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_94 | task1 | 6.6021 | Cucurbit[8]uril | Hydrocortisone | 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_1029 | 1020 | task1 | 4.4162 | Cucurbit[8]uril | Azobenzene-polyethylene-glycol-polymer | 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_7110 | task1 | 5.3483 | sodium sulfonated pillar[6]arene | cyclohexanaminium 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 sodium sulfonated pillar[6]arene and the guest molecule cyclohexanaminium chloride (SMILES: [NH3+]C1CCCCC1.[Cl-]) in aqueous solution at standard conditi... | eupmc | base |
t1_5990 | 5967 | task1 | 2.0149 | tetra-endo-methyl octa acid cavitand | Sodium cyanoborohydride | 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 Sodium cyanoborohydride (SMILES: [B-]C#N.[Na+]) in aqueous solution at standard conditions. P... | eupmc | base |
t1_5106 | task1 | 2 | 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane | 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 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Lithium ion (SMILES: [Li+]) in... | eupmc | base |
t1_7034 | task1 | 7.8241 | carboxylate pillar[6]arene | N1,N1,N1,N6,N6,N6-hexamethylhexane-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,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium chloride (SMILES: C[N+](CCCCCC[N+](C)(C)C)(C)C.[Cl-].[... | eupmc | base |
t1_6572 | task1 | 3.12 | p-Sulfonatocalix[4]arene | Leucyl-glycyl-glycine | 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_9121 | task1 | 3.4701 | Oxatub[4]arene TA4 | (E)-4,4'-(ethene-1,2-diyl)bis(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 Oxatub[4]arene TA4 and the guest molecule (E)-4,4'-(ethene-1,2-diyl)bis(1-methylpyridin-1-ium) in aqueous solution at standard conditions. Provide a sing... | eupmc | base |
t1_6772 | task1 | 1.0792 | p-Sulfonatothiacalix[4]arene | Trimethylglycine | 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 Trimethylglycine (SMILES: C[N+](C)(C)CC(=O)[O-]) in aqueous solution at standard conditions. Provide ... | eupmc | base |
t1_4027 | task1 | 2.6064 | Cucurbit[5]uril | Cesium 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_9125 | task1 | 3.67 | Cucurbit[6]uril | Glycine | 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_6141 | task1 | 4.847 | Positand 1 | Sodium trichloroacetate | 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 Positand 1 and the guest molecule Sodium trichloroacetate in aqueous solution at standard conditions. Provide a single numerical value.
Put your final a... | eupmc | base |
t1_8089 | task1 | 7.1761 | cucurbit[10]uril | Tris(bipyridine)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_2994 | task1 | 4.7559 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | L-Tyrosine | 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 L-Tyrosine (SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O) in aqueous ... | eupmc | base |
t1_5636 | task1 | 4.9069 | Octa acid cavitand | 1-Octanoic 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 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_3331 | 3328 | 3325 | task1 | 2.7929 | β-Cyclodextrin | Cinchocaine 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 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_7500 | task1 | 3.0792 | dodeca(PEG)bambus[6]uril | Sodium 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 dodeca(PEG)bambus[6]uril and the guest molecule Sodium chloride (SMILES: [Na+].[Cl-]) in aqueous solution at standard conditions. Provide a single numeri... | eupmc | base |
t1_8435 | task1 | 3.5315 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | Doxylamine | 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 Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] and the guest molecule Doxylamine in aqueous solution at standard conditions. Provide a si... | eupmc | base |
t1_6193 | task1 | 7.8261 | p-Sulfonatocalix[4]arene | H-ARTK(me3)QTARKSTGY-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 (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_7201 | task1 | 4.1987 | p-Sulfonatocalix[6]arene | Tetrapropylammonium 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 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_9199 | task1 | 5.5729 | syn amine naphthotube | carbenicillin | 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 syn amine naphthotube and the guest molecule carbenicillin (SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C) in aqueous solution at stand... | eupmc | base |
t1_8705 | task1 | 2.1761 | bisurea-receptor-tBu | 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-tBu and the guest molecule Tetrabutylammonium iodide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[I-]) in aqueous solution at standard conditions.... | eupmc | base |
t1_7862 | task1 | 6.2788 | Dimetoxinaphtaleneglycoluril tetramer | PBS-1086 | 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 tetramer and the guest molecule PBS-1086 (SMILES: O=C1C=C(NC(=O)c2cc3ccccc3nc2O)[C@@H]([C@H]2[C@@H]1O2)O) in aqueous solutio... | eupmc | base |
t1_8703 | task1 | 2.4624 | bisurea-receptor-Cl | 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-Cl and the guest molecule Tetrabutylammonium iodide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[I-]) in aqueous solution at standard conditions. ... | eupmc | base |
t1_7271 | task1 | 3.8299 | Calix[4]arene | Barium 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Barium cation (SMILES: [Ba+2]) in aqueous solutio... | eupmc | base |
t1_4224 | task1 | 5.29 | Cucurbit[6]uril | Barium 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 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_4345 | task1 | 3.88 | p-Sulfonatocalix[4]arene | Dysprosium(III) 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 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_5332 | task1 | 1.79 | Ethylenediaminetetraacetic acid | 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 Ethylenediaminetetraacetic acid (SMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O) and the guest molecule Sodium cation (SMILES: [Na+]) in aqueous solution... | eupmc | base |
t1_5703 | task1 | 2.6 | exo-Octa Acid | (s)-(-)-citronellic 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 exo-Octa Acid and the guest molecule (s)-(-)-citronellic acid (SMILES: CC(CCC=C(C)C)CC(=O)O) in aqueous solution at standard conditions. Provide a single... | eupmc | base |
t1_538 | task1 | 2.7803 | β-Cyclodextrin | (S)-Hexahydromandelic 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_6006 | 5982 | task1 | 1.3095 | Hexakis(2,3,6-tri-o-methyl)-alpha-cyclodextrin | Sodium thiocyanate | 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(2,3,6-tri-o-methyl)-alpha-cyclodextrin (SMILES: 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]3OC)OC)O[C@H]4[C@H](O[C@@H... | eupmc | base |
t1_5813 | task1 | 3.6405 | Octa acid cavitand | 4-Methylpentanoic 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 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_7460 | task1 | 2.9777 | p-Sulfonatocalix[4]arene | 2,3-diazabicyclo[3.2.2]non-2-ene | 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_7102 | task1 | 7.2504 | sulfonated pillar[7]arene | Adamantan-1-yl-trimethyl-ammonium | 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 Adamantan-1-yl-trimethyl-ammonium (SMILES: C[N+](C)(C)C12CC3CC(C1)CC(C3)C2) in aqueous solution at stand... | eupmc | base |
t1_6812 | task1 | 1.95 | p-Sulfonatocalix[4]arene | 2,4-diaminobutanoate (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 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_3091 | task1 | 4.5051 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | Tetraethylammonium 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 Tetraethylammonium iodide (SMILES: CC[N+](CC)(CC)CC.[I-])... | eupmc | base |
t1_3616 | task1 | 3.2041 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | L-Lysine | 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 Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standar... | eupmc | base |
t1_7497 | 7498 | task1 | 7.3706 | dodeca(PEG)bambus[6]uril | Tetrabutylammonium bromide | 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(PEG)bambus[6]uril and the guest molecule Tetrabutylammonium bromide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Br-]) in aqueous solution at standard condi... | eupmc | base |
t1_8712 | task1 | 4.6096 | H+Pyridine-bisurea-receptorTFA | Tetrabutylammonium 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 H+Pyridine-bisurea-receptorTFA and the guest molecule Tetrabutylammonium chloride (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]) in aqueous solution at standar... | eupmc | base |
t1_6485 | task1 | 7.3979 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | Diquat | 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 tetrasulfonato-tetrakis(n-butyl)-calix[4]arene and the guest molecule Diquat (SMILES: C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31) in aqueous solution at standard c... | eupmc | base |
t1_4964 | task1 | 4.4914 | Cucurbit[6]uril | Sulfur hexafluoride | 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_7200 | task1 | 5 | p-Sulfonatocalix[6]arene | Tetraethylammonium 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 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_6114 | task1 | 6.8451 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | Fluorescein disodium 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 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene and the guest molecule Fluorescein disodium salt (SMILES: C1=CC=C2C(... | eupmc | base |
t1_6895 | task1 | 3.5185 | Molecular Tweezer-Sodium disulfonate | H-Lys-Ala-Ala-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 disulfonate and the guest molecule H-Lys-Ala-Ala-OH (SMILES: CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCCCN)N) in aqueous solution at standar... | eupmc | base |
t1_6413 | task1 | 3.4518 | p-sulfonatocalix[8]arene | D/L-histidine | 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[8]arene and the guest molecule D/L-histidine (SMILES: NC(C(=O)O)Cc1c[nH]cn1) in aqueous solution at standard conditions. Provide a singl... | eupmc | base |
t1_5009 | 643 | task1 | 5.1961 | p-sulfonatocalix[8]arene | 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 p-sulfonatocalix[8]arene and the guest molecule Rhodamine B (SMILES: CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]) in aqueou... | eupmc | base |
t1_6887 | task1 | 3.6444 | Molecular Tweezer-Sodium disulfonate | L-lysine 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 disulfonate and the guest molecule L-lysine hydrochloride (SMILES: C(CCN)CC(C(=O)O)N.Cl) in aqueous solution at standard conditi... | eupmc | base |
t1_8173 | task1 | 5.8261 | Cucurbit[8]uril | 1,1'-bis(4-aminophenyl)-[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_6020 | task1 | 5.5682 | p-sulfonatocalix[4]arene-(methylphenyl-substituted) | Ac-AARKSAPY-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-(methylphenyl-substituted) and the guest molecule Ac-AARKSAPY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1... | eupmc | base |
t1_8497 | task1 | 4.4082 | Zeolite Y2.55 (FAU) | Epinephrine 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 Zeolite Y2.55 (FAU) and the guest molecule Epinephrine hydrochloride (SMILES: CNCC(C1=CC(=C(C=C1)O)O)O.Cl) in aqueous solution at standard conditions. Pr... | eupmc | base |
t1_7805 | task1 | 4.5224 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | Brilliant green | 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 Brilliant green (SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC... | eupmc | base |
t1_8145 | task1 | 7.4314 | 5,11,17,23,29-pentasulfonato-31,32,33,34,35-pentakis(dodecyloxy)calix[5]arene | 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 5,11,17,23,29-pentasulfonato-31,32,33,34,35-pentakis(dodecyloxy)calix[5]arene and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccc... | eupmc | base |
t1_6390 | task1 | 3.3049 | p-sulfonatocalix[6]arene-(mono amidomethyl-substituted) | D/L-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-(mono amidomethyl-substituted) and the guest molecule D/L-Arginine (SMILES: OC(=O)C(CCCNC(=[NH2+])N)N) in aqueous solution at st... | eupmc | base |
t1_1347 | task1 | 2.0896 | β-Cyclodextrin | 7-Methoxy-8-(3-methylbut-2-enyl)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 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_6735 | task1 | 4.0086 | p-Sulfonatocalix[4]arene | butylamine (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 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_8147 | task1 | 6.9243 | Calixarene | spermine | 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 Calixarene (SMILES: CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCC(=O)OC)CC4=CC(=CC(=C4OCC(=O)OC)CC5=C(C(=CC(=C5)C(C)(C)C)C2)OCC(=O)OC)C(C)(C)C)C(C)(C)C)OCC(=O... | eupmc | base |
t1_8149 | task1 | 7.5682 | p-sulfonatocalix[6]arene-(hexakis(dodecyloxy)-substituted) | spermine | 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-(hexakis(dodecyloxy)-substituted) and the guest molecule spermine (SMILES: NCCCNCCCCNCCCN) in aqueous solution at standard condi... | eupmc | base |
t1_8148 | task1 | 7.7709 | 5,11,17,23,29-pentasulfonato-31,32,33,34,35-pentakis(dodecyloxy)calix[5]arene | spermine | 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 5,11,17,23,29-pentasulfonato-31,32,33,34,35-pentakis(dodecyloxy)calix[5]arene and the guest molecule spermine (SMILES: NCCCNCCCCNCCCN) in aqueous solutio... | eupmc | base |
t1_8693 | task1 | 3.2355 | bisurea-receptor-NMe2 | Tetrabutylammonium 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 bisurea-receptor-NMe2 and the guest molecule Tetrabutylammonium nitrate in aqueous solution at standard conditions. Provide a single numerical value.
Pu... | eupmc | base |
t1_8464 | task1 | 2.8376 | Napthalene-copper complex 1 | (2R)-2-aminopropanoic 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 Napthalene-copper complex 1 and the guest molecule (2R)-2-aminopropanoic acid in aqueous solution at standard conditions. Provide a single numerical valu... | eupmc | base |
t1_6324 | 6322 | task1 | 5.6809 | Cucurbit[8]uril | Di-Trp Gly6 target | 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_6864 | task1 | 5.5911 | p-sulfonatocalix[6]arene-(hexakis(hexyloxy) substituted) | methyl viologen diiodide | 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-(hexakis(hexyloxy) substituted) and the guest molecule methyl viologen diiodide (SMILES: C[n+]1ccc(cc1)c1cc[n+](cc1)C.[I-].[I-])... | eupmc | base |
t1_7422 | task1 | 2.6385 | β-Cyclodextrin | 4-Phenylbutanoate | 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_8093 | task1 | 3.2003 | permethylated β-cyclodextrin | 4-ami-noazobenzene | 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 permethylated β-cyclodextrin and the guest molecule 4-ami-noazobenzene in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_7677 | task1 | 3.7482 | o-Xylyleneglycoluriltetramer | 1,4-Butanediammonium | 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 o-Xylyleneglycoluriltetramer and the guest molecule 1,4-Butanediammonium (SMILES: [NH3+]CCCC[NH3+]) in aqueous solution at standard conditions. Provide a... | eupmc | base |
t1_6568 | task1 | 3.23 | p-Sulfonatocalix[4]arene | L-Leucylglycine | 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_6541 | task1 | 3.5682 | p-Sulfonatocalix[4]arene | Lysylarginine | 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_6041 | task1 | 6.3365 | p-sulfonatocalix[4]arene-(nitro-substituted) | 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-(nitro-substituted) and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[O-][N+](=O)[... | eupmc | base |
t1_9120 | task1 | 2.9699 | Oxatub[4]arene TA4 | 2-methylisoquinolin-2-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 Oxatub[4]arene TA4 and the guest molecule 2-methylisoquinolin-2-ium (SMILES: C[N+]1=CC2=CC=CC=C2C=C1) in aqueous solution at standard conditions. Provide... | eupmc | base |
t1_8027 | task1 | 4.7332 | 5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene | 6-((2-((2-amino-2-oxoethyl)amino)-2-oxoethyl)amino)-6-oxohexane-1,5-diaminium | 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 5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene and the guest molecule 6-((2-((2-amino-2-oxoethyl)amino)-2-oxoeth... | eupmc | base |
t1_6372 | task1 | 2.0374 | p-sulfonatocalix[6]arene-(mono carboxymethyl-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[6]arene-(mono carboxymethyl-substituted) and the guest molecule D/L-Leucine (SMILES: CCCC(C(=O)O)N) in aqueous solution at standard cond... | eupmc | base |
t1_5892 | task1 | 3.699 | 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid | Epinephrine,L-Adrenaline | 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-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid and the guest molecule Epinephrine,L-Adrenaline... | eupmc | base |
t1_7846 | task1 | 3.415 | Dimetoxinaphtaleneglycoluril | 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 Dimetoxinaphtaleneglycoluril and the guest molecule beta-Estradiol (SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O) in aqueous solution at standard conditio... | eupmc | base |
t1_6168 | task1 | 2.4624 | syn-Amide Naphthotube | Diethyl ether | 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 syn-Amide Naphthotube and the guest molecule Diethyl ether (SMILES: CCOCC) in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_8453 | task1 | 4.3617 | 5,11,17,23-Tetraamino-25,26,27,28-tetrahydroxycalix[4]arene | IR780 | 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-Tetraamino-25,26,27,28-tetrahydroxycalix[4]arene and the guest molecule IR780 in aqueous solution at standard conditions. Provide a single num... | eupmc | base |
t1_7940 | 7939 | task1 | 3.524 | cucurbit[7]uril-hexaethylene glycol-berberine conjugate | 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 cucurbit[7]uril-hexaethylene glycol-berberine conjugate and the guest molecule Spermine (fully protonated form) (SMILES: C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[N... | eupmc | base |
t1_5177 | task1 | 2 | 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane | Cesium 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 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCCOCC2) and the guest molecule Cesium cation (SMILES:... | eupmc | base |
t1_2957 | task1 | 4.8808 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | Hydroquinone | 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 Hydroquinone (SMILES: C1=CC(=CC=C1O)O) in aqueous solution... | eupmc | base |
t1_7779 | task1 | 0 | Cucurbit[6]uril | 1-Pentyl-3-methylmidazolium | 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_9257 | task1 | 2.8 | Cucurbit[6]uril | 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 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_6389 | task1 | 3.0983 | p-sulfonatocalix[6]arene-(mono amidomethyl-substituted) | D/L-lysine | 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-(mono amidomethyl-substituted) and the guest molecule D/L-lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard con... | eupmc | base |
t1_8018 | task1 | 5.6628 | carboxylated azocalix[4]arene | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate | 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 [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpro... | eupmc | base |
t1_91 | task1 | 6.2788 | Cucurbit[8]uril | 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 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_3458 | task1 | 2.4997 | syn-Amide Naphthotube | (2S,3S)-2,3-Dimethyloxirane | 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 syn-Amide Naphthotube and the guest molecule (2S,3S)-2,3-Dimethyloxirane in aqueous solution at standard conditions. Provide a single numerical value.
P... | eupmc | base |
t1_2398 | task1 | 4.1239 | Octa acid cavitand | cyclohexanecarboxylic 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 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_9112 | task1 | 3.9954 | Oxatub[4]arene TA4 | tetraethylazanium | 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 Oxatub[4]arene TA4 and the guest molecule tetraethylazanium (SMILES: CC[N+](CC)(CC)CC) in aqueous solution at standard conditions. Provide a single numer... | eupmc | base |
t1_6415 | task1 | 1.8751 | p-sulfonatocalix[8]arene-(carboxymethyl-substituted) | D/L-Alanine | 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[8]arene-(carboxymethyl-substituted) and the guest molecule D/L-Alanine (SMILES: CC(C(=O)O)N) in aqueous solution at standard conditions.... | eupmc | base |
t1_3368 | task1 | 1.7284 | γ-Cyclodextrin | Cinchocaine 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 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_6152 | task1 | 6.8573 | Cucurbit[8]uril | 1,1'-bis(3-aminopropyl)-4,4'-bipyridinium | 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_1524 | task1 | 2.7782 | Cyclobis(paraquat-1,4-phenylene) tetrakis(hexafluorophosphate) | Epinephrine,L-Adrenaline | 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_965 | task1 | 2.8451 | β-Cyclodextrin | ethyl 5-(6-ethyl-4-Hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)furan-2-carboxylate | 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_1690 | 1140 | task1 | 5.1515 | Cucurbit[8]uril | Biphenyl-Polyethylene-Glycol-Polymer-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 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_4230 | task1 | 2.59 | Cucurbit[6]uril | Nickel 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 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_5743 | task1 | 3.2041 | p-sulfonatocalix[4]arene-(amino-substituted) | 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[4]arene-(amino-substituted) and the guest molecule N6-Trimethyllysine (SMILES: C[N+](C)(C)CCCCC(C(=O)O)N) in aqueous solution at standar... | eupmc | base |
t1_7408 | task1 | 2.5899 | α-Cyclodextrin | Hexylamine (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 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_8039 | task1 | 4.5105 | β-Cyclodextrin | N-methyl-N0-adamantane carbomethyl-4,40-bipyridinium | 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_8359 | task1 | 1.7782 | α-Cyclodextrin | Berberine 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 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_4905 | task1 | 1.6628 | β-Cyclodextrin | (1S,2R)-(+)-2-Amino-1,2-diphenylethanol | 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_634 | task1 | 2.0043 | β-Cyclodextrin | D-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_4244 | task1 | 4.2201 | Cucurbit[6]uril | Calcium 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 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 |
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