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5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. | It has a role as a bacterial metabolite and a human urinary metabolite. | 0 |
Rosanilin is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. | It contains a rosanilin(1+). | 0 |
Pramipexole hydrochloride anhydrous is a hydrochloride that is the anhydrous dihydrochloride salt of pramipexole. | It has a role as a dopamine agonist and an antiparkinson drug. | 0 |
It is a member of cyclopentanols, a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide. | Metconazole is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. | 0 |
3,8-dimethylundecane is an alkane that is undecane substituted by methyl groups at positions 3 and 8. | It has a role as a human metabolite. | 0 |
It is a conjugate base of a 17-O-acetylnorajmaline(1+). | 17-O-acetylnorajmaline is an indole alkaloid obtained by formal acetylation of the 17-hydroxy group of norajmaline. | 0 |
It is a tautomer of an acetimidic acid. | Acetamide is a member of the class of acetamides that results from the formal condensation of acetic acid with ammonia. | 0 |
It has a role as an antiseptic drug. | Dodeclonium is an aromatic ether that is 4-chlorophenol in which the hydroxy group is replaced by a 2-[dodecyl(dimethyl)azaniumyl]ethoxy group. | 0 |
It is a member of 1,4-naphthoquinones and a vitamin K. | It has a role as a nutraceutical, a human urinary metabolite, an angiogenesis inhibitor, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an antineoplastic agent. | 0 |
It is a carboxamidine and a non-proteinogenic L-alpha-amino acid. | L-indospicine is an alpha-amino acid that is 2,7-diaminoheptanoic acid substituted by a imino group at position 7 (the 2S stereoisomer). | 0 |
Itaconic acid is a dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group. | It has a role as a fungal metabolite and a human metabolite. | 0 |
It has a role as a surfactant. | It contains a dodecyltrimethylammonium ion. | 0 |
It is a member of indanones, a beta-diketone and an aromatic ketone. | 1,3-indandione is a member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. | 0 |
Dihydrokainic acid is a dicarboxylic acid. | It is functionally related to a kainic acid. | 0 |
It is an aminoquinoline, an aminopyrimidine, a primary amino compound, a secondary amino compound and a tertiary amino compound. | It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, a muscarinic antagonist and an apoptosis inducer. | 0 |
It has a role as a metabolite, a human metabolite and a mouse metabolite. | Hypotaurine is an aminosulfinic acid comprising ethylamine having the sulfo group at the 2-position. | 0 |
It has a role as an environmental contaminant, a xenobiotic and a herbicide. | Flufenacet is an aromatic amide that is acetamide in which the amino hydrogens have been replaced by a propan-2-yl and 4-fluorophenyl groups while the methyl hydrogen is replaced by a [5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy group. | 0 |
It is a metabolite of cyclohexene oxide and other such compounds. | Trans-cyclohexane-1,2-diol is a cyclohexane-1,2-diol with trans-configuration. | 0 |
It is a one-carbon compound and a sulfur oxoacid. | Hypothiocyanous acid is a sulfur oxoacid that is sulfenic acid in which the hydrogen attached to the sulfur has been replaced by a cyano group. | 0 |
It contains an emetine dihydrochloride. | Emetine dihydrochloride hydrate is a hydrate that is the monohydrate of the dihydrochloride salt of emetine. | 0 |
It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a mouse metabolite. | Indol-3-ylacetaldehyde is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. | 0 |
It is a conjugate acid of a trans-aconitate(3-). | It has a role as a fundamental metabolite. | 0 |
5-nitrouracil is a C-nitro compound consisting of uracil having a nitro group at the 5-position. | It is functionally related to a uracil. | 0 |
It is a conjugate acid of a deamido-NAD zwitterion. | Deamido-NAD(+) is a nicotinic acid dinucleotide. | 0 |
It is a 1-(phosphoribosyl)imidazole and an aminoimidazole. | 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole is a 1-(phosphoribosyl)imidazole that is 5-aminoimidazole in which the proton at position 1 has been replaced by a 5-phospho-beta-D-ribofuranosyl group. | 0 |
4-(trimethylammonio)butanoate is an amino-acid betaine gamma-aminobutyric acid zwitterion in which all of the hydrogens attached to the nitrogen are replaced by methyl groups. | It is functionally related to a gamma-aminobutyrate and a gamma-aminobutyric acid zwitterion. | 0 |
It is a member of dibenzofurans, an aromatic ether and a polyphenol. | 2,8-dihydroxy-3,4,7-trimethoxydibenzofuran is a member of the class of dibenzofurans that is dibenzofuran substituted by methoxy groups at positions 3, 4 and 7 and hydroxy groups at positions 2 and 8. | 0 |
Used as an indicator of hepatic function. | It has a role as a drug metabolite. | 0 |
D-lombricine is a lombricine. | It is an enantiomer of a L-lombricine. | 0 |
It is a conjugate acid of a taurolithocholic acid sulfate(2-). | Taurolithocholic acid sulfate is the steroid sulfate of taurolithocholic acid. | 0 |
It is a conjugate base of a hydrogenphosphate. | It is a phosphate ion and a trivalent inorganic anion. | 0 |
It is functionally related to an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. | Adenosine 5'-[gamma-thio]triphosphate is a nucleoside triphosphate analogue that is ATP in which one of the oxygens attached to 3-phosphate group is replaced by sulfur. | 0 |
It has a role as a bacterial metabolite and an antimicrobial agent. | It is a conjugate base of a chloroorienticin B(1+). | 0 |
It contains an ent-diltiazem(1+). | It is an enantiomer of a diltiazem hydrochloride. | 0 |
It contains an EDTA(3-). | EDTA trisodium salt is the organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA. | 0 |
It derives from a hydride of a styrene. | 1-phenylethenol is an enol. | 0 |
It is an alpha,beta-unsaturated monocarboxylic acid, a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and an enone. | It has a role as a bacterial xenobiotic metabolite. | 0 |
It is a conjugate acid of a N-acetyl-L-glutamate(1-). | It is a N-acetyl-L-amino acid and a N-acyl-L-glutamic acid. | 0 |
It has a role as an antimicrobial agent, a hepatotoxic agent, a topoisomerase IV inhibitor, a DNA synthesis inhibitor and an antibacterial drug. | Trovafloxacin is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. | 0 |
It has a role as a bacterial metabolite and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. | (S)-gabaculine is the (S)-enantiomer of gabaculine. | 0 |
Prop-2-ynal is a ynal and a terminal acetylenic compound. | It has a role as a mouse metabolite. | 0 |
It has a role as a platelet glycoprotein-IIb/IIIa receptor antagonist. | A figrinogen receptor antagonist. | 0 |
It is a member of cyclopropanes and an aliphatic alcohol. | Cyclopropanol is a cyclopropane in which a hydrogen atom is replaced by a hydroxy group. | 0 |
It is functionally related to a L-alanine and a L-arginine. | Ala-Arg is a dipeptide. | 0 |
It is functionally related to an erythrulose. | Erythrulose 1-phosphate is a ketotetrose phosphate and a secondary alpha-hydroxy ketone. | 0 |
It is an alpha-amino acid ester, a L-arginine derivative, a N-nitro compound and a methyl ester. | N(gamma)-nitro-L-arginine methyl ester is an alpha-amino acid ester that is the methyl ester of N(gamma)-nitro-L-arginine. | 0 |
1,3-bis(p-hydroxyphenyl)pentane-1,4-diene is a norlignan that is pentane-1,4-diene in which a hydrogen at position 1 and a hydrogen at position 3 are replaced by p-hydroxyphenyl groups. | It has a role as a plant metabolite. | 0 |
It is functionally related to a benzene. | It has a role as a xenobiotic metabolite. | 0 |
It is functionally related to a 5-oxo-L-proline and a L-valine. | Pyroglutamylvaline is a dipeptide obtained by formal condensation of the carboxy group of pyroglutamic acid with the amino group of valine. | 0 |
It is functionally related to a filicinic acid. | It has a role as a metabolite and an antibacterial agent. | 0 |
It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system. | It is a monohydroxypyrrolidine and an organonitrogen heterocyclic antibiotic. | 0 |
It is an enantiomer of a hygrine. | (-)-hygrine is a 1-(1-methylpyrrolidin-2-yl)acetone that has S configuration. | 0 |
Keto-D-tagatose 1,6-bisphosphate is a D-tagatose 1,6-bisphosphate. | It is functionally related to a keto-D-tagatose. | 0 |
It has a role as a fungal metabolite. | Naphthalene-1,8-diol is a member of the class of naphthalenediols that is naphthalene in which the hydrogens at positions 1 and 8 are replaced by hydroxy groups. | 0 |
N-methylhippuric acid is an N-acylglycine that is N-methylglycine in which the hydrogen of the amino group is substituted by a benzoyl group. | It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor. | 0 |
It is a benzylisoquinoline alkaloid, a member of isoquinolines and a dimethoxybenzene. | It has a role as a vasodilator agent and an antispasmodic drug. | 0 |
The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. | It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. | 0 |
It is a phthalic acid monoester and a dicarboxylic acid. | It has a role as a human urinary metabolite and a human xenobiotic metabolite. | 0 |
N-formylkynurenine is a non-proteinogenic alpha-amino acid and a non-proteinogenic amino acid derivative. | It is functionally related to a kynurenine. | 0 |
It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor. | Zalcitabine is a pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase. | 0 |
Nikethamide is a pyridinecarboxamide. | It is functionally related to a nicotinamide. | 0 |
It has a role as a metabolite. | Val-Lys is a dipeptide formed from L-valine and L-lysine residues. | 0 |
It is an enantiomer of a beta-L-fructopyranose. | Beta-D-fructopyranose is a D-fructopyranose in which the anomeric centre has beta-configuration. | 0 |
Cyanin chloride is a member of the class of anthocyanin chlorides that has cyanin cation as the cationic counterpart. | It contains a cyanin. | 0 |
It is a conjugate acid of an isoheptadecanoate. | It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. | 0 |
3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide is the bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium. | It has a role as a dye and a colorimetric reagent. | 0 |
Sym-homospermidine is a polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. | It is a triamine and a polyazaalkane. | 0 |
It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. | Triciribine is a nucleoside analogue in which the nucleobase portion is a 1,4,5,6,8-pentaazaacenaphthylene ring system substituted with an amino group at position 3, and a methyl group at position 5 and is bound to the beta-D-ribofuranosyl moiety by an N(1)-glycosidic linkage. | 0 |
It is a conjugate acid of an alpha-D-glucuronate. | Alpha-D-glucuronic acid is a D-glucopyranuronic acid in which the anomeric centre has alpha-configuration. | 0 |
It has a role as an antimetabolite and a nucleoside antibiotic. | Cordycepin is a 3'-deoxyribonucleoside and a member of adenosines. | 0 |
It is a constituent of the essential oil extracted from Angasomyrtus salina. | Alpha-campholenaldehyde is an aldehyde that is acetaldehyde in which one of the methyl hydrogens is substituted by a 2,2,3-trimethylcyclopent-3-en-1-yl group. | 0 |
It has a role as a hapten and an allergen. | Toluene 2,6-diisocyanate is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. | 0 |
It is a conjugate acid of a 3-ADP-glycerate(3-). | 3-ADP-glyceric acid is a nucleotide-aldonic acid, a monophosphoglyceric acid and a tetronic acid derivative. | 0 |
Alpha-terpineol is a terpineol that is propan-2-ol substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. | It has a role as a plant metabolite. | 0 |
3,5-diiodothyropropionic acid is a monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. | It is an organoiodine compound, an aromatic ether, a member of phenols and a monocarboxylic acid. | 0 |
It has a role as a topoisomerase IV inhibitor, an antibacterial drug and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. | Fleroxacin is a fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl and fluoro groups, respectively. | 0 |
Irinotecan hydrochloride (anhydrous) is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. | It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. | 0 |
3-oxoglycyrrhetinic acid is a pentacyclic triterpenoid. | It is a conjugate acid of a 3-oxoglycyrrhetinate. | 0 |
It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, a second generation antipsychotic, a dopaminergic antagonist, a psychotropic drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. | Risperidone is a member of the class of pyridopyrimidines that is 2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. | 0 |
Veratrylglycerol beta-guaiacyl ether is a idol that is propane-1,3-diol substituted by a 3,4-dimethoxyphenyl group at position 1 and a 2-methoxyphenoxy group at position 2 respectively. | It is a dimethoxybenzene and a diol. | 0 |
It has a role as a bacterial metabolite and a plant metabolite. | Octadecane is a straight-chain alkane carrying 18 carbon atoms. | 0 |
Alborixin is a polyether antibiotic that is isolated from cultures of a strain of Streptomyces albus. | It is a polyether antibiotic, a member of oxolanes, a cyclic hemiketal and a monocarboxylic acid. | 0 |
It is functionally related to a phloroglucinol. | 2,4,6-trihydroxybenzaldehyde is a carboxylic ester. | 0 |
(-)-trans-carveol is a carveol. | It has a role as a human metabolite. | 0 |
Coumarin 120 is a member of 7-aminocoumarins. | It has a role as a fluorochrome. | 0 |
It is a member of cyclohexenones, an enone and an enol. | It is a tautomer of a 3D-3,5/4-trihydroxycyclohexane-1,2-dione. | 0 |
N-acetyl-L-tyrosine is an N-acetyltyrosine in which the chiral centre has L configuration. | It is a conjugate acid of a N-acetyl-L-tyrosinate. | 0 |
It has a role as a peripheral nervous system drug. | O-propanoyl-L-carnitine is an optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (R)-configuration at the 3-position. | 0 |
It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. | It is a quaternary ammonium ion, a carboxylic ester and an organic cation. | 0 |
Fenoprop is a monocarboxylic acid. | It has a role as a phenoxy herbicide. | 0 |
It is a glycine derivative, an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. | It is a conjugate acid of an iminodiacetate. | 0 |
20,22-dihydrodigoxigenin is a hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. | It is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. | 0 |
It has a role as a fluorochrome. | POPOP is a member of 1,3-oxazoles. | 0 |
Cortisol is a 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. | It increases blood pressure and blood sugar, and reduces immune responses. | 0 |
It is a conjugate base of a zofenopril. | Zofenopril(1-) is a monocarboxylic acid anion that is the conjugate base of zofenopril, obtained by deprotonation of the carboxy group. | 0 |
It is functionally related to a dapsone. | Acedapsone is a sulfone that is dapsone in which both of the amino groups been acetylation. | 0 |
Ethylbenzene is an alkylbenzene carrying an ethyl substituent. | It is a constituent of coal tar and petroleum. | 0 |
It is a conjugate acid of a 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion. | 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine is an ammonium ion that is a derivative of L-histidine having a 3-carboxy-3-(methylammonio)propyl group at the 2-position on the imidazole ring. | 0 |
It is a 2-oxo monocarboxylic acid and a thiol. | It is functionally related to a pyruvic acid. | 0 |
(1S,2R)-bitertanol is a 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1S,2R)-diastereomer of bitertanol. | It is an enantiomer of a (1R,2S)-bitertanol. | 0 |
Subsets and Splits