ChemTEB Pair Classification Datasets
Collection
Chemical Pair Classification Datasets for Evaluating Text Embedding Models
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9 items
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Updated
title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
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|---|---|---|
2,2'-Azobis(2-methylpropionamidine) dihydrochloride | CC(C)(C(=N)N)N=NC(C)(C)C(=N)N.Cl.Cl | 1 |
Phentermine | CC(C)(CC1=CC=CC=C1)N | 1 |
7-Methylpyrido(3,4-c)psoralen | CC1=C2C(=CC3=C1OC(=O)C4=C3C=CN=C4)C=CO2 | 1 |
4-(Dimethylamino)benzaldehyde | CN(C)C1=CC=C(C=C1)C=O | 1 |
Pyrimido[1,2-a]purin-10(1H)-one | C1=CN2C(=O)C3=C(N=CN3)N=C2N=C1 | 1 |
1H-indol-3-yl-(4-methoxyphenyl)methanone | COC1=CC=C(C=C1)C(=O)C2=CNC3=CC=CC=C32 | 1 |
4-Hydroxy-3-methoxybenzenesulfonic acid | COC1=C(C=CC(=C1)S(=O)(=O)O)O | 1 |
3-(1-Piperidinyl)-1-(4-propan-2-yloxyphenyl)-1-propanone | CC(C)OC1=CC=C(C=C1)C(=O)CCN2CCCCC2 | 1 |
Hexadecyltrimethylammonium chloride | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-] | 1 |
beta-(2-Methoxyphenoxy)lactic acid | COC1=CC=CC=C1OCC(C(=O)O)O | 1 |
p-Mentha-8-thiol-3-one | CC1CCC(C(=O)C1)C(C)(C)S | 1 |
1-Ethyl-2,4-dimethylbenzene | CCC1=C(C=C(C=C1)C)C | 1 |
Egomaketone | CC(=CCC(=O)C1=COC=C1)C | 1 |
1-(Tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol | CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O | 1 |
gamma-Aminobutyryl-L-histidine | C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN | 1 |
1,3,9-Trimethyluric acid | CN1C2=C(C(=O)N(C(=O)N2C)C)NC1=O | 1 |
2-Hydroxy-1-(4-hydroxyphenyl)ethanone | C1=CC(=CC=C1C(=O)CO)O | 1 |
Alverine | CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2 | 1 |
Benzothiazole | C1=CC=C2C(=C1)N=CS2 | 1 |
2-Hydroxylaminobenzoic acid | C1=CC=C(C(=C1)C(=O)O)NO | 1 |
3,4,5-Trimethylphenyl methylcarbamate | CC1=CC(=CC(=C1C)C)OC(=O)NC | 1 |
Khellin | CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC | 1 |
N,N-Dimethylaniline N-oxide | C[N+](C)(C1=CC=CC=C1)[O-] | 1 |
Dihydrocaffeic acid | C1=CC(=C(C=C1CCC(=O)O)O)O | 1 |
10-Methoxy-9-methyl-8-(3-methylbut-2-enoxy)-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one | CC1=C(C=C2C(=C1OC)COCCNC2=O)OCC=C(C)C | 1 |
Linalyl phenylacetate | CC(=CCCC(C)(C=C)OC(=O)CC1=CC=CC=C1)C | 1 |
Ethylene glycol monostearate | CCCCCCCCCCCCCCCCCC(=O)OCCO | 1 |
Ethyl 2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate | CCOC(=O)C=C1N(C(=O)C(S1)N2CCCCC2)C | 1 |
Mersalyl acid | COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O | 1 |
2-(2,2,3-Trimethylcyclopent-3-en-1-yl)acetaldehyde | CC1=CCC(C1(C)C)CC=O | 1 |
Xanthotoxol | C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O | 1 |
Dilauryl thiodipropionate | CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC | 1 |
Dihydrosafrole | CCCC1=CC2=C(C=C1)OCO2 | 1 |
Benzenepentol | C1=C(C(=C(C(=C1O)O)O)O)O | 1 |
1,3-Butyleneglycol dimethacrylate | CC(CCOC(=O)C(=C)C)OC(=O)C(=C)C | 1 |
alpha-Phenylpiperidine-2-acetamide | C1CCNC(C1)C(C2=CC=CC=C2)C(=O)N | 1 |
7-Methyl-1,2-dihydronaphthalene-1,2-diol | CC1=CC2=C(C=CC(C2O)O)C=C1 | 1 |
Tritriacontanoic acid | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O | 1 |
4-[3-(4-tert-Butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine | CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C | 1 |
Dimethyl camphorate | CC1(C(CCC1(C)C(=O)OC)C(=O)OC)C | 1 |
17-Ethynylestra-1(10),2,4-triene-3,17-diol | CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O | 1 |
5-Nitro-o-toluenesulfonic acid | CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O | 1 |
Phosphocholine | C[N+](C)(C)CCOP(=O)(O)O | 1 |
5-Hydroxyanthranilic acid | C1=CC(=C(C=C1O)C(=O)O)N | 1 |
Fenclofenac | C1=CC=C(C(=C1)CC(=O)O)OC2=C(C=C(C=C2)Cl)Cl | 1 |
4-amino-1-[2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidin-2(1H)-one | C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O | 1 |
4-Methoxy-1-methylquinolin-2-one | CN1C2=CC=CC=C2C(=CC1=O)OC | 1 |
6-(6-Aminohexanamido)hexanoic acid | C(CCC(=O)NCCCCCC(=O)O)CCN | 1 |
Bromofos | COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl | 1 |
Para-mercury-benzenesulfonic acid | C1=CC(=CC=C1S(=O)(=O)O)[Hg] | 1 |
2-(N-Propyl-N-phenethylamino)-5-hydroxytetralin | CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=CC=C3O | 1 |
6-Acetamido-2-aminohexanoic acid | CC(=O)NCCCCC(C(=O)O)N | 1 |
2-Heptylnonanoic acid | CCCCCCCC(CCCCCCC)C(=O)O | 1 |
Clazolimine | CN1C(=O)CN(C1=N)C2=CC=C(C=C2)Cl | 1 |
Bendazac | C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O | 1 |
5-Acetylamino-6-amino-3-methyluracil | CC(=O)NC1=C(NC(=O)N(C1=O)C)N | 1 |
2-(Hydroxymethyl)anthraquinone | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO | 1 |
Tiadenol | C(CCCCCSCCO)CCCCSCCO | 1 |
2-Acetyl-3-ethylpyrazine | CCC1=NC=CN=C1C(=O)C | 1 |
2',6'-Dihydroxyacetophenone | CC(=O)C1=C(C=CC=C1O)O | 1 |
Fenothiocarb sulfoxide | CN(C)C(=O)S(=O)CCCCOC1=CC=CC=C1 | 1 |
3-Hydroxy-2-phenylchromenylium | C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2O | 1 |
2-Pentanone, 3,3,4,4-tetramethyl- | CC(=O)C(C)(C)C(C)(C)C | 1 |
2-Hydroxy-6-tridecylbenzoic acid | CCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O | 1 |
1,2-Didecanoylglycerol | CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC | 1 |
Stearic Acid | CCCCCCCCCCCCCCCCCC(=O)O | 1 |
1,2,3,4-Tetramethylbenzene | CC1=C(C(=C(C=C1)C)C)C | 1 |
Pyrene-4,5-oxide | C1=CC2=C3C(=C1)C4C(O4)C5=CC=CC(=C53)C=C2 | 1 |
Dimethyl 3-oxopentanedioate | COC(=O)CC(=O)CC(=O)OC | 1 |
2-Aminoanthracene | C1=CC=C2C=C3C=C(C=CC3=CC2=C1)N | 1 |
Sannamycin B | CNCC1CCC(C(O1)OC2C(CC(C(C2O)NC)OC)N)N | 1 |
5-(Hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol | CC1=NC=C(C(=C1O)COC)CO | 1 |
N-(3,4-dichlorophenyl)malonamic acid | C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl | 1 |
Amezinium | COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2 | 1 |
Betahistine mesilate | CNCCC1=CC=CC=N1.CS(=O)(=O)O.CS(=O)(=O)O | 1 |
4-Nitrotoluene | CC1=CC=C(C=C1)[N+](=O)[O-] | 1 |
2,5-Di-tert-butylhydroquinone | CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O | 1 |
4-Aminosalicylic acid | C1=CC(=C(C=C1N)O)C(=O)O | 1 |
2-(2,6-Diaminohexanoylamino)-3-methylbutanoic acid | CC(C)C(C(=O)O)NC(=O)C(CCCCN)N | 1 |
3'-Methyl-4-dimethylaminoazobenzene | CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C | 1 |
4',6-Dihydroxyflavone | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O)O | 1 |
Ethyl benzoylacetate | CCOC(=O)CC(=O)C1=CC=CC=C1 | 1 |
1,3-Dimethyluric acid | CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2 | 1 |
3-Dodecyloxypropane-1,2-diol | CCCCCCCCCCCCOCC(CO)O | 1 |
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide | C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N | 1 |
1-(3,4-Dihydroxyphenyl)-2-(1-imidazolyl)ethanone | C1=CC(=C(C=C1C(=O)CN2C=CN=C2)O)O | 1 |
2-Pentadecanone | CCCCCCCCCCCCCC(=O)C | 1 |
1-(2-Hydroxy-6-methoxyphenyl)ethanone | CC(=O)C1=C(C=CC=C1OC)O | 1 |
3-Hydroxyadipic acid | C(CC(=O)O)C(CC(=O)O)O | 1 |
Captafol | C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl | 1 |
1,2-Epoxy-3-(p-nitrophenoxy)propane | C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-] | 1 |
Ethyl benzoylformate | CCOC(=O)C(=O)C1=CC=CC=C1 | 1 |
Amitriptyline | CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 | 1 |
5-Propyl-2-pyridinecarboxylic acid | CCCC1=CN=C(C=C1)C(=O)O | 1 |
Ovrette | CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 | 1 |
Phanquinone | C1=CC2=C(C(=O)C(=O)C3=C2C=CC=N3)N=C1 | 1 |
2-(1-methyl-1H-indol-3-yl)ethanamine | CN1C=C(C2=CC=CC=C21)CCN | 1 |
tert-butyl N-[3-(dimethylcarbamoylamino)phenyl]carbamate | CC(C)(C)OC(=O)NC1=CC=CC(=C1)NC(=O)N(C)C | 1 |
O-Desmethylangolensin | CC(C1=CC=C(C=C1)O)C(=O)C2=C(C=C(C=C2)O)O | 1 |
2-Nonadecanol | CCCCCCCCCCCCCCCCCC(C)O | 1 |
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PubChem Canonical SMILES and Titles Pair Classification
This dataset contains pairs of canonical SMILES strings and their corresponding entity titles, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the title 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.
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