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
title
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Dexamethasone | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C |
Hydrocortisone Acetate | CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O |
Cortisone Acetate | CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O |
Mitomycin | CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N |
Corticosterone | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O |
Hydrocortisone | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O |
Prednisolone | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O |
Estriol | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O |
Estradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O |
Lysergide | CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C |
Reserpine | CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
Cephaloridine | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4 |
D-ribofuranose | C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O |
Sorbitol | C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O |
Thymidine | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O |
Floxuridine | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O |
D-Glucose | C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O |
(+)-Isoproterenol | CC(C)NC[C@H](C1=CC(=C(C=C1)O)O)O |
Hydroxyproline | C1[C@H](CN[C@@H]1C(=O)O)O |
4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol | C1=CC(=C(C=C1[C@@H](CN)O)O)O |
Epinephrine Bitartrate | CNC[C@@H](C1=CC(=C(C=C1)O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O |
Epinephrine | CNC[C@@H](C1=CC(=C(C=C1)O)O)O |
Levothyroxine | C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N |
Dextroamphetamine | C[C@@H](CC1=CC=CC=C1)N |
Norethindrone Acetate | CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C |
Spironolactone | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C |
Prednisolone Acetate | CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O |
Aldosterone | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O |
Pentolinium Tartrate | C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O |
Penicillamine | CC(C)([C@H](C(=O)O)N)S |
Lynestrenol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34 |
Norethandrolone | CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O |
Cysteine | C([C@@H](C(=O)O)N)S |
Tetrahydrocortisol | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O |
Prednisone | C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C |
Tetrahydrocortisone | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O |
Estrone | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O |
Paramethasone | C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)F |
Fluprednisolone | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O |
Methylprednisolone Acetate | C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O |
Oxandrolone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C |
Androsterone | C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O |
Etiocholanolone | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O |
Prasterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C |
3-Deoxyestrone | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC=CC=C34 |
NADPH | C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O |
Triphosphopyridine nucleotide | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N |
NADP nicotinamide-adenine-dinucleotide phosphate | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N |
17-Deoxyestradiol | C[C@@]12CCC[C@H]1[C@@H]3CCC4=C([C@H]3CC2)C=CC(=C4)O |
Nadide | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N |
Nicotinamide-Adenine-Dinucleotide | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N |
6-Azauridine | C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
Penicillin G | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C |
Idoxuridine | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O |
Metaraminol | C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N |
Pilocarpine Hydrochloride | CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C.Cl |
Pilocarpine | CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C |
Liothyronine | C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O |
Cantharidin | C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3 |
Alanine | C[C@@H](C(=O)O)N |
Serine | C([C@@H](C(=O)O)N)O |
Desoxycorticosterone Acetate | CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
Quinaglute | COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O |
Adenosine-5'-triphosphate | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N |
Glucose 6-phosphate | C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O |
Chloramphenicol | C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] |
Aspartic Acid | C([C@@H](C(=O)O)N)C(=O)O |
Glutamine | C(CC(=O)N)[C@@H](C(=O)O)N |
Lysine | C(CCN)C[C@@H](C(=O)O)N |
Vincristine | CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O |
Physostigmine | C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C |
D-(-)-Fructose | C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O |
Sucrose | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O |
Ethinyl Estradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O |
Progesterone | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
Testosterone Propionate | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
Cholesterol | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
Tubocurarine | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC |
Apomorphine | CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O |
Methyltestosterone | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C |
Drostanolone | C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O)C |
Testosterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C |
Puromycin aminonucleoside | CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O |
Adenosine-5'-diphosphate | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N |
Cephalothin | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O |
Alpha-d-xylopyranose | C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O |
Uridine | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
Uridine Monophosphate | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
Uridine-5'-diphosphate | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O |
Kanamycin | C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N |
(2s)-2,5,7,8-Tetramethyl-2-[(4r,8s)-4,8,12-trimethyltridecyl]-3,4-dihydro-2h-chromen-6-ol | CC1=C(C2=C(CC[C@](O2)(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C(=C1O)C)C |
5-Bromo-2'-deoxyuridine | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)O |
D-Galactose | C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O |
Phenylephrine | CNC[C@@H](C1=CC(=CC=C1)O)O |
Levodopa | C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O |
Tyrosine | C1=CC(=CC=C1C[C@@H](C(=O)O)N)O |
Mazipredone | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CN4CCN(CC4)C)O)CCC5=CC(=O)C=C[C@]35C)O |
Veratramine | C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O |
Phlorizin | C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
Adenosine cyclic phosphate | C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O |
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PubChem Isomeric SMILES and Titles Bitext Mining
This dataset contains two separate lists: one of isomeric 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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Number of rows:
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