ChemTEB Bitext Mining Datasets
Collection
Chemical Bitext Mining Datasets for Evaluating Text Embedding Models
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7 items
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Updated
Datasets:
title
stringlengths 4
320
| canonical_smiles
stringlengths 1
253
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|---|---|
Acetylcarnitine | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
5,6-Dihydroxycyclohexa-1,3-diene-1-carboxylic acid | C1=CC(C(C(=C1)C(=O)O)O)O |
1-Aminopropan-2-ol | CC(CN)O |
3-Amino-2-oxopropyl phosphate | C(C(=O)COP(=O)(O)O)N |
1-Chloro-2,4-dinitrobenzene | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl |
2,3-Dihydroxy-3-methylpentanoic acid | CCC(C)(C(C(=O)O)O)O |
1,2-Dichloroethane | C(CCl)Cl |
1,2,3,5-Tetrahydroxybenzene | C1=C(C=C(C(=C1O)O)O)O |
1,2,4-Trichlorobenzene | C1=CC(=C(C=C1Cl)Cl)Cl |
1,8-Diazacyclotetradecane-2,9-dione | C1CCC(=O)NCCCCCC(=O)NCC1 |
2,3-Dihydropyridine-2,6-dicarboxylic acid | C1C=CC(=NC1C(=O)O)C(=O)O |
2,3-Dihydroxybenzoic acid | C1=CC(=C(C(=C1)O)O)C(=O)O |
3-(2,3-Dihydroxyphenyl)propanoic acid | C1=CC(=C(C(=C1)O)O)CCC(=O)O |
2-Aceto-2-hydroxybutanoate | CCC(C(=O)C)(C(=O)O)O |
2-Hydroxy-2-methyl-3-oxobutanoic acid | CC(=O)C(C)(C(=O)O)O |
3-Oxoalanine | C(=O)C(C(=O)O)N |
Chloroacetaldehyde | C(C=O)Cl |
2-Chloroethanol | C(CCl)O |
(2-Chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid | C1=CC(OC1=O)(CC(=O)O)Cl |
2-Hydroxy-3-isopropylsuccinic acid | CC(C)C(C(C(=O)O)O)C(=O)O |
2-Dehydropantoate | CC(C)(CO)C(=O)C(=O)O |
Dihydro-4,4-dimethyl-2,3-Furandione | CC1(COC(=O)C1=O)C |
2-Hydroxyglutaric acid | C(CC(=O)O)C(C(=O)O)O |
Tartronate | C(C(=O)[O-])(C(=O)[O-])O |
Tartronic acid | C(C(=O)O)(C(=O)O)O |
3-Methyl-2-oxovaleric acid | CCC(C)C(=O)C(=O)O |
alpha-Ketoglutaramate | C(CC(=O)N)C(=O)C(=O)O |
3-Methyl-2-oxobutanoic acid | CC(C)C(=O)C(=O)O |
2-keto-L-gluconate | C(C(C(C(C(=O)C(=O)O)O)O)O)O |
2-Oxoglutaric acid | C(CC(=O)O)C(=O)C(=O)O |
2-Oxobutanoic acid | CCC(=O)C(=O)O |
2-Phosphoglyceric acid | C(C(C(=O)O)OP(=O)(O)O)O |
2,3-Diphosphoglyceric acid | C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O |
2,4,5-Trichlorocyclohexa-2,5-dien-1-ol | C1=C(C(C=C(C1O)Cl)Cl)Cl |
2,4-Diaminopentanoic acid | CC(CC(C(=O)O)N)N |
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol | C1=C(C(C=C(C1O)Cl)O)Cl |
2,5-Dichlorohydroquinone | C1=C(C(=CC(=C1Cl)O)Cl)O |
2,5-Dichlorophenol | C1=CC(=C(C=C1Cl)O)Cl |
2-Hydroxy-6-oxo-2,4-heptadienoic acid | CC(=O)C=CC=C(C(=O)O)O |
4-Methyl-2-oxopentanoic acid | CC(C)CC(=O)C(=O)O |
2-Oxoadipic acid | C(CC(=O)C(=O)O)CC(=O)O |
3,4-Dihydroxybenzoic acid | C1=CC(=C(C=C1C(=O)O)O)O |
3-Aminopropanal | C(CN)C=O |
3-Hydroxyandrost-5-en-17-one | CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C |
2-Isopropylmalic acid | CC(C)C(CC(=O)O)(C(=O)O)O |
3-Chloroalanine | C(C(C(=O)O)N)Cl |
3-Cyanopyridine | C1=CC(=CN=C1)C#N |
4,5-Dihydroxy-3-oxocyclohexene-1-carboxylic acid | C1C(C(C(=O)C=C1C(=O)O)O)O |
3-Hydroxy-4-trimethylammoniobutanoate | C[N+](C)(C)CC(CC(=O)O)O |
3-Hydroxyanthranilic acid | C1=CC(=C(C(=C1)O)N)C(=O)O |
3-Hydroxyisobutyric acid | CC(CO)C(=O)O |
3-Hydroxykynurenine | C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N |
3-(3-Hydroxyphenyl)propanoic acid | C1=CC(=CC(=C1)O)CCC(=O)O |
3-Oxoadipic acid | C(CC(=O)O)C(=O)CC(=O)O |
Acetoacetic acid | CC(=O)CC(=O)O |
3-Mercaptopyruvic acid | C(C(=O)C(=O)O)S |
3-Hydroxybenzaldehyde | C1=CC(=CC(=C1)O)C=O |
3-Hydroxybenzyl alcohol | C1=CC(=CC(=C1)O)CO |
5-Oxo-4,5-dihydro-2-furylacetic acid | C1C=C(OC1=O)CC(=O)O |
Phosphohydroxypyruvic acid | C(C(=O)C(=O)O)OP(=O)(O)O |
dl-O-Phosphoserine | C(C(C(=O)O)N)OP(=O)(O)O |
3-Phenylpropionic acid | C1=CC=C(C=C1)CCC(=O)O |
3-Pyridineacetic acid | C1=CC(=CN=C1)CC(=O)O |
3-Sulfinylpyruvic acid | C(C(=O)C(=O)O)S(=O)O |
3-Ureidopropionic acid | C(CNC(=O)N)C(=O)O |
3-Pyridinebutanoic acid | C1=CC(=CN=C1)CCCC(=O)O |
5-amino-1H-imidazole-4-carboxylic acid | C1=NC(=C(N1)C(=O)O)N |
4-Aminobutanal | C(CC=O)CN |
Gamma-Aminobutyric Acid | C(CC(=O)O)CN |
Tiformin | C(CC(=O)N)CN=C(N)N |
4-Hydroxy-2-oxopentanoic acid | CC(CC(=O)C(=O)O)O |
4-Hydroxybenzyl alcohol | C1=CC(=CC=C1CO)O |
4-Hydroxybenzaldehyde | C1=CC(=CC=C1C=O)O |
4-Hydroxyphenylacetic acid | C1=CC(=CC=C1CC(=O)O)O |
3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid | C1=NC(C(=O)N1)CCC(=O)O |
4-Methylpentanal | CC(C)CCC=O |
2-Hydroxy-4-oxobutane-1,2,4-tricarboxylic acid | C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O |
4-Trimethylammoniobutanal | C[N+](C)(C)CCCC=O |
4-Trimethylammoniobutanoate | C[N+](C)(C)CCCC(=O)O |
4-Hydroxybenzoic acid | C1=CC(=CC=C1C(=O)O)O |
Aminolevulinic Acid | C(CC(=O)O)C(=O)CN |
5-Aminovaleric acid | C(CCN)CC(=O)O |
27-Deoxy-5alpha-cyprinol | CC(CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)CO |
5-Hydroxytryptophan | C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N |
beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio- | CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O |
5-Ureidoimidazole-4-carboxylic acid | C1=NC(=C(N1)C(=O)O)NC(=O)N |
5,6,7,8-Tetrahydropteridine | C1CNC2=NC=NC=C2N1 |
2,3,4,6-Tetrahydroxy-5-oxohexanoic acid | C(C(=O)C(C(C(C(=O)O)O)O)O)O |
6,7-Dihydropteridine | C1CN=C2C(=N1)C=NC=N2 |
8-Amino-7-oxononanoic acid | CC(C(=O)CCCCCC(=O)O)N |
Ethylene Glycol | C(CO)O |
Acetate | CC(=O)[O-] |
Acetic Acid | CC(=O)O |
Acetaldehyde | CC=O |
Acetamide | CC(=O)N |
Acetoin | CC(C(=O)C)O |
Acetone | CC(=O)C |
N-Acetyl-DL-glutamic acid | CC(=O)NC(CCC(=O)O)C(=O)O |
Acetylphosphate | CC(=O)OP(=O)(O)O |
Acetylcholine | CC(=O)OCC[N+](C)(C)C |
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PubChem Canonical SMILES and Titles Bitext Mining
This dataset contains two separate lists: one of canonical SMILES strings and the other of corresponding entity titles, both sourced from PubChem (ChEBI source). The task is to identify matching pairs between the SMILES strings and the titles, where each SMILES string from the first list should be aligned with its corresponding entity title from the second list. The dataset is intended for bitext mining tasks, where the goal is to correctly retrieve the matching title for each chemical entity represented by its SMILES string, providing a valuable resource for chemical entity alignment and retrieval tasks.
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