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_8006 | task1 | 2.1703 | 5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene | 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 5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at... | eupmc | base |
t1_832 | task1 | 3.1038 | β-Cyclodextrin | Cyclohexaneacetic 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_7244 | task1 | 4.0969 | p-sulfocalixmethylcalix[4]arene | Choline | v2 | You 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-sulfocalixmethylcalix[4]arene and the guest molecule Choline (SMILES: C[N+](C)(C)CCO) in aqueous solution at standard conditions. Provide a single nume... | eupmc | base |
t1_8160 | 7081 | task1 | 4.8 | Cucurbit[6]uril | 4-(2-pyridyl)aniline | v2 | You 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_7181 | 7180 | 7184 | 8094 | task1 | 3.3833 | Calix[4]arene | 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Acetyl-D/L-Carnitine (SMILES: CC(=O)OC(CC(=O)[O-]... | eupmc | base |
t1_6575 | task1 | 3.21 | hexasodium p-sulfonatocalix[6]arene | Glycyl-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 hexasodium p-sulfonatocalix[6]arene and the guest molecule Glycyl-l-valine (SMILES: CC(C)C(C(=O)O)NC(=O)CN) in aqueous solution at standard conditions. P... | eupmc | base |
t1_6581 | task1 | 3.22 | hexasodium p-sulfonatocalix[6]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 hexasodium p-sulfonatocalix[6]arene and the guest molecule Leucyl-glycyl-glycine (SMILES: CC(C)CC(C(=O)NCC(=O)NCC(=O)O)N) in aqueous solution at standard... | eupmc | base |
t1_8228 | 8230 | 8229 | 8227 | 1809 | task1 | 2.568 | β-Cyclodextrin | (R)-[1,1′-binaphthalene]-2,2′-diols | v2 | You 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_6338 | task1 | 1.9956 | p-sulfonatocalix[4]arene-(mono aminoethyl-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[4]arene-(mono aminoethyl-substituted) and the guest molecule D/L-Alanine (SMILES: CC(C(=O)O)N) in aqueous solution at standard condition... | eupmc | base |
t1_8007 | task1 | 3.8007 | 5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene | 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 5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene and the guest molecule L-Arginine (SMILES: C(CC(C(=O)O)N)CN=C(N)N... | eupmc | base |
t1_2491 | task1 | 3.3465 | Mono(6-carboxymethylamino-6-deoxy)-β-Cyclodextrin | Sodium glycocholate | v2 | You 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-carboxymethylamino-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... | eupmc | base |
t1_8019 | task1 | 2.3979 | carboxylated azocalix[4]arene | 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-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 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (SMILES: C1C(C(OC... | eupmc | base |
t1_9054 | task1 | 5.4786 | Oxatub[4]arene TA4 | N,N-dimethyl-N-(4-(methylthio)benzyl)-1-(4-(methylthio)phenyl)methanaminium | v2 | You 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,N-dimethyl-N-(4-(methylthio)benzyl)-1-(4-(methylthio)phenyl)methanaminium (SMILES: CSc1ccc(cc1)C[N+](Cc1ccc(c... | eupmc | base |
t1_6563 | task1 | 2.6435 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | Ammonium 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 tetrasulfonato-tetrakis(n-butyl)-calix[4]arene and the guest molecule Ammonium ion (SMILES: [NH4+]) in aqueous solution at standard conditions. Provide a... | eupmc | base |
t1_445 | task1 | 2.4352 | β-Cyclodextrin | (S)-3-Bromo-2-methyl-propionic acid 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_6644 | 6181 | task1 | 2.1597 | anti-Amide Naphthotube | 2,2-Dimethoxypropane | v2 | You 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 2,2-Dimethoxypropane (SMILES: CC(C)(OC)OC) in aqueous solution at standard conditions. Provide a single num... | eupmc | base |
t1_9044 | task1 | 6.1987 | Oxatub[4]arene TA4 | N,N-dimethyl-N-(4-nitrobenzyl)-1-(4-nitrophenyl)methanaminium | v2 | You 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,N-dimethyl-N-(4-nitrobenzyl)-1-(4-nitrophenyl)methanaminium (SMILES: [O-][N+](=O)c1ccc(cc1)C[N+](Cc1ccc(cc1)[... | eupmc | base |
t1_9253 | task1 | 2.38 | Cucurbit[6]uril | 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 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_4259 | task1 | 5.1703 | Cucurbit[6]uril | Iron(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 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_6185 | task1 | 2.0792 | anti-Amide Naphthotube | Thiane | v2 | You 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 Thiane (SMILES: C1CCSCC1) in aqueous solution at standard conditions. Provide a single numerical value.
Pu... | eupmc | base |
t1_355 | task1 | 1.1038 | β-Cyclodextrin | N-Acetyl-D-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 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_6380 | task1 | 3.0175 | p-sulfonatocalix[6]arene-(mono carboxymethyl-substituted) | 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[6]arene-(mono carboxymethyl-substituted) and the guest molecule D/L-histidine (SMILES: NC(C(=O)O)Cc1c[nH]cn1) in aqueous solution at sta... | eupmc | base |
t1_9036 | task1 | 5.2253 | Oxatub[4]arene TA4 | dibenzyl(dimethyl)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 Oxatub[4]arene TA4 and the guest molecule dibenzyl(dimethyl)azanium (SMILES: C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2) in aqueous solution at standard conditio... | eupmc | base |
t1_9069 | task1 | 6.2553 | syn oxatube | D6D2+ | v2 | You 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 oxatube and the guest molecule D6D2+ (SMILES: C(CC[N+]12CCN(CC1)CC2)CCC[N+]12CCN(CC1)CC2) in aqueous solution at standard conditions. Provide a singl... | eupmc | base |
t1_7199 | task1 | 4.8998 | p-Sulfonatocalix[6]arene | Tetramethylammonium | v2 | You 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_7901 | 7955 | 7893 | 8742 | task1 | 5.2007 | Cucurbit[8]uril | N-Acetyl-L-tryptophanamide | v2 | You 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_1941 | task1 | 5.2553 | Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | Acetylcholine | v2 | You 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 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) and the guest molecule Acetylcholine (SMILES: C... | eupmc | base |
t1_6672 | task1 | 4.0086 | 4-sulfocalix[4]arene sodium salt | Procainamide 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 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_6442 | task1 | 2.3181 | p-sulfonatocalix[8]arene-(mono aminoethyl-substituted) | D/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[8]arene-(mono aminoethyl-substituted) and the guest molecule D/L-phenylalanine (SMILES: NC(C(=O)O)Cc1ccccc1) in aqueous solution at stan... | eupmc | base |
t1_6385 | task1 | 2.5658 | p-sulfonatocalix[6]arene-(mono amidomethyl-substituted) | D/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[6]arene-(mono amidomethyl-substituted) and the guest molecule D/L-phenylalanine (SMILES: NC(C(=O)O)Cc1ccccc1) in aqueous solution at sta... | eupmc | base |
t1_101 | task1 | 6 | Cucurbit[8]uril | Spironolactone | v2 | You 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_3441 | task1 | 2.7931 | anti-Amide Naphthotube | 1,2-Butylene oxide | v2 | You 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 1,2-Butylene oxide (SMILES: CCC1CO1) in aqueous solution at standard conditions. Provide a single numerical... | eupmc | base |
t1_7032 | task1 | 7.0531 | carboxylate pillar[5]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[5]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_6284 | task1 | 2.8932 | p-Sulfonatocalix[4]arene | 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 (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_7791 | task1 | 1.5798 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | 1,4-diaminobenzene | v2 | You 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 1,4-diaminobenzene (SMILES: Nc1ccc(cc1)N) in aqueous s... | eupmc | base |
t1_991 | task1 | 5.301 | Cucurbit[8]uril | PDI-Bis(Et-Me2N-Et-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 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_7424 | task1 | 1.5798 | β-Cyclodextrin | 3-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_6844 | task1 | 4.0719 | sulfobutylether7-β-cyclodextrin | 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 sulfobutylether7-β-cyclodextrin and the guest molecule 1-Adamantanamine (SMILES: C1C2CC3CC1CC(C2)(C3)N) in aqueous solution at standard conditions. Provi... | eupmc | base |
t1_6965 | 8406 | task1 | 3.0396 | Molecular Tweezer-sodium dimethylphosphonate | Arginylglycylaspartic 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 Molecular Tweezer-sodium dimethylphosphonate and the guest molecule Arginylglycylaspartic acid (SMILES: C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)N)CN=C(N)N) in... | eupmc | base |
t1_9018 | task1 | 5.5315 | Zorb[4]arene | N-(4-bromobenzyl)-1-(4-bromophenyl)-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-bromobenzyl)-1-(4-bromophenyl)-N,N-dimethylmethanaminium (SMILES: Brc1ccc(cc1)C[N+](Cc1ccc(cc1)Br)(C)C) in aqueo... | eupmc | base |
t1_3555 | 2084 | task1 | 6.6021 | Cucurbit[8]uril | Tropicamide (protonated) | v2 | You 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_9008 | task1 | 2.5428 | Zorb[4]arene | trimethylsulfanium | v2 | You 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 trimethylsulfanium (SMILES: C[S+](C)C) in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_6469 | task1 | 5.4314 | Calix[4]arene | 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Pentane-1,5-diamine (SMILES: C(CCN)CCN) in aqueou... | eupmc | base |
t1_9305 | task1 | 2.9 | Cucurbit[6]uril | Glycylglycine | v2 | You 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_6371 | task1 | 1.8388 | p-sulfonatocalix[6]arene-(mono 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[6]arene-(mono carboxymethyl-substituted) and the guest molecule D/L-Alanine (SMILES: CC(C(=O)O)N) in aqueous solution at standard condit... | eupmc | base |
t1_758 | task1 | 2.0682 | β-Cyclodextrin | (S)-(-)-Propranolol 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_7203 | task1 | 4.4997 | p-Sulfonatocalix[6]arene | 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-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_6663 | 6662 | task1 | 4.6016 | p-Sulfonatocalix[6]arene | Norfloxacin | v2 | You 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_7665 | 2147 | 7660 | 7624 | task1 | 6.6391 | Dodeca(4-carboxybenzyl)bambus[6]uril | Iodide anion | v2 | You 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 Iodide anion (SMILES: [I-]) in aqueous solution at standard conditions. Provide a single nume... | eupmc | base |
t1_7103 | task1 | 4.4928 | sulfonated pillar[5]arene | Tetramethylammonium 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 sulfonated pillar[5]arene and the guest molecule Tetramethylammonium bromide (SMILES: C[N+](C)(C)C.[Br-]) in aqueous solution at standard conditions. Pro... | eupmc | base |
t1_7917 | task1 | 3 | Cucurbit[8]uril | Penicillin G | v2 | You 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_6771 | task1 | 1.3222 | p-Sulfonatothiacalix[4]arene | 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 p-Sulfonatothiacalix[4]arene and the guest molecule Acetyl-D/L-Carnitine (SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C) in aqueous solution at standard condi... | eupmc | base |
t1_6393 | task1 | 2.1004 | p-sulfonatocalix[6]arene-(mono aminoethyl-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[6]arene-(mono aminoethyl-substituted) and the guest molecule D/L-Alanine (SMILES: CC(C(=O)O)N) in aqueous solution at standard condition... | eupmc | base |
t1_484 | task1 | 1.9294 | β-Cyclodextrin | (1R,2R)-trans-1,2-Cyclohexanediol | v2 | You 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_6470 | task1 | 3.4472 | Calix[4]arene | 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule D/L-Arginine (SMILES: OC(=O)C(CCCNC(=[NH2+])N)N) ... | eupmc | base |
t1_321 | 577 | task1 | 3.5521 | Cucurbit[8]uril | Gly-Gly-Trp | v2 | You 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_8340 | 8339 | task1 | 4.247 | β-Cyclodextrin | 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]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 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_5313 | task1 | 1.6 | Dicyclohexano-18-Crown-6 | Dimercury(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 Dicyclohexano-18-Crown-6 (SMILES: C1CCC2C(C1)OCCOCCOC3CCCCC3OCCOCCO2) and the guest molecule Dimercury(2+) (SMILES: [Hg+].[Hg+]) in aqueous solution at s... | eupmc | base |
t1_1506 | task1 | 2.2041 | Triphenylene receptor | L-Tryptophan 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 Triphenylene receptor and the guest molecule L-Tryptophan methyl ester (SMILES: COC(=O)C(CC1=CNC2=CC=CC=C21)N) in aqueous solution at standard conditions... | eupmc | base |
t1_8448 | 6877 | 8167 | 8166 | 8450 | 6943 | 6875 | task1 | 4.7635 | Molecular Tweezer-lithium diphosphate | N-acetyl-L-lysine 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 Molecular Tweezer-lithium diphosphate and the guest molecule N-acetyl-L-lysine methyl ester hydrochloride (SMILES: CC(=O)NC(CCCCN)C(=O)OC.Cl) in aqueous ... | eupmc | base |
t1_411 | task1 | 2.5933 | β-Cyclodextrin | N-Boc-D-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 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_8676 | 8679 | task1 | 2.0422 | tetrakis(trimethylammonium) chloride cavitand | 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 tetrakis(trimethylammonium) chloride cavitand and the guest molecule Sodium chloride (SMILES: [Na+].[Cl-]) in aqueous solution at standard conditions. Pr... | eupmc | base |
t1_601 | task1 | 2.1492 | β-Cyclodextrin | (S)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)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 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_8794 | task1 | 4 | Cucurbit[6]uril | 1-heptyl-3-methylimidazol-3-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_6657 | 7365 | task1 | 2.351 | p-sulfonatocalix[8]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[8]arene and the guest molecule trans-Ferulic acid (SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_7151 | 7152 | task1 | 4.0016 | p-Sulfonatocalix[4]arene | 1,4-Diazepane | v2 | You 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_6691 | task1 | 2.7243 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | Tetramethylammonium 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 tetrasulfonato-tetrakis(n-butyl)-calix[4]arene and the guest molecule Tetramethylammonium chloride (SMILES: C[N+](C)(C)C.[Cl-]) in aqueous solution at st... | eupmc | base |
t1_3392 | 3394 | task1 | 2.5548 | Cucurbit[6]uril | Ethylamine (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[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_6803 | task1 | 7.9823 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | rose bengal | v2 | You 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 rose bengal (SMILES: Clc1c(Cl)c(Cl)c(c(c1Cl)C... | eupmc | base |
t1_6350 | task1 | 6.2041 | Cucurbit[8]uril | tri-methyl viologen 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_3210 | 3187 | task1 | 5.7223 | Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | 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 Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane and the guest molecule Adamantan-1-yl-trimethyl-ammonium (SMILES: C[N+](C)(C)C... | eupmc | base |
t1_68 | 104 | task1 | 5.2899 | Cucurbit[8]uril | Cholic 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[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_460 | 463 | task1 | 3.4029 | β-Cyclodextrin | (1R,E)-(+)-Camphorquinone 3-oxime | v2 | You 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_8331 | 8330 | task1 | 3.3883 | sulfobutylether7-β-cyclodextrin | Neutral red 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 sulfobutylether7-β-cyclodextrin and the guest molecule Neutral red hydrochloride (SMILES: CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N.Cl) in aqueous solution ... | eupmc | base |
t1_4266 | task1 | 4.1614 | Cucurbit[6]uril | Lanthanum chloride heptahydrate | v2 | You 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_2689 | task1 | 1 | Cucurbit[6]uril | 1,2-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_5010 | 5016 | 5011 | 5015 | 5013 | task1 | 7.0185 | Cucurbit[8]uril | 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 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_5643 | task1 | 1.3703 | tetra-endo-methyl octa acid cavitand | 4-Bromoadamantane-1-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 tetra-endo-methyl octa acid cavitand and the guest molecule 4-Bromoadamantane-1-carboxylic acid (SMILES: C1C2CC3CC(C2)(CC1C3Br)C(=O)O) in aqueous solutio... | eupmc | base |
t1_6545 | task1 | 3.0792 | p-Sulfonatocalix[6]arene | Arginylarginine | v2 | You 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_6810 | task1 | 2.26 | p-Sulfonatocalix[4]arene | 5-aminopentanoate | v2 | You 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_2483 | task1 | 3.6057 | Mono(6-carboxymethylamino-6-deoxy)-β-Cyclodextrin | Sodium deoxycholate | v2 | You 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-carboxymethylamino-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... | eupmc | base |
t1_9300 | 9301 | task1 | 3.1801 | α-Cyclodextrin | 6-aminohexanoic 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 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_4145 | task1 | 1.69 | Cucurbit[8]uril | Lithium 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_6435 | task1 | 2.8254 | p-sulfonatocalix[8]arene-(mono cyanomethyl-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[8]arene-(mono cyanomethyl-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_3374 | 3348 | task1 | 4.2021 | β-Cyclodextrin | Valethamate 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 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_6908 | task1 | 6.5051 | Amphipilic Cholin-alkyl-subsituted Calix[5]arene | 8-(phenylamino)naphthalene-1-sulfonic 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 Amphipilic Cholin-alkyl-subsituted Calix[5]arene and the guest molecule 8-(phenylamino)naphthalene-1-sulfonic acid (SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=... | eupmc | base |
t1_2704 | task1 | 1 | Cucurbit[6]uril | (Aminomethyl)trimethylsilane | v2 | You 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_7243 | task1 | 4.1553 | p-Sulfonatocalix[5]arene | Choline | v2 | You 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_6377 | task1 | 2.2253 | p-sulfonatocalix[6]arene-(mono carboxymethyl-substituted) | D/L-Serine | v2 | You 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-Serine (SMILES: OCC(C(=O)O)N) in aqueous solution at standard condit... | eupmc | base |
t1_3307 | task1 | 2.4014 | α-Cyclodextrin | Tetracaine 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 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_7343 | 7342 | task1 | 4.214 | p-Sulfonatocalix[4]arene | Baicalin | v2 | You 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_3079 | task1 | 4.6532 | Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | 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 Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane and the guest molecule 2-methylisoquinolin-2-ium (SMILES: C[N+]1=CC2=CC=CC=C2C... | eupmc | base |
t1_7681 | task1 | 3.1139 | o-Xylyleneglycoluriltetramer | Pentylamine (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 o-Xylyleneglycoluriltetramer and the guest molecule Pentylamine (protonated form) (SMILES: CCCCC[NH3+]) in aqueous solution at standard conditions. Provi... | eupmc | base |
t1_5693 | 5685 | task1 | 1.7075 | Octa acid cavitand | Sodium dichloroacetate | v2 | You 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_3965 | 3968 | 5442 | 5446 | 3974 | 3971 | 5444 | 5448 | 3983 | task1 | 2.2261 | Cucurbit[6]uril | Cyclohexanemethylamine | v2 | You 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_814 | task1 | 2.3424 | β-Cyclodextrin | 2-(benzyloxy)acetaldehyde | v2 | You 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_7442 | task1 | 2.3802 | hexasodium p-sulfonatocalix[6]arene | 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 hexasodium p-sulfonatocalix[6]arene and the guest molecule Fluconazole in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_5895 | task1 | 0.8055 | 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid | 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 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid and the guest molecule L-Lysine (SMILES: C(CCN)... | eupmc | base |
t1_8597 | 8532 | 8598 | 8596 | 8870 | 8874 | 8599 | 8869 | task1 | 6.8654 | Cucurbit[8]uril | 1-Adamantanol | v2 | You 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_8175 | task1 | 6.5911 | Cucurbit[8]uril | 1,1'-bis(4-methoxyphenyl)-[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 |
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