ChemTEB Pair Classification Datasets
Collection
Chemical Pair Classification Datasets for Evaluating Text Embedding Models
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Biebrich scarlet (acid form) is an arenesulfonic acid that is m-[(4-sulfophenyl)diazenyl]benzene-1-sulfonic acid carrying a (2-hydroxynaphthalen-1-yl)diazenyl substituent at position 2. | It is a conjugate acid of a Biebrich scarlet(2-). | 0 |
It has a role as a human metabolite. | It is functionally related to an octadecanoic acid. | 0 |
It is a 2-oxo monocarboxylic acid and an aldehydic acid. | Glyoxylic acid is a 2-oxo monocarboxylic acid that is acetic acid bearing an oxo group at the alpha carbon atom. | 0 |
It has a role as an EC 1.2.3.1 (aldehyde oxidase) inhibitor, a plant metabolite, an antidiarrhoeal drug, an antifungal agent, a HIV protease inhibitor and an animal metabolite. | Isovanillin is a member of the class of benzaldehydes that is 4-methoxybenzaldehyde substituted by a hydroxy group at position 3. | 0 |
5-iodo-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-iodouracil as the nucleobase; used as an antiviral agent. | It has a role as an antiviral drug and a DNA synthesis inhibitor. | 0 |
(-)-(11S,2'R)-erythro-mefloquine is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. | It is an enantiomer of a (+)-(11R,2'S)-erythro-mefloquine. | 0 |
It is functionally related to a (2S)-flavanone. | Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. | 0 |
P-hydroxyhippuric acid is an N-acylglycine that is the 4-hydroxy derivative of hippuric acid. | It is a conjugate acid of a p-hydroxyhippurate. | 0 |
Orotidine 5'-phosphate is a pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. | It is a conjugate acid of an orotidine 5'-phosphate(3-). | 0 |
2,3-dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 7 and 4' and a hydroxy group at position 6. | It is functionally related to a flavanone. | 0 |
It is an aromatic annulene, a volatile organic compound and a member of benzenes. | Benzene is a carcinogen that also damages bone marrow and the central nervous system. | 0 |
Hypoiodous acid is an iodine oxoacid. | It is a conjugate acid of a hypoiodite. | 0 |
It is functionally related to a hexadecan-1-ol. | It is used as a thickener and emollient in cosmetics. | 0 |
It contains a ciprofloxacin. | It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. | 0 |
2-benzothiophene is a benzothiophene in which the benzene ring is fused to the thiophene ring across positions 3 and 4. | It is a benzothiophene and a member of 2-benzothiophenes. | 0 |
3-phenylpropyl acetate is the acetate ester of 3-phenylpropan-1-ol. | It is a member of benzenes and an acetate ester. | 0 |
20-hydroxypregn-4-en-3-one is a C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and a hydroxy group at position 20. | It is a C21-steroid, a 3-oxo-Delta(4) steroid and a 20-hydroxy steroid. | 0 |
It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. | Rabeprazole is a member of benzimidazoles, a sulfoxide and a member of pyridines. | 0 |
It has a role as a surfactant. | Triethanolamine hydrochloride is a hydrochloride obtained by combining triethanolamine with one equivalent of hydrogen chloride. | 0 |
It is functionally related to a beta-amino acid. | Pantothenamide is an organonitrogen compound and an organooxygen compound. | 0 |
It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. | It is an anilide, a piperidinecarboxylate ester, a monocarboxylic acid amide and an alpha-amino acid ester. | 0 |
Scopolin is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. | It is functionally related to a scopoletin. | 0 |
It has a role as a mouse metabolite. | Beta-D-fructofuranose 6-phosphate is a D-fructofuranose 6-phosphate with a beta-configuration at the anomeric position. | 0 |
(+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol is a member of naphthols. | It is a conjugate base of a (+-)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol(1+). | 0 |
It has a role as a metabolite. | It is functionally related to an isobutanol. | 0 |
It is a conjugate acid of a 9-oxononanoate. | It is functionally related to a nonanoic acid. | 0 |
It is an aromatic amine, a secondary amino compound and a bridged diphenyl fungicide. | It has a role as a carotogenesis inhibitor, an antioxidant, an EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor, an antifungal agrochemical, a ferroptosis inhibitor and a radical scavenger. | 0 |
A3'p5'A3'p5'A is an oligonucleotide comprised of three adenosine components connected by (3'->5')-phosphodiester linkages. | It contains a 5'-adenylyl group. | 0 |
It has a role as an anticoronaviral agent. | 5-Methoxyisatin is a member of indoles. | 0 |
It is an inhibitor of Hepatitis C virus E2 protein that exhibits inhibitory activity against hepatitis C virus infections. | It has a role as an antiviral agent. | 0 |
Calcium bis(dihydrogenphosphate) is a calcium phosphate. | It has a role as a fertilizer. | 0 |
It is a monohydroxyquinoline and a quinoline N-oxide. | It is a conjugate acid of an 8-hydroxyquinoline N-oxide(1-). | 0 |
It is a conjugate acid of a 2-hydroxyhexacosanoate. | It is a 2-hydroxy fatty acid and a very long-chain fatty acid. | 0 |
It is functionally related to a uridine 5'-monophosphate. | 5,6-dihydrouridine 5'-monophosphate is a uridine 5'-phosphate that is the 5,6-dihydro derivative of uridine 5'-monophosphate. | 0 |
3,4-dihydroxyphthalic acid is a hydroxybenzoic acid. | It is a conjugate acid of a 3,4-dihydroxyphthalate(2-). | 0 |
It has a role as a mouse metabolite. | 1-naphthaldehyde is a naphthaldehyde with a formyl group at position 1. | 0 |
It is functionally related to an octadecanoic acid. | It is a phosphatidylcholine 32:0 and a tetradecanoate ester. | 0 |
L-cysteine 2-naphthylamide is an L-cysteine derivative that is the amide obtained by formal condensation of the carboxy group of L-cysteine with the amino group of 2-naphthylamine. | It has a role as a chromogenic compound and a human xenobiotic metabolite. | 0 |
It is a primary alcohol and a glycol ether. | It has a role as a protic solvent. | 0 |
It has a role as a metabolite. | It is a conjugate base of a N-methyltryptaminium. | 0 |
Tryptophol is an indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. | It has a role as a Saccharomyces cerevisiae metabolite, an auxin and a plant metabolite. | 0 |
It is functionally related to a cytosine. | Cytidine is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. | 0 |
Rhodamine 110 is an organic chloride salt and a xanthene dye. | It has a role as a fluorochrome. | 0 |
It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. | It is functionally related to a methylcarbamic acid and a 3,4-xylenol. | 0 |
Methylguanidine is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a methyl group. | It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a uremic toxin. | 0 |
2-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. | It is a conjugate acid of a 2-oxoadipate(2-). | 0 |
Fast green FCF(1+) is an iminium ion that is the free acid form of Fast green FCF. | It is a conjugate acid of a Fast green FCF(2-). | 0 |
It is a biphenylyltetrazole and an azaspiro compound. | It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an environmental contaminant and a xenobiotic. | 0 |
It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a C18-steroid and an anabolic androgenic steroid. | It is a synthetic anabolic steroid used for muscle growth in livestock. | 0 |
It is a glutamic acid derivative and a hydroxamic acid. | Glutamine hydroxamate is a hydroxamic acid that is L-glutamine hydroxylated at N-5. | 0 |
It has a role as a geroprotector. | Dichloroacetate is a monocarboxylic acid anion that is the conjugate base of dichloroacetic acid. | 0 |
3,4-xylenol is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. | It derives from a hydride of an o-xylene. | 0 |
It is a member of cyclobutanes and a member of benzenes. | 1,2-diphenylcyclobutane is a member of the class of cyclobutanes that is cyclobutane in which a hydrogen at positions 1 and 2 is replaced by a phenyl group. | 0 |
It is a conjugate acid of a glycolate. | Glycolic acid is a 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated. | 0 |
It is a metal sulfate and a zinc molecular entity. | It has a role as a fertilizer. | 0 |
D-altritol is a hexitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of altritol. | It is an enantiomer of a L-altritol. | 0 |
It is a conjugate base of a p-toluic acid. | P-toluate is a toluate that is the conjugate base of p-toluic acid, obtained by deprotonation of the carboxy group. | 0 |
Cholest-4-en-3-one is a cholestanoid that is cholest-4-ene substituted by an oxo group at position 3. | It has a role as a human metabolite and a plant metabolite. | 0 |
It is a 2-hydroxy fatty acid and a long-chain fatty acid. | It has a role as a metabolite. | 0 |
7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid and a 3-oxo-5beta-steroid. | It has a role as a bile acid metabolite. | 0 |
Anthracene-9,10-dinitrile is an anthracenedinitrile carrying cyano groups at positions 9 and 10. | It is an acene-9,10-dinitrile and an anthracenedinitrile. | 0 |
It is a member of pyrrolidines, a C-nitro compound, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. | N-(2,4-dinitrophenyl)-L-proline is the L-stereoisomer of N-(2,4-dinitrophenyl)proline, a proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. | 0 |
It is a conjugate acid of an atorvastatin(1-). | Atorvastatin is a dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. | 0 |
It has a role as a calcium channel blocker, an anti-arrhythmia drug and a vasodilator agent. | It is an aromatic ether, a nitrile and a tertiary amino compound. | 0 |
It has a role as a human xenobiotic metabolite. | It is functionally related to an acetaldehyde. | 0 |
It is a dichlorobenzene, a member of phenylureas and an a 1-methyl-3-phenylurea. | It is a metabolite of diuron. | 0 |
It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. | 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate is a N-acetyl-D-glucosamine 1-phosphate that is 2-deoxy-D-glucopyranose 1-(dihydrogen phosphate) substituted by an acetamido group at position 2. | 0 |
It is a member of phenols, a monocarboxylic acid and a member of thiazolidines. | The enantiomeric compounds, enant-pyochelin, are produced by Pseudomonas fluorescens. | 0 |
It is functionally related to an isoamylol. | 3-methylbutyl dodecanoate is a fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. | 0 |
Thioglycolic acid is a sulfur-containing carboxylic acid. | It is a conjugate acid of a thioglycolate(1-). | 0 |
Belladine is a phenethylamine alkaloid that is N-methyl-4-methoxyphenylethylamine carrying an additional N-(3,4-dimethoxybenzyl) substituent. | It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. | 0 |
It is the major metabolic breakdown product of cholesterol in the brain. | It has a role as a mouse metabolite, a biomarker and a human blood serum metabolite. | 0 |
Quinomethionate is a dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. | It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU. | 0 |
It is a pyrimidone and a primary alcohol. | 6-(3-hydroxypropyl)thymine is a pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 3-hydroxypropyl group. | 0 |
It has a role as a muscarinic agonist, a bronchoconstrictor agent, an epitope, a cholinergic agonist and a vasodilator agent. | It is a quaternary ammonium ion and an acetate ester. | 0 |
It is functionally related to an acetone. | Hydroxyacetone is a propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. | 0 |
Zinc(2+) is a divalent metal cation, a zinc cation and a monoatomic dication. | It has a role as a human metabolite and a cofactor. | 0 |
3-(uracil-1-yl)-L-alanine is the 3-(uracil-1-yl) derivative of L-alanine. | It is a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. | 0 |
Diclofenac is a monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. | It is a secondary amino compound, an amino acid, a dichlorobenzene, an aromatic amine and a monocarboxylic acid. | 0 |
Cycloartane is a triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions. | It derives from a hydride of a lanostane. | 0 |
It is functionally related to a valeric acid and a 2-phenylethanol. | 2-phenylethyl pentanoate is a fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid. | 0 |
6-carboxyfluorescein is a monocarboxylic acid. | It is functionally related to a fluorescein (lactone form). | 0 |
It is a conjugate acid of a N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate. | N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine is a tripeptoid arising from cleavage of both rings of a penicillin derivative. | 0 |
7,8-didemethyl-8-hydroxy-5-deazariboflavin is riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively. | It has a role as a prosthetic group. | 0 |
1,4-cineole is an oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. | It is a cineole and an oxabicycloalkane. | 0 |
(1S,2S,5S)-2-(4-glutaridylbenzyl)-5-phenylcyclohexan-1-ol is a gamma-aminobutyric acid (GABA)-based hapten where a 4-substituted benzoyl group is attached to nitrogen. | It has a role as a hapten. | 0 |
It is a tautomer of a 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion. | It has a role as a Saccharomyces cerevisiae metabolite. | 0 |
It has a role as a NMDA receptor antagonist. | It is functionally related to a phosphonic acid and a 2-aminopentanoic acid. | 0 |
1-fluoro-2,4-dinitrobenzene is the organofluorine compound that is benzene with a fluoro substituent at the 1-position and two nitro substituents in the 2- and 4-positions. | It is a C-nitro compound and an organofluorine compound. | 0 |
It has a role as a plant metabolite. | 1,2-campholide is a delta-lactone that is 2-oxabicyclo[3.2.1]octan-3-one substituted by methyl groups at positions 1, 8 and 8 respectively. | 0 |
17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is a 3-hydroxy steroid. | It has a role as an androgen. | 0 |
It has a role as an astringent. | It is a conjugate acid of an iodate. | 0 |
Coprine is a non-proteinogenic L-alpha-amino acid that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-hydroxycyclopropyl group. | It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, a metabolite and a mycotoxin. | 0 |
Enprofylline is xanthine bearing a propyl substituent at position 3. | A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy. | 0 |
It is a primary alcohol and a member of oxolanes. | Tetrahydrofurfuryl alcohol is a primary alcohol that is methanol in which one of the hydrogens of the methyl group has been replaced by a tetrahydrofuran-2-yl group. | 0 |
It has a role as an anti-inflammatory agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. | (+)-alpha-viniferin is a nine-membered macrocycle that incorporates three 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuranyl moieties as part of the cyclic skeleton. | 0 |
It is a conjugate acid of a hydrogenphosphate. | It is a monovalent inorganic anion and a phosphate ion. | 0 |
It is a tetrapeptide and a peptidyl amide. | It has a role as an anxiogenic and a human metabolite. | 0 |
L-cystine is the L-enantiomer of the sulfur-containing amino acid cystine. | It has a role as a flour treatment agent, a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and an EC 1.2.1.11 (aspartate-semialdehyde dehydrogenase) inhibitor. | 0 |
It is a conjugate acid of a permanganate. | Permanganic acid is a manganese oxoacid. | 0 |
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PubChem AI Paraphrased Sentence Pair Classification
This dataset consists of sentence pairs, with labels indicating their relationship: a positive label (1) means that one sentence is an AI-generated paraphrase of the other, while a negative label (0) indicates that the two sentences are distinct and unrelated. The paraphrases are created using the anthropic.claude-3-5-sonnet-20240620-v1:0 model on AWS Bedrock. The dataset is built from entity descriptions sourced from PubChem (ChEBI source).
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