Datasets:

BASF-We-Create-Chemistry
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PubChemSMILESCanonTitleBM

title stringlengths 4 320	canonical_smiles stringlengths 1 253
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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Chemical Bitext Mining Datasets for Evaluating Text Embedding Models • 7 items • Updated Sep 22