ChemTEB Pair Classification Datasets
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Chemical Pair Classification Datasets for Evaluating Text Embedding Models
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Octyl hydrogen sulfate is an alkyl sulfate that is the sulfuric ester of octan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is functionally related to an octan-1-ol. It is a conjugate acid of a n-octyl sulfate. | CCCCCCCCOS(=O)(=O)O | 1 |
Assoanine is a member of phenanthridines. | COC1=C(C=C2C(=C1)CN3CCC4=C3C2=CC=C4)OC | 1 |
1-methyl-3-propyl-7H-xanthine is an oxopurine that is 1-methyl-7H-xanthine in which the hydrogen attached to the nitrogen at position 3 has been replaced by a propyl group. It has a role as a bronchodilator agent. It is functionally related to a 1-methyl-7H-xanthine and an enprofylline. | CCCN1C2=C(C(=O)N(C1=O)C)NC=N2 | 1 |
Alpha-methyltryptamine is a tryptamine derivative having a methyl substituent at the alpha-position. | CC(CC1=CNC2=CC=CC=C21)N | 1 |
10-Undecenyl acetate is a carboxylic ester. | CC(=O)OCCCCCCCCCC=C | 1 |
5-Methylchrysene is a carbopolycyclic compound. | CC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3 | 1 |
4-(2-aminopropyl)phenol is a member of amphetamines. | CC(CC1=CC=C(C=C1)O)N | 1 |
Bendazol is a member of benzimidazoles. | C1=CC=C(C=C1)CC2=NC3=CC=CC=C3N2 | 1 |
Barban is a carbamate ester that is 4-chlorobut-2-yn-1-yl ester of N-(3-chlorophenyl)carbamic acid. A herbicide, it is no longer approved for use within the European Community. It has a role as a herbicide. It is a carbamate ester, an acetylenic compound and a member of monochlorobenzenes. | C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl | 1 |
6-methoxy-2-benzoxazolinone is a 2-benzoxazolinone that is substituted by a methoxy group at position 6. It has a role as a plant metabolite, a muscle relaxant, an anticonvulsant, an antibacterial agent and an antifungal agent. It is a benzoxazole and an aromatic ether. It is functionally related to a 2-benzoxazolinone. | COC1=CC2=C(C=C1)NC(=O)O2 | 1 |
3,4-Dimethoxy-1,2-benzenedicarboxylic acid is a methoxybenzoic acid. | COC1=C(C(=C(C=C1)C(=O)O)C(=O)O)OC | 1 |
P-Lactophenetide is an anilide. | CCOC1=CC=C(C=C1)NC(=O)C(C)O | 1 |
Dimethyl terephthalate is a diester resulting from the formal condensation of the carboxy groups of terephthalic acid with methanol. It is a primary ingredient widely used in the manufacture of polyesters and industrial plastics. It is a methyl ester, a diester and a phthalate ester. It is functionally related to a terephthalic acid. | COC(=O)C1=CC=C(C=C1)C(=O)OC | 1 |
1,2-docosanediol is a glycol that is docosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a docosane. | CCCCCCCCCCCCCCCCCCCCC(CO)O | 1 |
Rhodinyl isobutyrate is a carboxylic ester. | CC(C)C(=O)OCCC(C)CCCC(=C)C | 1 |
3,4,5-Trimethoxyphenyl acetate is a member of phenols and a benzoate ester. | CC(=O)OC1=CC(=C(C(=C1)OC)OC)OC | 1 |
Diisopropyl sulfate is a sulfuric ester. | CC(C)OS(=O)(=O)OC(C)C | 1 |
Isocarbophos is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an avicide. It is functionally related to an isopropyl salicylate. | CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC | 1 |
Clorotepine is a dibenzothiepine. | CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl | 1 |
2-tetradecanoylglycerol is a 2-monoglyceride where the acyl group is tetradecanoyl (myristoyl). It is a 2-monoglyceride, a monoacylglycerol 14:0 and a tetradecanoate ester. | CCCCCCCCCCCCCC(=O)OC(CO)CO | 1 |
Pyrogallol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite. It is a phenolic donor and a benzenetriol. | C1=CC(=C(C(=C1)O)O)O | 1 |
Panaquinquecol 5 is an epoxide. | C=CCCCCCC1C(O1)CC#CC#C | 1 |
Benzamidine is a carboxamidine that is benzene carrying an amidino group. It has a role as a serine protease inhibitor. It is a member of benzenes and a carboxamidine. It is functionally related to a benzoic acid. It is a conjugate base of a benzamidine(1+). | C1=CC=C(C=C1)C(=N)N | 1 |
10-methylphenothiazine is a member of phenothiazines. | CN1C2=CC=CC=C2SC3=CC=CC=C31 | 1 |
N-hydroxy-2-phenylacetamide is a member of acetamides. | C1=CC=C(C=C1)CC(=O)NO | 1 |
5-bromotryptophan is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is a bromoindole, a bromoamino acid, a tryptophan derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a 5-bromotryptophan zwitterion. | C1=CC2=C(C=C1Br)C(=CN2)CC(C(=O)O)N | 1 |
Triazophos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and a nematicide. It is functionally related to a 1-phenyl-1H-1,2,4-triazol-3-ol. | CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 | 1 |
Cycrimine is a member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as an antiparkinson drug, a muscarinic antagonist and an antidyskinesia agent. It is a tertiary alcohol, a member of piperidines and a tertiary amino compound. | C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O | 1 |
1-naphthol is a naphthol carrying a hydroxy group at position 1. It has a role as a genotoxin and a human xenobiotic metabolite. | C1=CC=C2C(=C1)C=CC=C2O | 1 |
Iminoaspartic acid is a succinic acid derivative having an imino group at the 2-position. It has a role as an Escherichia coli metabolite. It is a ketimine, a C4-dicarboxylic acid and an aspartic acid derivative. It is functionally related to a succinic acid. It is a conjugate acid of an iminoaspartate and an iminoaspartate(1-). | C(C(=N)C(=O)O)C(=O)O | 1 |
8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is an azaspiro compound. | C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3 | 1 |
2',5'-Dihydroxyacetophenone is an aromatic ketone. | CC(=O)C1=C(C=CC(=C1)O)O | 1 |
L-Tyrosine, N-glycyl- is a dipeptide. | C1=CC(=CC=C1CC(C(=O)O)NC(=O)CN)O | 1 |
1,3-dimethylimidazolium iodide is an organic iodide salt in which the cationic component is 1,3-dimethylimidazolium. It contains a 1,3-dimethylimidazolium. | CN1C=C[N+](=C1)C.[I-] | 1 |
Indan-5-ol is a member of the class of phenols that is indan which has been hydroxylated at position 5. It is a member of phenols and a member of indanes. | C1CC2=C(C1)C=C(C=C2)O | 1 |
3-(1H-indol-3-yl)-2-(methylamino)propanoic acid is an alpha-amino acid. | CNC(CC1=CNC2=CC=CC=C21)C(=O)O | 1 |
4-Heptyloxybenzoic acid is a member of benzoic acids. | CCCCCCCOC1=CC=C(C=C1)C(=O)O | 1 |
Monochlorobimane is an organochlorine compound and a pyrazolopyrazole. It has a role as a fluorochrome. | CC1=C(N2C(=C(C(=O)N2C1=O)C)CCl)C | 1 |
Tyrindoxyl sulfate is a member of indoles. | CSC1=C(C2=C(N1)C=C(C=C2)Br)OS(=O)(=O)O | 1 |
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one is a member of triazines. | C1C(C(OC1N2C=NC(=NC2=O)N)CO)O | 1 |
Homoarecoline is a citraconoyl group. | CCOC(=O)C1=CCCN(C1)C | 1 |
Perilla ketone is an aromatic ketone. | CC(C)CCC(=O)C1=COC=C1 | 1 |
Acetazolamide is a sulfonamide, a member of thiadiazoles and a monocarboxylic acid amide. It has a role as a diuretic, an anticonvulsant and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. It is a conjugate acid of an acetazolamide(1-). It derives from a hydride of a 1,3,4-thiadiazole. | CC(=O)NC1=NN=C(S1)S(=O)(=O)N | 1 |
5-methyl-N'-(phenylmethyl)-3-isoxazolecarbohydrazide is a member of benzenes. | CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2 | 1 |
Ethyl 2-cyanoacetoacetate is an alpha-substituted cyanoacetate ester and an ethyl ester. | CCOC(=O)C(C#N)C(=O)C | 1 |
Pyrazine, 2-methoxy-3-(2-methylpropyl)- is a member of pyrazines and an aromatic ether. | CC(C)CC1=NC=CN=C1OC | 1 |
2-nitrobenzaldehyde is benzaldehyde substituted at the ortho-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes. | C1=CC=C(C(=C1)C=O)[N+](=O)[O-] | 1 |
N,N'-Diacetyl-lysine is a N-acyl-amino acid. | CC(=O)NCCCCC(C(=O)O)NC(=O)C | 1 |
2',4'-dihydroxyacetophenone is a dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has a role as a plant metabolite. It is a member of resorcinols and a dihydroxyacetophenone. | CC(=O)C1=C(C=C(C=C1)O)O | 1 |
1-methylnaphthalene is a methylnaphthalene carrying a methyl substituent at position 1. It has a role as a carcinogenic agent and a plant metabolite. | CC1=CC=CC2=CC=CC=C12 | 1 |
Bromochlorosalicylanilide is a member of benzamides. | C1=CC(=CC=C1NC(=O)C2=C(C=CC(=C2)Br)O)Cl | 1 |
2,4-dihydroxy-6-methylbenzoic acid ethyl ester is a 4-hydroxybenzoate ester. | CCOC(=O)C1=C(C=C(C=C1C)O)O | 1 |
1,3,7,9-tetramethyluric acid is an oxopurine that is uric acid in which the hydrogens at positions 1,3,7 and 9 are replaced by methyl groups. It is a purine alkaloid that is found in Chinese tea known as kucha (Camellia assamica var. kucha) and exhibits anti-inflammatory and analgesic properties. It has a role as a plant metabolite, an anti-inflammatory agent, an analgesic and a human xenobiotic metabolite. It is an oxopurine and a purine alkaloid. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. | CN1C2=C(N(C1=O)C)N(C(=O)N(C2=O)C)C | 1 |
N,2,3-Trimethyl-2-(1-methylethyl)butanamide is a fatty amide. | CC(C)C(C)(C(C)C)C(=O)NC | 1 |
(1R,2R,4S)-p-Menthane-1,2,8-triol is a p-menthane monoterpenoid. | CC1(CCC(CC1O)C(C)(C)O)O | 1 |
Linuron is a member of the class of phenylureas that is N-methyl urea substituted by a methoxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a dichlorobenzene and a member of phenylureas. It is functionally related to a N-methyl urea. | CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC | 1 |
N-3,4-tridhydroxybenzamide is a member of benzoic acids. | C1=CC(=C(C=C1C(=O)NO)O)O | 1 |
1-methyl-3-phenylurea is an a 1-methyl-3-phenylurea. | CNC(=O)NC1=CC=CC=C1 | 1 |
Octadec-1-ene is an octadecene with unsaturation at C-1. | CCCCCCCCCCCCCCCCC=C | 1 |
Indigoidine is a member of the class of pyridone that is a dimeric blue pigment biosynthesised from L-glutamine. It has a role as a bacterial metabolite and a biological pigment. It is a pyridone, a ring assembly, a dicarboximide and an enamine. It is functionally related to a L-glutamine. | C1=C(C(=O)NC(=O)C1=N)C2=C(NC(=O)C(=C2)N)O | 1 |
6-[2-phenylethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol is a member of tetralins. | CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=CC=C3O | 1 |
2,3,4,5-tetrahydrodipicolinic acid is an amino dicarboxylic acid consisting of 2,3,4,5-tetrahydrodipyridine having two carboxy groups at the 2- and 6-positions. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a tetrahydropyridine. It is functionally related to a dipicolinic acid. It is a conjugate acid of a 2,3,4,5-tetrahydrodipicolinate(2-). | C1CC(N=C(C1)C(=O)O)C(=O)O | 1 |
Desmetryn is a member of 1,3,5-triazines. | CC(C)NC1=NC(=NC(=N1)NC)SC | 1 |
LysoPA(18:0/0:0) is a 1-acyl-sn-glycerol 3-phosphate. | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O | 1 |
1-amino-1-cyclohexanecarboxylic acid is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. It is functionally related to a cyclohexanecarboxylic acid. | C1CCC(CC1)(C(=O)O)N | 1 |
Kynuramine is a member of the class of kynurenamines that is aniline substituted at position 2 by a 3-aminopropanoyl group. It has a role as a metabolite. It is a member of kynurenamines and a primary amino compound. It is a conjugate base of a kynuramine(1+). | C1=CC=C(C(=C1)C(=O)CCN)N | 1 |
Cloethocarb is an aromatic ether. | CNC(=O)OC1=CC=CC=C1OC(CCl)OC | 1 |
6H-dibenzo[b,d]pyran-6-one is a benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite. | C1=CC=C2C(=C1)C3=CC=CC=C3OC2=O | 1 |
Manganese(II) sulfate monohydrate is a hydrate that is the monohydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate. | O.[O-]S(=O)(=O)[O-].[Mn+2] | 1 |
2,4,5-Trihydroxytoluene is a benzenetriol. | CC1=CC(=C(C=C1O)O)O | 1 |
Terephthalamide is a benzenedicarboxamide. It is functionally related to a terephthalic acid. | C1=CC(=CC=C1C(=O)N)C(=O)N | 1 |
Naphthalene-1,2-diol is a naphthalenediol. It has a role as a mouse metabolite. | C1=CC=C2C(=C1)C=CC(=C2O)O | 1 |
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate is a furoic acid. | CC1=CC(=C(O1)C)SC(=O)C2=CC=CO2 | 1 |
Conduritol is a tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers. It is a tetrol, a secondary alcohol and a cyclitol. It derives from a hydride of a cyclohexene. | C1=CC(C(C(C1O)O)O)O | 1 |
4-[(2-Hydroxy-benzylidene)-amino]-benzoic acid is a member of benzoic acids. | C1=CC=C(C(=C1)C=NC2=CC=C(C=C2)C(=O)O)O | 1 |
Glycerol 1-phosphate is a glycerol monophosphate having the phosphate group located at position 1. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of a glycerol 1-phosphate(2-). | C(C(COP(=O)(O)O)O)O | 1 |
3-methyl-1-nitrobutane is a primary nitroalkane that is 2-methylbutane substituted by a nitro group at position 4. It is a herbivore-induced plant volatile found in the leaves of Oenothera biennis. It has a role as a plant metabolite. It is a primary nitroalkane and a volatile organic compound. | CC(C)CC[N+](=O)[O-] | 1 |
7-methoxy-4-methyl-1-benzopyran-2-one is a member of coumarins. | CC1=CC(=O)OC2=C1C=CC(=C2)OC | 1 |
3-(2-Methoxyphenyl)propanoic acid is a monocarboxylic acid and a member of benzenes. | COC1=CC=CC=C1CCC(=O)O | 1 |
Etaqualone is a member of quinazolines. | CCC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C | 1 |
Naphazoline is an organic molecular entity. | C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl | 1 |
Vanillylmandelic acid is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is an aromatic ether, a 2-hydroxy monocarboxylic acid and a member of phenols. It is functionally related to a mandelic acid. It is a conjugate acid of a vanillylmandelate. | COC1=C(C=CC(=C1)C(C(=O)O)O)O | 1 |
Bornane-2,3-dione is a bornane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 7 and 7 and oxo groups at positions 2 and 3. It is a bornane monoterpenoid and a carbobicyclic compound. | CC1(C2CCC1(C(=O)C2=O)C)C | 1 |
Dibutyl adipate is a fatty acid ester. | CCCCOC(=O)CCCCC(=O)OCCCC | 1 |
Acridine orange free base is a member of the class of aminoacridines that is acridine carrying two dimethylamino substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has a role as a fluorochrome and a histological dye. It is a member of aminoacridines, an aromatic amine and a tertiary amino compound. | CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C | 1 |
Isocarbamid is an imidazolidinone. | CC(C)CNC(=O)N1CCNC1=O | 1 |
2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone is an aromatic ketone. | CC1=C(C(=C(C=C1OC)OC)C(=O)C)O | 1 |
Alpha-pyrrolidinopropiophenone is an aromatic ketone. | CC(C(=O)C1=CC=CC=C1)N2CCCC2 | 1 |
Meobentine is a member of methoxybenzenes. | CNC(=NC)NCC1=CC=C(C=C1)OC | 1 |
Dimethyl suberate is a fatty acid methyl ester. | COC(=O)CCCCCCC(=O)OC | 1 |
Acridone is a member of the class of acridines that is 9,10-dihydroacridine substituted by an oxo group at position 9. It is a member of acridines and a cyclic ketone. | C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2 | 1 |
1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine is a member of pyridines. | CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1 | 1 |
5,8,11-icosatriynoic acid is a C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions. It has a role as an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It is a polyunsaturated fatty acid, an icosanoid, a long-chain fatty acid and an acetylenic fatty acid. | CCCCCCCCC#CCC#CCC#CCCCC(=O)O | 1 |
2,2'-biphenyldimethanol is a member of biphenyls. | C1=CC=C(C(=C1)CO)C2=CC=CC=C2CO | 1 |
4-Methoxy-2-allylphenol is a member of methoxybenzenes and a member of phenols. | COC1=CC(=C(C=C1)O)CC=C | 1 |
Pilsicainide is a secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a secondary carboxamide and an organic heterobicyclic compound. | CC1=C(C(=CC=C1)C)NC(=O)CC23CCCN2CCC3 | 1 |
2-amino-4-chloro-6-methylpyrimidine is an aminopyrimidine compound having its amino group at position 2 and chloro and methyl substituents at positions 4 and 6 respectively. It has a role as a nitrification inhibitor. | CC1=CC(=NC(=N1)N)Cl | 1 |
Oxycarboxin is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust diseases on ornamentals, cereals and nursery trees as well as fairy rings on turf. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a sulfone, an anilide, an oxacycle, an organosulfur heterocyclic compound and an anilide fungicide. | CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2 | 1 |
Hexahydrohippurate is a N-acylglycine. | C1CCC(CC1)C(=O)NCC(=O)O | 1 |
5-oxo-1-(2-phenylethyl)-3-pyrrolidinecarboxylic acid is a carboxylic acid and a pyrrolidinecarboxylic acid. | C1C(CN(C1=O)CCC2=CC=CC=C2)C(=O)O | 1 |
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PubChem Canonical SMILES and Descriptions Pair Classification
This dataset contains pairs of canonical SMILES strings and their corresponding descriptions, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the description correspond to the same entity, while a label of 0 indicates they do not. The dataset is sourced from PubChem (ChEBI source), and it provides valuable information for tasks involving chemical entity matching and description analysis.
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