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_2934 | task1 | 5.4624 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 1,2-Dihydroxybenzene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule 1,2-Dihydroxybenzene (SMILES: C1=CC=C(C(=C1)O)O) in aqueou... | eupmc | base |
t1_7440 | task1 | 3.3284 | β-Cyclodextrin | trans-4-methylcyclohexanol | v2 | You 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_3026 | task1 | 5.9741 | Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-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 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) and the guest molecule Acetylcholine (... | eupmc | base |
t1_6205 | task1 | 2.2148 | syn-Amide Naphthotube | 1H-1,2,4-triazole | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule syn-Amide Naphthotube and the guest molecule 1H-1,2,4-triazole in aqueous solution at standard conditions. Provide a single numerical value.
Put your fi... | eupmc | base |
t1_1464 | task1 | 2.2878 | Triphenylene receptor | Dopamine | v2 | You 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 Dopamine (SMILES: C1=CC(=C(C=C1CCN)O)O) in aqueous solution at standard conditions. Provide a single numeric... | eupmc | base |
t1_6975 | task1 | 7.4579 | carboxylate pillar[6]arene | N1,N6-dimethylhexane-1,6-diaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylate pillar[6]arene and the guest molecule N1,N6-dimethylhexane-1,6-diaminium chloride (SMILES: C[NH2+]CCCCCC[NH2+]C.[Cl-].[Cl-]) in aqueous solut... | eupmc | base |
t1_6796 | task1 | 6.9159 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | risedronate | v2 | You 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 risedronate in aqueous solution at standard c... | eupmc | base |
t1_5913 | task1 | 1.9542 | anti-Amide Naphthotube | 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 anti-Amide Naphthotube and the guest molecule Tetrahydrofuran (SMILES: C1CCOC1) in aqueous solution at standard conditions. Provide a single numerical va... | eupmc | base |
t1_6854 | task1 | 7.415 | carboxylate pillar[6]arene | N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-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 carboxylate pillar[6]arene and the guest molecule N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-diaminium iodide (SMILES: C[N+](CCCCC[N+](C)(C)C)(C)C.[I-].[I-]... | eupmc | base |
t1_7546 | task1 | 6.959 | Dodecabenzylbambus[6]uril | Chloride 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 Dodecabenzylbambus[6]uril (SMILES: C1N2[C@H]3[C@@H](N(C2=O)CN4[C@H]5[C@@H](N(C4=O)CN6[C@H]7[C@@H](N(C6=O)CN8[C@H]9[C@@H](N(C8=O)CN2[C@H]4[C@@H](N(C2=O)CN... | eupmc | base |
t1_7263 | 7278 | task1 | 2.0858 | Calix[4]arene | 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Rubidium cation (SMILES: [Rb+]) in aqueous soluti... | eupmc | base |
t1_7167 | task1 | 3.4 | p-sulfonatocalix[4]arene-carboxymethylsubsituted | p-Nitrobenzyltrimethylammonium | v2 | You 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-carboxymethylsubsituted and the guest molecule p-Nitrobenzyltrimethylammonium (SMILES: C[N+](C)(C)CC1=CC=C([N+]([O-])=O)C=C1) in... | eupmc | base |
t1_1125 | task1 | 3.5185 | Mono(6-O-a-maltosyl)-β-Cyclodextrin | 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 Mono(6-O-a-maltosyl)-β-Cyclodextrin 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-]... | eupmc | base |
t1_5374 | task1 | 6.9299 | Uramildiacetic acid | Strontium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Uramildiacetic acid (SMILES: C(C(=O)O)N(CC(=O)O)C1C(=O)NC(=O)NC1=O) and the guest molecule Strontium cation (SMILES: [Sr+2]) in aqueous solution at stand... | eupmc | base |
t1_8158 | task1 | 2.7694 | β-Cyclodextrin | Dehydrocorydaline | v2 | You 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_7048 | task1 | 8.1644 | sulfonated pillar[5]arene | Methyl viologen | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sulfonated pillar[5]arene and the guest molecule Methyl viologen (SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]) in aqueous solution at standard... | eupmc | base |
t1_6010 | task1 | 5.7505 | Octa acid cavitand | 4-bromobenzoic 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_2508 | task1 | 3.4465 | Mono[6-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]β-Cyclodextrin | Sodium taurocholate | v2 | You 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-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]β-Cyclodextrin and the guest molecule Sodium taurocholate (SMILES: CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C... | eupmc | base |
t1_7462 | task1 | 2.5441 | p-Sulfonatocalix[4]arene | 1-phenyl-2,3-diazabicyclo[2.2.2]oct-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_7345 | 7344 | 7346 | task1 | 4.2722 | p-Sulfonatocalix[6]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[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_8397 | task1 | 2.7782 | Mono(6-carboxymethylamino-6-deoxy)-β-Cyclodextrin | Safranine T | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_5683 | task1 | 2.3345 | Octa acid cavitand | Sodium periodate | v2 | You 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_8024 | task1 | 7.6902 | carboxylated azocalix[4]arene | (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-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 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methox... | eupmc | base |
t1_6203 | task1 | 2.5224 | syn-Amide Naphthotube | Imidazole | v2 | You 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 Imidazole (SMILES: C1=CN=CN1) in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_7966 | 7915 | task1 | 5.0207 | Cucurbit[8]uril | Phenyl-β-D-glucopyranoside | v2 | You 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_7327 | task1 | 3.7839 | p-Sulfonatocalix[6]arene | Fluorescein | v2 | You 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_7912 | task1 | 4.699 | Cucurbit[8]uril | 4-Nitro-D-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 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_5810 | task1 | 5.7093 | tetra-endo-methyl octa acid cavitand | (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 tetra-endo-methyl octa acid cavitand and the guest molecule (s)-(-)-citronellic acid (SMILES: CC(CCC=C(C)C)CC(=O)O) in aqueous solution at standard condi... | eupmc | base |
t1_7012 | task1 | 2.6 | p-Sulfonato calix[4]arene (bis(2-ethoxyethoxy)-substituted) | 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 p-Sulfonato calix[4]arene (bis(2-ethoxyethoxy)-substituted) and the guest molecule Tetramethylammonium chloride (SMILES: C[N+](C)(C)C.[Cl-]) in aqueous s... | eupmc | base |
t1_5749 | task1 | 4.2041 | Inverted Cucurbit[7]uril | 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 Inverted Cucurbit[7]uril and the guest molecule L-Arginine (SMILES: C(CC(C(=O)O)N)CN=C(N)N) in aqueous solution at standard conditions. Provide a single ... | eupmc | base |
t1_6814 | task1 | 7.2041 | carboxylate pillar[6]arene | cyclohexane-1,4-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 cyclohexane-1,4-diaminium chloride (SMILES: [NH3+][C@@H]1CC[C@H](CC1)[NH3+].[Cl-].[Cl-]) in aqueous sol... | eupmc | base |
t1_8085 | task1 | 3.8727 | 6I-O-(8-hydroxyquinoline)-2I,31- di-O-methylhexakis(2II-VII,3II-VII,6II-VII- tri-O-methyl)-B-cyclodextrin | deoxycholic 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 deoxycholic acid sodium ... | eupmc | base |
t1_9176 | task1 | 3.0645 | anti amine naphthotube | acetylphenylalanine | v2 | You 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 acetylphenylalanine (SMILES: OC(=O)C(Cc1ccccc1)NC(=O)C) in aqueous solution at standard conditions. Provide... | eupmc | base |
t1_9007 | task1 | 2.7193 | Zorb[4]arene | tetramethylphosphanium 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 Zorb[4]arene and the guest molecule tetramethylphosphanium cation (SMILES: C[P+](C)(C)C.[I-]) in aqueous solution at standard conditions. Provide a singl... | eupmc | base |
t1_729 | task1 | 1.9191 | β-Cyclodextrin | (S)-(-)-3-Phenyllactic 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_3712 | task1 | 2.6812 | methyl (S)-2-(l4-azaneyl)-3-(((5-((diaminomethyl)carbamoyl)-1H-pyrrol-2-yl)methyl)-l4-azaneyl)propanoate | N-Acetyl-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 methyl (S)-2-(l4-azaneyl)-3-(((5-((diaminomethyl)carbamoyl)-1H-pyrrol-2-yl)methyl)-l4-azaneyl)propanoate and the guest molecule N-Acetyl-L-aspartic acid ... | eupmc | base |
t1_6354 | task1 | 1.8129 | p-Sulfonatocalix[6]arene | 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 (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_5706 | task1 | 5.1206 | exo-Octa Acid | trans-4-methylcyclohexyl(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 exo-Octa Acid and the guest molecule trans-4-methylcyclohexyl(trimethyl)ammonium in aqueous solution at standard conditions. Provide a single numerical v... | eupmc | base |
t1_7401 | task1 | 2.9258 | α-Cyclodextrin | Heptanoate | v2 | You 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_8528 | task1 | 6.248 | Cucurbit[8]uril | Phenoxy-1,2-dioxetane | v2 | You 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_8752 | task1 | 3.9031 | Cucurbit[8]uril | propanil | v2 | You 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_8702 | task1 | 2.7634 | bisurea-receptor-NO2 | 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-NO2 and the guest molecule Tetrabutylammonium iodide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[I-]) in aqueous solution at standard conditions.... | eupmc | base |
t1_7415 | task1 | 3.0531 | α-Cyclodextrin | octan-2-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_1149 | task1 | 4.1139 | Cucurbit[8]uril | 1-Naphthyl-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_7476 | task1 | 5 | Calix[4]arene | 2,3-diazabicyclo[2.2.2]oct-2-en-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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule 2,3-diazabicyclo[2.2.2]oct-2-en-2-ium in aqueous ... | eupmc | base |
t1_8799 | task1 | 2.5563 | Cucurbit[5]uril | argon | v2 | You 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_5666 | 5655 | task1 | 5.7124 | γ-Cyclodextrin | 9-carboxytriamantane | v2 | You 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_5216 | task1 | 2 | 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol | Calcium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol and the guest molecule Calcium cation (SMILES: [Ca+2]) in aqueous solu... | eupmc | base |
t1_6374 | task1 | 1.9731 | p-sulfonatocalix[6]arene-(mono carboxymethyl-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 carboxymethyl-substituted) and the guest molecule D/L-phenylalanine (SMILES: NC(C(=O)O)Cc1ccccc1) in aqueous solution at s... | eupmc | base |
t1_6337 | task1 | 1.6335 | p-sulfonatocalix[4]arene-(mono aminoethyl-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 aminoethyl-substituted) and the guest molecule Glycine (SMILES: C(C(=O)O)N) in aqueous solution at standard conditions. Pr... | eupmc | base |
t1_6685 | task1 | 3.1903 | p-Sulfonatothiacalix[4]arene sodium salt | 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 p-Sulfonatothiacalix[4]arene sodium salt and the guest molecule Cinchocaine hydrochloride (SMILES: CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC.Cl) in aqueo... | eupmc | base |
t1_9046 | task1 | 5.6866 | Oxatub[4]arene TA4 | N,N-dimethyl-N-(4-(trifluoromethyl)benzyl)-1-(4-(trifluoromethyl)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-(trifluoromethyl)benzyl)-1-(4-(trifluoromethyl)phenyl)methanaminium (SMILES: FC(c1ccc(cc1)C[N... | eupmc | base |
t1_5979 | 6004 | task1 | 1.944 | Hexakis(2,3,6-tri-o-methyl)-alpha-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 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_7835 | task1 | 7.4116 | Meta-ethylphenylcucurbit[6]urils | 1,4-diaminobutane (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 Meta-ethylphenylcucurbit[6]urils and the guest molecule 1,4-diaminobutane (protonated form) (SMILES: [NH3+]CCCC[NH3+]) in aqueous solution at standard co... | eupmc | base |
t1_8080 | task1 | 2.2095 | permethylated β-cyclodextrin | taurocholic 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 permethylated β-cyclodextrin and the guest molecule taurocholic acid sodium salt (SMILES: [Na]OS(=O)(=O)CCNOC(=O)CCC([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@... | eupmc | base |
t1_5557 | task1 | 6.871 | 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 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_6762 | task1 | 4.1399 | 4-sulfocalix[4]arene sodium salt | 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 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_9321 | 906 | task1 | 5.7033 | Cucurbit[8]uril | 6-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_684 | task1 | 2.6034 | β-Cyclodextrin | (r)-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_6580 | task1 | 3.25 | hexasodium p-sulfonatocalix[6]arene | Triglycine | v2 | You 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 Triglycine (SMILES: C(C(=O)NCC(=O)NCC(=O)O)N) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_3473 | task1 | 1.7634 | anti-Amide Naphthotube | 7-Oxabicyclo[4.1.0]heptane | v2 | You 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 7-Oxabicyclo[4.1.0]heptane (SMILES: C1CCC2C(C1)O2) in aqueous solution at standard conditions. Provide a si... | eupmc | base |
t1_8224 | 1103 | task1 | 1.9558 | β-Cyclodextrin | 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 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_2951 | task1 | 5.1139 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 1,3-Dihydroxybenzene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule 1,3-Dihydroxybenzene (SMILES: C1=CC(=CC(=C1)O)O) in aqueou... | eupmc | base |
t1_844 | task1 | 2.2095 | β-Cyclodextrin | 3-Phenylpropanoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_1788 | task1 | 1.716 | Cucurbit[6]uril | 6-Phenylamino-naphthalene-2-sulfonic acid 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 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_7113 | task1 | 7.3838 | sodium sulfonated pillar[6]arene | Cadaverine (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 sodium sulfonated pillar[6]arene and the guest molecule Cadaverine (fully protonated form) (SMILES: [NH3+]CCCCC[NH3+]) in aqueous solution at standard co... | eupmc | base |
t1_8755 | task1 | 3.301 | Cucurbit[8]uril | Ranitidine | v2 | You 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_8358 | task1 | 2.8241 | α-Cyclodextrin | Thionin | v2 | You 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_3661 | task1 | 3.8062 | Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) | Histamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) and the guest molecule Histamine (SMILES: C1=C... | eupmc | base |
t1_8772 | task1 | 5.0607 | ExBox.4Cl | Melatonin | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule ExBox.4Cl and the guest molecule Melatonin in aqueous solution at standard conditions. Provide a single numerical value.
Put your final answer between <... | eupmc | base |
t1_6182 | task1 | 1.5441 | syn-Amide Naphthotube | Cyclohexanone | v2 | You 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 Cyclohexanone (SMILES: C1CCC(=O)CC1) in aqueous solution at standard conditions. Provide a single numerical ... | eupmc | base |
t1_9038 | task1 | 4.6767 | Oxatub[4]arene TA4 | N,N-dimethyl-N-(3-methylbenzyl)-1-(m-tolyl)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-(3-methylbenzyl)-1-(m-tolyl)methanaminium (SMILES: Cc1cccc(c1)C[N+](Cc1cccc(c1)C)(C)C) in aqueou... | eupmc | base |
t1_7658 | task1 | 6.3424 | Dodeca(4-carboxybenzyl)bambus[6]uril | Phosphorus hexafluoride ion | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dodeca(4-carboxybenzyl)bambus[6]uril and the guest molecule Phosphorus hexafluoride ion (SMILES: F[P-](F)(F)(F)(F)F) in aqueous solution at standard cond... | eupmc | base |
t1_9256 | task1 | 2.68 | Cucurbit[6]uril | 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 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_8341 | 8342 | task1 | 3.1722 | β-Cyclodextrin | 4-propan-2-ylphenol | v2 | You 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_5960 | task1 | 5 | p-Sulfonatocalix[6]arene | Insulin Human | v2 | You 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_286 | 7913 | 3607 | 77 | task1 | 3.5499 | Cucurbit[8]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 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_764 | task1 | 1.9395 | γ-Cyclodextrin | New Methylene 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 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_6757 | 6789 | task1 | 3.3334 | p-Sulfonatothiacalix[4]arene | 2,6-dimethylpyridine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatothiacalix[4]arene and the guest molecule 2,6-dimethylpyridine (SMILES: CC1=NC(=CC=C1)C) in aqueous solution at standard conditions. Provide a ... | eupmc | base |
t1_6929 | task1 | 3.7966 | Molecular Tweezer-Sodium disulfonate | L-Arginine methyl ester dihydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Molecular Tweezer-Sodium disulfonate and the guest molecule L-Arginine methyl ester dihydrochloride in aqueous solution at standard conditions. Provide a... | eupmc | base |
t1_9150 | task1 | 3.7466 | syn amine naphthotube | 2-oxo-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 syn amine naphthotube and the guest molecule 2-oxo-2-phenylacetic acid in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_1830 | task1 | 2.985 | β-Cyclodextrin | 7,8-dimethyl-1H-benzo[g]pteridine-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 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_6857 | task1 | 5.0492 | propyl sulfonated pillar[5]arene | hexane-1,6-diaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule propyl sulfonated pillar[5]arene and the guest molecule hexane-1,6-diaminium chloride (SMILES: C(CCC[NH3+])CC[NH3+].[Cl-].[Cl-]) in aqueous solution at s... | eupmc | base |
t1_7030 | task1 | 5.8122 | sulfonated pillar[7]arene | N1,N1,N6,N6-tetramethylhexane-1,6-diaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sulfonated pillar[7]arene and the guest molecule N1,N1,N6,N6-tetramethylhexane-1,6-diaminium chloride (SMILES: C[NH+](CCCCCC[NH+](C)C)C.[Cl-].[Cl-]) in a... | eupmc | base |
t1_3438 | task1 | 2.7348 | syn-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 syn-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_6438 | task1 | 1.4472 | p-sulfonatocalix[8]arene-(mono aminoethyl-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[8]arene-(mono aminoethyl-substituted) and the guest molecule Glycine (SMILES: C(C(=O)O)N) in aqueous solution at standard conditions. Pr... | eupmc | base |
t1_6049 | task1 | 5.7193 | p-sulfonatocalix[4]arene-(tosylamide-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-(tosylamide-substituted) and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[O-][N+]... | eupmc | base |
t1_5872 | task1 | 6.6021 | Cucurbit[8]uril | methionyltyrosylalanine | v2 | You 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_3213 | task1 | 6.4314 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | N-Methyl codeine | v2 | You 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-Methyl codeine (SMILES: COC1=C2O[C@@H]3[C@]45C2=C(C=C1)... | eupmc | base |
t1_5090 | task1 | 6.301 | 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane | 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 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane (SMILES: C1COCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Barium cation (SMILES: [Ba+2]) in aq... | eupmc | base |
t1_497 | task1 | 1.5051 | β-Cyclodextrin | O,O′-dibenzoyl-d-tartaric 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_7274 | 7273 | task1 | 2.0976 | 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Ammonium ion (SMILES: [NH4+]) in aqueous solution... | eupmc | base |
t1_8775 | task1 | 4.6128 | ExBox.4Cl | PDI-bis(Hex-Me2N-EtOH).2Br | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule ExBox.4Cl and the guest molecule PDI-bis(Hex-Me2N-EtOH).2Br in aqueous solution at standard conditions. Provide a single numerical value.
Put your final... | eupmc | base |
t1_8479 | task1 | 6.3222 | Trisodium 8-eicosyloxypyrene-1,3,6-trisulfonate | 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 Trisodium 8-eicosyloxypyrene-1,3,6-trisulfonate and the guest molecule spermine (SMILES: NCCCNCCCCNCCCN) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_7240 | task1 | 5.179 | p-sulfocalixmethylcalix[4]arene | Succinylcholine | v2 | You 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 Succinylcholine (SMILES: C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C) in aqueous solution at standard... | eupmc | base |
t1_6353 | task1 | 1.2304 | p-Sulfonatocalix[6]arene | 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[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_7850 | task1 | 2.9395 | Dimetoxixylyleneglycoluril trimer | Camptothecin | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dimetoxixylyleneglycoluril trimer and the guest molecule Camptothecin (SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O) in aqueous solution a... | eupmc | base |
t1_1563 | task1 | 3.9345 | Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | (+)-(1S,2S)-2-Methylamino-1-phenyl-propan-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 Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) and the guest molecule (+)-(1S,2S)-2-M... | eupmc | base |
t1_5149 | task1 | 2.26 | β-Cyclodextrin | Tert-butanol | v2 | You 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_5334 | task1 | 0.96 | Ethylenediaminetetraacetic acid | Potassium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Ethylenediaminetetraacetic acid (SMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O) and the guest molecule Potassium cation (SMILES: [K+]) in aqueous soluti... | eupmc | base |
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