acid substituted by an undecyl group at position 4.
| 0 |
It derives from a hydride of a 5alpha-cholestane.
|
5alpha-cholestan-3-one is a 3-oxo-5alpha- steroid that is 5alpha-cholestane substituted by an oxo group at position 3.
| 0 |
4-acetoxybenzyl alcohol is an aromatic primary alcohol that is benzyl alcohol in which the hydrogen at position 4 is substituted by an acetyloxy group.
|
It is functionally related to a benzyl alcohol.
| 0 |
Iminoctadine is a member of the class of guanidines that is dioctylamine in which a hydrogen from each of the terminal methyl groups is replaced by a guanidino group.
|
It is a member of guanidines, a secondary amino compound and an aliphatic nitrogen antifungal agent.
| 0 |
4-acetamidotoluene is a member of the class of toluenes that is 4-aminotoluene in which one of the hydrogens attached to the amino group has been replaced by an acetyl group.
|
It is functionally related to a p-toluidine.
| 0 |
It has a role as a human metabolite.
|
D-galactono-1,4-lactone is a galactonolactone derived from D-galactonic acid.
| 0 |
It has a role as an androgen.
|
Androst-4,6-diene-3,17-dione is a 3-hydroxy steroid.
| 0 |
It has a role as a flavouring agent, a human urinary metabolite, a plant metabolite, a fungal metabolite and a mouse metabolite.
|
2-ethyl-5-methylfuran is a member of the class of furans that is furan in which the hydrogens at positions 2 and 5 are replaced by ethyl and methyl groups, respectively.
| 0 |
It is an adrenergic antagonist used to treat high blood pressure.
|
It contains a (R,R)-labetalol, a (S,S)-labetalol, a (R,S)-labetolol and a (S,R)-labetolol.
| 0 |
It is a member of indolones, an olefinic compound, an enone, an arenesulfonic acid and a ring assembly.
|
It has a role as a food colouring and a histological dye.
| 0 |
It has a role as a phenoxy herbicide.
|
Disul is an aromatic ether.
| 0 |
Prenyl diphosphate is a prenol phosphate that is a phosphoantigen comprising the O-pyrophosphate of prenol.
|
It has a role as an epitope, a phosphoantigen, an Escherichia coli metabolite and a mouse metabolite.
| 0 |
Glycerol 1,2-cyclic phosphate is the 1,2-cyclic phosphate derived from glycerol.
|
It is functionally related to a glycerol.
| 0 |
It is functionally related to an aniline and a glycerol.
|
PAP is a glycol that is a derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group.
| 0 |
It is a member of triazoles and a nitrile.
|
Anastrozole is a 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position.
| 0 |
It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic.
|
Alminoprofen is a substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group.
| 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.