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_7117 | task1 | 7.1492 | sulfonated pillar[7]arene | Rocuronium | 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 Rocuronium (SMILES: CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C) in aqueous so... | eupmc | base |
t1_5781 | task1 | 2.3222 | p-sulfonatocalix[4]arene-(cyanophenyl-substituted | 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[4]arene-(cyanophenyl-substituted and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard conditions.... | eupmc | base |
t1_7404 | task1 | 1.2355 | α-Cyclodextrin | N-methylbutan-1-aminium | 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_7527 | task1 | 2.5955 | anti-Amide Naphthotube | Pyrrole | 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 Pyrrole (SMILES: C1=CNC=C1) in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_8823 | task1 | 6.2041 | Cucurbit[8]uril | Anthracene | 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_454 | task1 | 1.2788 | β-Cyclodextrin | (1R,3S)-(+)-Camphoric 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_1056 | task1 | 3.0095 | β-Cyclodextrin | Meldola’s 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_6550 | task1 | 3.2 | p-Sulfonatocalix[4]arene | L-Valine | 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_7794 | task1 | 4.6513 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | N1,N1'-(1,4-phenylenebis(methylene))bis(propane-1,3-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 (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule N1,N1'-(1,4-phenylenebis(methylene))bis(propane-1,3-di... | eupmc | base |
t1_5956 | task1 | 11.9191 | Cucurbit[8]uril | Coumarin 6 | 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_5295 | task1 | 1.5 | Dicyclohexano-18-Crown-6 | Rubidium 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 Dicyclohexano-18-Crown-6 (SMILES: C1CCC2C(C1)OCCOCCOC3CCCCC3OCCOCCO2) and the guest molecule Rubidium cation (SMILES: [Rb+]) in aqueous solution at stand... | eupmc | base |
t1_6409 | task1 | 2.7882 | p-sulfonatocalix[8]arene | 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[8]arene and the guest molecule D/L-Aspartic acid (SMILES: [O-]C(=O)CC(C(=O)O)N) in aqueous solution at standard conditions. Provide a si... | eupmc | base |
t1_6813 | task1 | 2.87 | p-Sulfonatocalix[4]arene | 2,6-diaminohexanoate (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_5854 | task1 | 2.316 | anti-Amide Naphthotube | 1,3-dioxane | 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 1,3-dioxane (SMILES: C1CCOCO1) in aqueous solution at standard conditions. Provide a single numerical value... | eupmc | base |
t1_6763 | task1 | 2.8116 | 4-sulfocalix[4]arene sodium salt | Acetyl-D/L-Carnitine | 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_8722 | task1 | 1.0969 | 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde | propane-1,3-diamine | 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 propane-1,3-diamine in aqueous solution at standard conditions. Provide a si... | eupmc | base |
t1_5985 | task1 | 1.301 | Hexakis(2,3,6-tri-o-methyl)-alpha-cyclodextrin | Sodium trifluoromethanesulfonate | 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_9190 | task1 | 2.9782 | syn amine naphthotube | Ampicillin | 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 Ampicillin (SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C) in aqueous solution at standard cond... | eupmc | base |
t1_7458 | 6692 | task1 | 2.8292 | p-Sulfonatocalix[4]arene | 2,3-Diazabicyclo[2.2.1]-hept-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_8798 | task1 | 1.8573 | Cucurbit[5]uril | neon | 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_3631 | task1 | 3.4624 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | Histidinol | 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 Histidinol in aqueous solution at standard conditions. Provide a si... | eupmc | base |
t1_6823 | task1 | 3.26 | p-Sulfonatocalix[4]arene | ethylguanidinium | 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_7124 | task1 | 10.8663 | sodium sulfonated pillar[6]arene | Pancuronium | 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 Pancuronium (SMILES: CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)... | eupmc | base |
t1_4176 | task1 | 2.73 | Cucurbit[8]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[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_3160 | task1 | 4.6902 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | N-Methylquinuclidinium 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 N-Methylquinuclidinium iodide (SMILES: C[N+]12CCC(CC1)CC2... | eupmc | base |
t1_3507 | 3519 | task1 | 4.0914 | anti-Amide Naphthotube | 2-Phenyloxirane | 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 2-Phenyloxirane (SMILES: C1C(O1)C2=CC=CC=C2) in aqueous solution at standard conditions. Provide a single n... | eupmc | base |
t1_7132 | task1 | 5.9786 | sodium sulfonated pillar[6]arene | 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 sodium sulfonated pillar[6]arene and the guest molecule Cisatracurium (SMILES: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N... | eupmc | base |
t1_6356 | task1 | 2.2304 | p-Sulfonatocalix[6]arene | D/L-Proline | 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_6448 | task1 | 6.7959 | Cucurbit[7]uril-tetramethylrhodamine conjugate | 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 Cucurbit[7]uril-tetramethylrhodamine conjugate and the guest molecule Methyl viologen (SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]) in aqueous... | eupmc | base |
t1_8768 | task1 | 3 | Cucurbit[8]uril | sodium 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 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_5978 | 5998 | task1 | 1.7519 | α-Cyclodextrin | Sodium perrhenate | 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_6498 | 8050 | task1 | 6.6797 | 4-sulfocalix[4]arene sodium salt | 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 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_1988 | 2014 | 1977 | task1 | 4.0814 | Cucurbit[8]uril | Tetrahydrofuran | 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_6328 | task1 | 7.9243 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | phosphated tetraphenylethylene | 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 phosphated tetraphenylethylene in aqueous sol... | eupmc | base |
t1_1209 | 9334 | task1 | 4.1139 | Cucurbit[8]uril | 4-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_6496 | task1 | 3 | Cucurbit[8]uril | D/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 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_6827 | task1 | 6.1303 | carboxylate pillar[6]arene | N,N,N-trimethylhexan-1-aminium 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 carboxylate pillar[6]arene and the guest molecule N,N,N-trimethylhexan-1-aminium bromide (SMILES: CCCCCC[N+](C)(C)C.[Br-]) in aqueous solution at standar... | eupmc | base |
t1_7942 | 7941 | task1 | 3.5714 | cucurbit[7]uril-hexaethylene glycol-berberine conjugate | Pentane-1,5-diamine | 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 Pentane-1,5-diamine (SMILES: C(CCN)CCN) in aqueous solution at standard co... | eupmc | base |
t1_420 | task1 | 2.7619 | β-Cyclodextrin | N-t-Boc-L-Alanine methyl ester | 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_5928 | 5849 | task1 | 4.0758 | syn-Amide Naphthotube | 1,4-Dioxane | 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 1,4-Dioxane (SMILES: C1COCCO1) in aqueous solution at standard conditions. Provide a single numerical value.... | eupmc | base |
t1_690 | task1 | 2.6335 | β-Cyclodextrin | (s)-3-phenylbutyric 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_5539 | task1 | 1.0799 | p-Sulfonatocalix[4]arene | N6-Acetyllysine | 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_6188 | 7451 | task1 | 1.7279 | syn-Amide Naphthotube | Propylene carbonate | 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 Propylene carbonate (SMILES: CC1COC(=O)O1) in aqueous solution at standard conditions. Provide a single nume... | eupmc | base |
t1_9200 | task1 | 5.6803 | anti 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 anti 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 stan... | eupmc | base |
t1_5576 | 5568 | task1 | 3.6802 | Octa acid cavitand | 1-Hexanaminium, N,N,N-trimethyl-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 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_9133 | task1 | 3.5899 | Cucurbit[6]uril | 3-aminopropan-1-ol | 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_6832 | task1 | 9.3345 | sulfonated pillar[5]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 sulfonated pillar[5]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-].[I-]) i... | eupmc | base |
t1_6212 | task1 | 1.8921 | syn-Amide Naphthotube | 1,2-dichloroethane | 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 1,2-dichloroethane (SMILES: C(CCl)Cl) in aqueous solution at standard conditions. Provide a single numerical... | eupmc | base |
t1_5885 | task1 | 1.9638 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene | 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-triethylbenzene and the guest molecule Tyramine hydrochloride (SMILES:... | eupmc | base |
t1_8302 | 8303 | task1 | 5.7033 | Cucurbit[8]uril | N,N′-dimethyldipyridyliumethylene | 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_7627 | task1 | 6.9191 | dodecakis(5‐carboxypentyl-2‐hydroxyethylamide)bambus[6]uril | Peroxydisulfate | 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-2‐hydroxyethylamide)bambus[6]uril and the guest molecule Peroxydisulfate (SMILES: [O-]S(=O)(=O)OOS(=O)(=O)[O-]) in aqueous solu... | eupmc | base |
t1_5802 | 8045 | task1 | 4.3446 | tetra-endo-methyl octa acid cavitand | Cyclopentylacetic 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 Cyclopentylacetic acid (SMILES: C1CCC(C1)CC(=O)O) in aqueous solution at standard conditions.... | eupmc | base |
t1_1965 | task1 | 5.2967 | Cucurbit[8]uril | 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-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 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_7358 | 7359 | 7360 | task1 | 4.2119 | p-Sulfonatocalix[4]arene | trans-Ferulic 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 (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_5752 | task1 | 5.0294 | Inverted Cucurbit[7]uril | 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 Inverted Cucurbit[7]uril and the guest molecule L-Phenylalanine (SMILES: C1=CC=C(C=C1)CC(C(=O)O)N) in aqueous solution at standard conditions. Provide a ... | eupmc | base |
t1_923 | 9325 | task1 | 5.2041 | Cucurbit[8]uril | 3-Methoxy-2-naphthol | 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_6557 | task1 | 5.699 | 4-sulfocalix[4]arene sodium salt | H-Leu-Arg-Arg-Trp-Ser-Leu-Gly-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 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_9163 | task1 | 3.6866 | anti amine naphthotube | 2-acetamido-2-phenylacetic 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 anti amine naphthotube and the guest molecule 2-acetamido-2-phenylacetic acid in aqueous solution at standard conditions. Provide a single numerical valu... | eupmc | base |
t1_8086 | task1 | 3.5172 | 6I-O-(8-hydroxyquinoline)-2I,31- di-O-methylhexakis(2II-VII,3II-VII,6II-VII- tri-O-methyl)-B-cyclodextrin | cholic acid 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 6I-O-(8-hydroxyquinoline)-2I,31- di-O-methylhexakis(2II-VII,3II-VII,6II-VII- tri-O-methyl)-B-cyclodextrin and the guest molecule cholic acid sodium salt ... | eupmc | base |
t1_3899 | task1 | 1 | Guanidinium Chloride | 2-Acetamidopropanoate (Ac-L-Ala-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 Guanidinium Chloride (SMILES: C(=N)(N)N.Cl) and the guest molecule 2-Acetamidopropanoate (Ac-L-Ala-O-) in aqueous solution at standard conditions. Provid... | eupmc | base |
t1_4959 | task1 | 2.7709 | Cucurbit[6]uril | 1-heptanoic 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 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_5669 | 8433 | task1 | 3.7817 | γ-Cyclodextrin | 1-Aminodiamantane | 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_9171 | task1 | 4.1004 | syn amine naphthotube | 2-oxo-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 syn amine naphthotube and the guest molecule 2-oxo-3-phenylpropanoic acid in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_6386 | task1 | 2.7033 | p-sulfonatocalix[6]arene-(mono amidomethyl-substituted) | D/L-Tryptophan | 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-Tryptophan (SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)N) in aqueous solution a... | eupmc | base |
t1_7248 | task1 | 2.79 | Cucurbit[6]uril | l-Leucyl-l-Valine | 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_1869 | task1 | 5.6721 | Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) | Tubocurarine | 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 Tubocurarine in aq... | eupmc | base |
t1_7529 | task1 | 3.3149 | anti-Amide Naphthotube | Thiophene | 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 Thiophene (SMILES: C1=CSC=C1) in aqueous solution at standard conditions. Provide a single numerical value.... | eupmc | base |
t1_6831 | task1 | 5.444 | propyl sulfonated pillar[5]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 propyl sulfonated pillar[5]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_6024 | task1 | 4.6335 | p-sulfonatocalix[4]arene-(carboxamidophenyl-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-(carboxamidophenyl-substituted) and the guest molecule Ac-AARKSAPY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)... | eupmc | base |
t1_6578 | task1 | 3.16 | hexasodium p-sulfonatocalix[6]arene | L-leucyl-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 hexasodium p-sulfonatocalix[6]arene and the guest molecule L-leucyl-l-alanine in aqueous solution at standard conditions. Provide a single numerical valu... | eupmc | base |
t1_2475 | task1 | 4.0492 | Mono(6-amino-6-deoxy)-β-Cyclodextrin | Cholic acid, monosodium 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 Mono(6-amino-6-deoxy)-β-Cyclodextrin (SMILES: C([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]([... | eupmc | base |
t1_3198 | task1 | 4.2833 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | Morphine | 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 Morphine (SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4... | eupmc | base |
t1_2082 | task1 | 3.1461 | Cucurbit[8]uril | Tropicamide | 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_8792 | task1 | 5.3424 | Cucurbit[6]uril | 1-methyl-3-pentylimidazol-1-ium 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 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_6450 | task1 | 9.1875 | Cucurbit[7]uril-tetramethylrhodamine conjugate | P-Xylylenediamine | 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-tetramethylrhodamine conjugate and the guest molecule P-Xylylenediamine (SMILES: C1=CC(=CC=C1CN)CN) in aqueous solution at standard condi... | eupmc | base |
t1_9040 | task1 | 4.5999 | Oxatub[4]arene TA4 | N-(3-methoxybenzyl)-1-(3-methoxyphenyl)-N,N-dimethylmethanaminium | 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 N-(3-methoxybenzyl)-1-(3-methoxyphenyl)-N,N-dimethylmethanaminium (SMILES: COc1cccc(c1)C[N+](Cc1cccc(c1)OC)(C)C... | eupmc | base |
t1_6821 | task1 | 2.4 | p-Sulfonatocalix[4]arene | Guanidinium | 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_3066 | task1 | 3.3222 | Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | Isoquinoline | 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 Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane and the guest molecule Isoquinoline (SMILES: C1=CC=C2C=NC=CC2=C1) in aqueous s... | eupmc | base |
t1_6307 | task1 | 2.3243 | p-sulfonatocalix[4]arene-(mono amidomethyl-substituted) | D/L-Tryptophan | 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 amidomethyl-substituted) and the guest molecule D/L-Tryptophan (SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)N) in aqueous solution a... | eupmc | base |
t1_5532 | task1 | 2.1139 | β-Cyclodextrin | [Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium | 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_5533 | task1 | 1.4771 | γ-Cyclodextrin | [Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium | 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_8756 | task1 | 3.6812 | Cucurbit[8]uril | rotenone | 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_7813 | task1 | 6.2577 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | acridine orange H+ | 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 acridine orange H+ (SMILES: CN(C)C1=CC(NC(C(C=C/2)=C3)... | eupmc | base |
t1_7863 | task1 | 6.1139 | Dimetoxinaphtaleneglycoluril tetramer | 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 tetramer and the guest molecule beta-Estradiol (SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O) in aqueous solution at standard... | eupmc | base |
t1_7098 | task1 | 6.1303 | sulfonated pillar[7]arene | 1-Adamantylammonium 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 sulfonated pillar[7]arene and the guest molecule 1-Adamantylammonium chloride (SMILES: C1C2CC3CC1CC(C2)(C3)[NH3+].[Cl-]) in aqueous solution at standard ... | eupmc | base |
t1_9327 | 935 | task1 | 4.8976 | Cucurbit[8]uril | 2-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_5942 | task1 | 1.8573 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene | D,L-tyrosine methyl ester 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-triethylbenzene and the guest molecule D,L-tyrosine methyl ester hydro... | eupmc | base |
t1_8670 | task1 | 1.4914 | tetrakis(trimethylammonium) chloride cavitand | 1-bromopropane | 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 1-bromopropane (SMILES: CCCBr) in aqueous solution at standard conditions. Provide a... | eupmc | base |
t1_5804 | task1 | 4.3802 | tetra-endo-methyl octa acid cavitand | Trans-2-hexenoic 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 Trans-2-hexenoic acid in aqueous solution at standard conditions. Provide a single numerical ... | eupmc | base |
t1_7001 | task1 | 8.2788 | Cucurbit[8]uril | Cobaltocene 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 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_9019 | 9024 | 9023 | 9026 | 9025 | task1 | 5.6528 | Zorb[4]arene | N-(4-iodobenzyl)-1-(4-iodophenyl)-N,N-dimethylmethanaminium | 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 Zorb[4]arene and the guest molecule N-(4-iodobenzyl)-1-(4-iodophenyl)-N,N-dimethylmethanaminium (SMILES: Ic1ccc(cc1)C[N+](Cc1ccc(cc1)I)(C)C) in aqueous s... | eupmc | base |
t1_8459 | task1 | 2.7604 | Napthalene-copper complex 1 | (S)-(+)-Mandelate | 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 (S)-(+)-Mandelate (SMILES: O[C@@H](C1=CC=CC=C1)C([O-])=O) in aqueous solution at standard conditions. ... | eupmc | base |
t1_3444 | task1 | 2.1903 | syn-Amide Naphthotube | 2,2-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 2,2-Dimethyloxirane in aqueous solution at standard conditions. Provide a single numerical value.
Put your ... | eupmc | base |
t1_9338 | 1215 | task1 | 3.9614 | Cucurbit[8]uril | 4-Bromophenol | 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_6302 | task1 | 1.4771 | p-sulfonatocalix[4]arene-(mono amidomethyl-substituted) | 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-(mono amidomethyl-substituted) and the guest molecule Glycine (SMILES: C(C(=O)O)N) in aqueous solution at standard conditions. P... | eupmc | base |
t1_5784 | task1 | 2.0414 | p-sulfonatocalix[4]arene-(carboxyphenyl-substituted) | 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[4]arene-(carboxyphenyl-substituted) and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard conditio... | eupmc | base |
t1_7195 | 7162 | task1 | 4.5001 | p-Sulfonatocalix[4]arene | Benzyltriethylammonium | 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_8052 | task1 | 6.7709 | p-Sulfonatocalix[5]arene | N,N′-bis(propylenetrimethylammonium)-3,4,9,10-perylene bisimide | 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_8020 | task1 | 4.4314 | carboxylated azocalix[4]arene | Oxaliplatin | 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 Oxaliplatin (SMILES: C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+4]) in aqueous solution at stan... | eupmc | base |
t1_8015 | task1 | 5.0414 | carboxylated azocalix[4]arene | (19S)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione | 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 (19S)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(... | eupmc | base |
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