id stringlengths 4 98 | task stringclasses 1
value | answer float64 0 15.5 | host_name stringclasses 234
values | molecule stringlengths 3 243 | version stringclasses 1
value | question stringlengths 332 1.37k | source stringclasses 2
values | prompt_strategy stringclasses 1
value |
|---|---|---|---|---|---|---|---|---|
t1_2674 | task1 | 3.2695 | Cucurbit[6]uril | p-Phenylenediamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[6]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8... | eupmc | base |
t1_5047 | task1 | 3.95 | 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane | Potassium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane (SMILES: C1COCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Potassium cation (SMILES: [K+]) in a... | eupmc | base |
t1_835 | task1 | 2.2742 | β-Cyclodextrin | 1-Methyl-3-phenylpropylamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_8211 | 680 | 8210 | task1 | 3.0386 | β-Cyclodextrin | 9-Hydroxyphenylfluoron | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_8241 | task1 | 3.4969 | γ-Cyclodextrin | Phenolphthalein | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule γ-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_7669 | task1 | 7.7404 | Dodeca(4-carboxybenzyl)bambus[6]uril | Perchlorate ion | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dodeca(4-carboxybenzyl)bambus[6]uril and the guest molecule Perchlorate ion (SMILES: [O-]Cl(=O)(=O)=O) in aqueous solution at standard conditions. Provid... | eupmc | base |
t1_8704 | task1 | 2.3802 | bisurea-receptor-F | Tetrabutylammonium iodide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule bisurea-receptor-F and the guest molecule Tetrabutylammonium iodide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[I-]) in aqueous solution at standard conditions. P... | eupmc | base |
t1_7425 | task1 | 1.6064 | β-Cyclodextrin | 4-methylphenylacetate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_6834 | task1 | 10.896 | sodium sulfonated pillar[6]arene | N1,N1,N1,N4,N4,N4-hexamethylbutane-1,4-diaminium iodide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sodium sulfonated pillar[6]arene and the guest molecule N1,N1,N1,N4,N4,N4-hexamethylbutane-1,4-diaminium iodide (SMILES: C[N+](CCCC[N+](C)(C)C)(C)C.[I-].... | eupmc | base |
t1_1900 | 1897 | task1 | 3.5274 | β-Cyclodextrin | Phenoxathiine-3-carboxylic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_7217 | 7224 | task1 | 1.8751 | p-Sulfonatocalix[4]arene | Soman | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O) and t... | eupmc | base |
t1_7391 | task1 | 1.8325 | α-Cyclodextrin | Cycloheptanol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule α-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_6972 | task1 | 5.5465 | propyl sulfonated pillar[5]arene | N1,N6-dimethylhexane-1,6-diaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule propyl sulfonated pillar[5]arene and the guest molecule N1,N6-dimethylhexane-1,6-diaminium chloride (SMILES: C[NH2+]CCCCCC[NH2+]C.[Cl-].[Cl-]) in aqueous... | eupmc | base |
t1_4949 | task1 | 3.0414 | Cucurbit[8]uril | Cyclopentanone | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_1770 | task1 | 3.828 | Cucurbit[6]uril | Sanguinarine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[6]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8... | eupmc | base |
t1_6339 | task1 | 2.4886 | p-sulfonatocalix[4]arene-(mono aminoethyl-substituted) | D/L-Leucine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(mono aminoethyl-substituted) and the guest molecule D/L-Leucine (SMILES: CCCC(C(=O)O)N) in aqueous solution at standard conditi... | eupmc | base |
t1_366 | task1 | 2.0969 | β-Cyclodextrin | (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_8072 | task1 | 3.3404 | pyrene-modified calix[4]arene derivative | Sodium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule pyrene-modified calix[4]arene derivative and the guest molecule Sodium cation (SMILES: [Na+]) in aqueous solution at standard conditions. Provide a singl... | eupmc | base |
t1_494 | task1 | 2.5159 | β-Cyclodextrin | (S)-(+)-1-Cyclohexylethylamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_5798 | task1 | 2.9689 | p-Sulfonatocalix[6]arene | N6-Trimethyllysine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[6]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=C... | eupmc | base |
t1_976 | task1 | 4.1847 | Hexakis(pentyloxy)-p-Sulfonatocalix[6]arene | Auramine O | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Hexakis(pentyloxy)-p-Sulfonatocalix[6]arene and the guest molecule Auramine O in aqueous solution at standard conditions. Provide a single numerical valu... | eupmc | base |
t1_8172 | task1 | 6.3424 | Cucurbit[8]uril | 1,1'-di-p-tolyl-[4,4'-bipyridine]-1,1'-diium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_741 | task1 | 2.7135 | β-Cyclodextrin | Brilliant cresyl blue | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_4938 | task1 | 3.0792 | Cucurbit[6]uril | Dimethyl sulfoxide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[6]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8... | eupmc | base |
t1_7810 | task1 | 5.143 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | Thioflavin T | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule Thioflavin T (SMILES: Cc1ccc2c(c1)sc([n+]2C)c1ccc(cc1)... | eupmc | base |
t1_8875 | task1 | 5.1492 | Human Serum Albumin | 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Human Serum Albumin and the guest molecule 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one in aqueous solution at standard conditions. Provide a single nu... | eupmc | base |
t1_6347 | task1 | 3.7497 | p-sulfonatocalix[4]arene-(mono aminoethyl-substituted) | D/L-Aspartic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(mono aminoethyl-substituted) and the guest molecule D/L-Aspartic acid (SMILES: [O-]C(=O)CC(C(=O)O)N) in aqueous solution at sta... | eupmc | base |
t1_9101 | task1 | 2.4318 | Cucurbit[6]uril | benzylazanium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[6]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8... | eupmc | base |
t1_6206 | task1 | 1.6128 | anti-Amide Naphthotube | 1H-1,2,4-triazole | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule anti-Amide Naphthotube and the guest molecule 1H-1,2,4-triazole in aqueous solution at standard conditions. Provide a single numerical value.
Put your f... | eupmc | base |
t1_4030 | task1 | 2.4544 | Cucurbit[5]uril | Calcium nitrate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[5]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C1=O... | eupmc | base |
t1_6791 | task1 | 1.8261 | p-Sulfonatothiacalix[4]arene | 2,6-pyridinedicarboxylic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatothiacalix[4]arene and the guest molecule 2,6-pyridinedicarboxylic acid (SMILES: C1=CC(=NC(=C1)C(=O)O)C(=O)O) in aqueous solution at standard c... | eupmc | base |
t1_5225 | task1 | 2 | [3.3.3]Cryptand | Lithium ion | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule [3.3.3]Cryptand and the guest molecule Lithium ion (SMILES: [Li+]) in aqueous solution at standard conditions. Provide a single numerical value.
Put you... | eupmc | base |
t1_6030 | task1 | 6.0569 | p-sulfonatocalix[4]arene-(cyanophenyl-substituted | Ac-AARKme3SAPY-NH2 | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(cyanophenyl-substituted and the guest molecule Ac-AARKme3SAPY-NH2 (SMILES: OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1)O)... | eupmc | base |
t1_8414 | task1 | 2.0792 | Molecular Tweezer-sodium dimethylphosphonate | Benzylamine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Molecular Tweezer-sodium dimethylphosphonate and the guest molecule Benzylamine hydrochloride (SMILES: C1=CC=C(C=C1)CN.Cl) in aqueous solution at standar... | eupmc | base |
t1_637 | task1 | 2.0374 | β-Cyclodextrin | L-phenylalanine amide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_6546 | task1 | 3.2041 | p-Sulfonatocalix[6]arene | Arginyl-arginyl-arginine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[6]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=C... | eupmc | base |
t1_6746 | 6758 | task1 | 2.1702 | p-Sulfonatocalix[5]arene | Pyridine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[5]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C1=CC(=C6)S(=O)(=O)O)O)O)S(=O)(=O)O)S... | eupmc | base |
t1_7426 | task1 | 1.8407 | β-Cyclodextrin | 4-methoxyphenylacetate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_6039 | task1 | 7.2601 | p-sulfonatocalix[4]arene-(phenyl) | Lucigenin | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(phenyl) and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[O-][N+](=O)[O-].[O-][N+... | eupmc | base |
t1_3094 | task1 | 4.9956 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | Tetrabutylammonium iodide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane and the guest molecule Tetrabutylammonium iodide (SMILES: CCCC[N+](CCCC)(CCCC)CC... | eupmc | base |
t1_7766 | task1 | 0 | Cucurbit[8]uril | Pyridinium, 1,1'-[[2-(methoxycarbonyl)-1,4-phenylene]bis(methylene)]bis- | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_6484 | task1 | 7.2788 | p-Sulfonatocalix[4]arene | 5,6-dihydropyrazino[1,2,3,4-lmn]-1,10-phenanthrolinium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O) and t... | eupmc | base |
t1_8159 | task1 | 2.7987 | β-Cyclodextrin | Palmatine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_131 | task1 | 6.3979 | Cucurbit[8]uril | Estrone | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_7051 | task1 | 6.5465 | sulfonated pillar[7]arene | Methyl viologen | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sulfonated pillar[7]arene and the guest molecule Methyl viologen (SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]) in aqueous solution at standard... | eupmc | base |
t1_8126 | task1 | 6.9823 | Hydroxypropyl-β-Cyclodextrin | triclosan | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Hydroxypropyl-β-Cyclodextrin (SMILES: CC(COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]... | eupmc | base |
t1_1533 | task1 | 3.5855 | Cyclobis(paraquat-1,4-phenylene) tetrakis(hexafluorophosphate) | 1,2-Dihydroxybenzene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cyclobis(paraquat-1,4-phenylene) tetrakis(hexafluorophosphate) (SMILES: C1C2=CC=C(C[N+]3=CC=C(C=C3)C4=CC=[N+](CC5=CC=C(C[N+]6=CC=C(C=C6)C7=CC=[N+]1C=C7)C... | eupmc | base |
t1_2686 | task1 | 1 | Cucurbit[6]uril | 3,4-Dihydroxybenzylamine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[6]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8... | eupmc | base |
t1_2170 | task1 | 3.6532 | Dodecakis(5‐carboxypentyl)bambus[6]uril | Nitrate ion | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dodecakis(5‐carboxypentyl)bambus[6]uril and the guest molecule Nitrate ion (SMILES: [N+](=O)([O-])[O-]) in aqueous solution at standard conditions. Provi... | eupmc | base |
t1_5975 | 5999 | task1 | 1.358 | α-Cyclodextrin | Sodium hexafluorophosphate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule α-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_973 | task1 | 4.0934 | p-Sulfonatocalix[6]arene | Auramine O | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[6]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=C... | eupmc | base |
t1_8009 | task1 | 6.6902 | carboxylated azocalix[4]arene | Butyl Rhodamine B | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylated azocalix[4]arene and the guest molecule Butyl Rhodamine B (SMILES: O=C(OCCCC)C1=CC=CC=C1C(C2=CC=C(N(CC)CC)C=C2O3)=C(C=C/4)C3=CC4=[N+](CC)\CC... | eupmc | base |
t1_7788 | task1 | 2.9263 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | Spermine (fully protonated form) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule Spermine (fully protonated form) (SMILES: C(CC[NH2+]CC... | eupmc | base |
t1_7855 | task1 | 3.9912 | Dimetoxinaphtaleneglycoluril trimer | Ziprasidone | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dimetoxinaphtaleneglycoluril trimer and the guest molecule Ziprasidone in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_7441 | task1 | 2.2227 | 4-sulfocalix[4]arene sodium salt | Fluconazole | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4-sulfocalix[4]arene sodium salt (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)[O-])O)O)S(=O)(=O)O)S(=O)(... | eupmc | base |
t1_2960 | task1 | 4.8692 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | Phenol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule Phenol (SMILES: C1=CC=C(C=C1)O) in aqueous solution at sta... | eupmc | base |
t1_3467 | task1 | 2.1303 | anti-Amide Naphthotube | 6-Oxabicyclo[3.1.0]hexane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule anti-Amide Naphthotube and the guest molecule 6-Oxabicyclo[3.1.0]hexane in aqueous solution at standard conditions. Provide a single numerical value.
Pu... | eupmc | base |
t1_2732 | task1 | 8.9133 | Cucurbit[8]uril | 1-Adamantanamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_5086 | task1 | 6.9499 | 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane | Calcium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane (SMILES: C1COCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Calcium cation (SMILES: [Ca+2]) in a... | eupmc | base |
t1_5366 | task1 | 1.94 | Uramildiacetic acid | Potassium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Uramildiacetic acid (SMILES: C(C(=O)O)N(CC(=O)O)C1C(=O)NC(=O)NC1=O) and the guest molecule Potassium cation (SMILES: [K+]) in aqueous solution at standar... | eupmc | base |
t1_6554 | task1 | 3.19 | p-Sulfonatocalix[4]arene | L-Threonine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O) and t... | eupmc | base |
t1_6905 | 8402 | task1 | 4.3629 | Molecular Tweezer-sodium dimethylphosphonate | H-Lys-Lys-Leu-Val-Phe-Phe-OH | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Molecular Tweezer-sodium dimethylphosphonate and the guest molecule H-Lys-Lys-Leu-Val-Phe-Phe-OH (SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]... | eupmc | base |
t1_1566 | task1 | 5.4314 | Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | Famotidine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) and the guest molecule Famotidine in a... | eupmc | base |
t1_8059 | task1 | 3.959 | Perylene-Bridged Bis(b-cyclodextrin) | 2-anthracenecar- boxylate sodium salt | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Perylene-Bridged Bis(b-cyclodextrin) and the guest molecule 2-anthracenecar- boxylate sodium salt in aqueous solution at standard conditions. Provide a s... | eupmc | base |
t1_7227 | task1 | 1 | p-Sulfonatocalix[6]arene | Soman | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[6]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=C... | eupmc | base |
t1_5952 | task1 | 2.0043 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene | Tyramine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene and the guest molecule Tyramine hydrochloride (SMILES... | eupmc | base |
t1_8097 | task1 | 7 | cucurbit[10]uril | Tris(1,10-phenanthroline)iridium(3+) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule cucurbit[10]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C%18N(C... | eupmc | base |
t1_511 | task1 | 1.6721 | β-Cyclodextrin | (2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_7025 | task1 | 5.8567 | propyl sulfonated pillar[5]arene | N1,N1,N6,N6-tetramethylhexane-1,6-diaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule propyl sulfonated pillar[5]arene and the guest molecule N1,N1,N6,N6-tetramethylhexane-1,6-diaminium chloride (SMILES: C[NH+](CCCCCC[NH+](C)C)C.[Cl-].[Cl-... | eupmc | base |
t1_1572 | task1 | 4.4771 | Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | Nizatidine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) and the guest molecule Nizatidine in a... | eupmc | base |
t1_7028 | task1 | 7.6385 | carboxylate pillar[6]arene | N1,N1,N6,N6-tetramethylhexane-1,6-diaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylate pillar[6]arene and the guest molecule N1,N1,N6,N6-tetramethylhexane-1,6-diaminium chloride (SMILES: C[NH+](CCCCCC[NH+](C)C)C.[Cl-].[Cl-]) in ... | eupmc | base |
t1_5579 | task1 | 8 | Octa acid cavitand | beta-Estradiol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Octa acid cavitand (SMILES: C1=C2C=C3C=C1OC4=CC(=CC(=C4)C(=O)O)OC5=CC6=CC(=C5)C7OC8=CC9=C1C=C8C(C4=C(O7)C=C5C(=C4)C(C4=CC7=C(C=C4OC2O5)OC2C4=CC(=CC(=C4)O... | eupmc | base |
t1_6552 | task1 | 3.14 | p-Sulfonatocalix[4]arene | L-Phenylalanine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O) and t... | eupmc | base |
t1_7003 | task1 | 3.4 | p-Sulfonato calix[4]arene (bis(2-ethoxyethoxy)-substituted) | Phenyltrimethylammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonato calix[4]arene (bis(2-ethoxyethoxy)-substituted) and the guest molecule Phenyltrimethylammonium (SMILES: C[N+](C)(C)C1=CC=CC=C1) in aqueous so... | eupmc | base |
t1_8102 | task1 | 6.9956 | cucurbit[10]uril | [3,4,7,8-tetramethyl-1,10-phenanthroline][1,7-bis[4(4′-methyl-2,2′-bipyridyl)]heptane]ruthenium(II) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule cucurbit[10]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C%18N(C... | eupmc | base |
t1_5812 | task1 | 3.0531 | tetra-endo-methyl octa acid cavitand | 2-methyl-4-pentenoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetra-endo-methyl octa acid cavitand and the guest molecule 2-methyl-4-pentenoic acid (SMILES: CC(CC=C)C(=O)O) in aqueous solution at standard conditions... | eupmc | base |
t1_3012 | task1 | 3.8451 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | Cytosine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule Cytosine (SMILES: C1=C(NC(=O)N=C1)N) in aqueous solution a... | eupmc | base |
t1_7653 | task1 | 4.4771 | Dodeca(4-carboxybenzyl)bambus[6]uril | Perrhenate ion | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dodeca(4-carboxybenzyl)bambus[6]uril and the guest molecule Perrhenate ion (SMILES: [O-][Re](=O)(=O)=O) in aqueous solution at standard conditions. Provi... | eupmc | base |
t1_1854 | task1 | 5.9868 | Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) | Cisatracurium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) and the guest molecule Cisatracurium (SMI... | eupmc | base |
t1_7485 | task1 | 4.8865 | Dodecabenzylbambus[6]uril | Sodium hydrosulfide hydrate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dodecabenzylbambus[6]uril (SMILES: C1N2[C@H]3[C@@H](N(C2=O)CN4[C@H]5[C@@H](N(C4=O)CN6[C@H]7[C@@H](N(C6=O)CN8[C@H]9[C@@H](N(C8=O)CN2[C@H]4[C@@H](N(C2=O)CN... | eupmc | base |
t1_6028 | task1 | 6.1553 | p-sulfonatocalix[4]arene-(bromo-substituted) | Ac-AARKme3SAPY-NH2 | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(bromo-substituted) and the guest molecule Ac-AARKme3SAPY-NH2 (SMILES: OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1)O)C)NC(... | eupmc | base |
t1_6153 | task1 | 3.7924 | Cucurbit[8]uril | Lys-Ala-Trp-Ala-Ala | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_5342 | task1 | 11 | Ethylenediaminetetraacetic acid | Calcium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Ethylenediaminetetraacetic acid (SMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O) and the guest molecule Calcium cation (SMILES: [Ca+2]) in aqueous soluti... | eupmc | base |
t1_8776 | task1 | 6.699 | cucurbit[10]uril | bis(N-(4-(pyridin-2-yl)benzyl)butan-1-aminium)(2,2′-bipyridine)iridium(I) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule cucurbit[10]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C%18N(C... | eupmc | base |
t1_8665 | task1 | 2.017 | tetrakis(trimethylammonium) chloride cavitand | Sodium fluoride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetrakis(trimethylammonium) chloride cavitand and the guest molecule Sodium fluoride in aqueous solution at standard conditions. Provide a single numeric... | eupmc | base |
t1_8984 | task1 | 3.6425 | Corral[5]arene | 3-carboxy-1-methylpyridin-1-ium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Corral[5]arene and the guest molecule 3-carboxy-1-methylpyridin-1-ium (SMILES: C[n+]1cccc(c1)C(=O)O) in aqueous solution at standard conditions. Provide ... | eupmc | base |
t1_6254 | task1 | 1.9294 | 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene | Ephedrine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene and the guest molecule Ephedrine hydrochloride (SMILES: CC(C(C1=CC=CC=C1)... | eupmc | base |
t1_8718 | task1 | 0.716 | 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde | (2S)-2-amino-3-hydroxypropanoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde and the guest molecule (2S)-2-amino-3-hydroxypropanoic acid in aqueous solution at standard conditi... | eupmc | base |
t1_5958 | task1 | 11.1644 | Cucurbit[8]uril | Coumarin 30 neutral | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_128 | task1 | 7.1139 | Cucurbit[8]uril | Corticosterone | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_7315 | task1 | 3.7543 | p-Sulfonatocalix[6]arene | Cobalt(2+) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[6]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=C... | eupmc | base |
t1_3767 | task1 | 5.238 | 2,3:6,7:10,11-tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyleneoxyethyleneoxy)]triphenylene | 1,1',1''-((benzene-1,3,5-triyltris(oxy))tris(benzene-4,1-diyl))tris(N-benzylmethanaminium) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 2,3:6,7:10,11-tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyleneoxyethyleneoxy)]triphenylene and the guest molecule 1,1',1''-((benzene-1,3,5-triyltris(ox... | eupmc | base |
t1_3754 | task1 | 2.1367 | Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(methylene))tetrakis(phosphonate) | 2-Amino-1-(4-nitrophenyl)-1,3-propanediol hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(... | eupmc | base |
t1_941 | 9329 | task1 | 4.7782 | Cucurbit[8]uril | 3-Chlorophenol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_6344 | task1 | 6.3424 | Cucurbit[8]uril | di-methyl viologen gly4 scaffold | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_5120 | task1 | 8 | 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane | Strontium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Strontium cation (SMILES: [Sr+... | eupmc | base |
t1_7393 | task1 | 0.8451 | α-Cyclodextrin | 2-methylpropanoate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule α-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_5668 | task1 | 1 | γ-Cyclodextrin | 4,9-diaminodiamantane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule γ-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_5214 | task1 | 2 | 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol | Magnesium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol and the guest molecule Magnesium cation (SMILES: [Mg+2]) in aqueous so... | eupmc | base |
t1_6262 | task1 | 1 | 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene | 1,2-phenylenediamine dihydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene and the guest molecule 1,2-phenylenediamine dihydrochloride (SMILES: C1=C... | eupmc | base |
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