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_1001 | 8181 | 1005 | 1660 | task1 | 5.6914 | Cucurbit[8]uril | 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[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_1184 | 8369 | task1 | 6.6894 | 6,6,19,19-tetramethyl-12,13,25,26-tetraoxo-2,6,10,15,19,23-hexaazatricyclo[22.2.0.011,14]hexacosa-1(24),11(14)-diene-6,19-diium | Sodium sulfate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 6,6,19,19-tetramethyl-12,13,25,26-tetraoxo-2,6,10,15,19,23-hexaazatricyclo[22.2.0.011,14]hexacosa-1(24),11(14)-diene-6,19-diium and the guest molecule So... | eupmc | base |
t1_9006 | task1 | 4.7324 | Zorb[4]arene | N-benzyl-N,N-dimethyl-1-phenylmethanaminium | v2 | You 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-benzyl-N,N-dimethyl-1-phenylmethanaminium (SMILES: C[N+](Cc1ccccc1)(Cc1ccccc1)C) in aqueous solution at standard co... | eupmc | base |
t1_8802 | task1 | 2.6335 | Cucurbit[5]uril | molecular nitrogen | v2 | You 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_9148 | task1 | 1.9912 | anti amine naphthotube | 2-amino-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-amino-2-phenylacetic acid (SMILES: C1=CC=C(C=C1)C(C(=O)O)N) in aqueous solution at standard conditions. P... | eupmc | base |
t1_7163 | task1 | 4.1987 | p-Sulfonatocalix[4]arene | 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 (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_5816 | task1 | 3.0294 | tetra-endo-methyl octa acid cavitand | 2,2-dimethyl-4-pentenoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetra-endo-methyl octa acid cavitand and the guest molecule 2,2-dimethyl-4-pentenoic acid in aqueous solution at standard conditions. Provide a single nu... | eupmc | base |
t1_9162 | task1 | 3.5185 | syn 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 syn amine naphthotube and the guest molecule 2-acetamido-2-phenylacetic acid in aqueous solution at standard conditions. Provide a single numerical value... | eupmc | base |
t1_7061 | task1 | 6.017 | Cucurbit[8]uril | Octyltrimethylammonium 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[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_6295 | task1 | 2.5933 | p-sulfonatocalix[4]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[4]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_5358 | task1 | 5.6096 | Uramildiacetic acid | 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 Uramildiacetic acid (SMILES: C(C(=O)O)N(CC(=O)O)C1C(=O)NC(=O)NC1=O) and the guest molecule Lithium ion (SMILES: [Li+]) in aqueous solution at standard co... | eupmc | base |
t1_6488 | task1 | 3.7574 | (2-((((10-formylanthracen-9-yl)methyl)(methyl)amino)methyl)phenyl)boronic acid | 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 (2-((((10-formylanthracen-9-yl)methyl)(methyl)amino)methyl)phenyl)boronic acid and the guest molecule Dopamine (SMILES: C1=CC(=C(C=C1CCN)O)O) in aqueous ... | eupmc | base |
t1_9128 | 7232 | task1 | 3.5899 | Cucurbit[6]uril | 5-aminovaleric 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_7014 | task1 | 3.6 | p-Sulfonatocalix[4]arene (tetrakis(2-(dimethylamino)-2-oxoethoxy)-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-Sulfonatocalix[4]arene (tetrakis(2-(dimethylamino)-2-oxoethoxy)-substituted) and the guest molecule Tetramethylammonium chloride (SMILES: C[N+](C)(C)C.... | eupmc | base |
t1_7158 | task1 | 3.6 | p-Sulfonatocalix[5]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[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_7171 | 7242 | 7196 | task1 | 4.873 | p-Sulfonatocalix[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-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_7433 | task1 | 3.0607 | β-Cyclodextrin | 1-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_7395 | task1 | 1.3711 | α-Cyclodextrin | (+/-)-2-methylbutanoate | v2 | You 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_6770 | task1 | 3.27 | p-Sulfonatothiacalix[4]arene | Benzyltrimethylammonium 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-Sulfonatothiacalix[4]arene and the guest molecule Benzyltrimethylammonium chloride (SMILES: C[N+](Cc1ccccc1)(C)C.[Cl-]) in aqueous solution at standard... | eupmc | base |
t1_9255 | task1 | 2.79 | Cucurbit[6]uril | 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 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_8053 | task1 | 5.3747 | oligoethylene glycol functionalized guanidinocalixarene | Eosin Y | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule oligoethylene glycol functionalized guanidinocalixarene and the guest molecule Eosin Y in aqueous solution at standard conditions. Provide a single numer... | eupmc | base |
t1_4010 | task1 | 2.0212 | Cucurbit[5]uril | Lithium nitrate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[5]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C1=O... | eupmc | base |
t1_7056 | task1 | 3.5051 | p-sulfonatocalix[8]arene | trans-Merocyanine | v2 | You 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-Merocyanine in aqueous solution at standard conditions. Provide a single numerical value.
Put your... | eupmc | base |
t1_7410 | task1 | 1.2923 | α-Cyclodextrin | 1-methylbutylammonium | v2 | You 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_8087 | task1 | 4.0294 | 6I-O-(8-hydroxyquinoline)-2I,31- di-O-methylhexakis(2II-VII,3II-VII,6II-VII- tri-O-methyl)-B-cyclodextrin | glycochoic 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 glycochoic acid sodium s... | eupmc | base |
t1_5991 | 5977 | task1 | 3.402 | tetra-endo-methyl octa acid cavitand | 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 tetra-endo-methyl octa acid cavitand and the guest molecule Sodium perrhenate (SMILES: [O-][Re](=O)(=O)=O.[Na+]) in aqueous solution at standard conditio... | eupmc | base |
t1_9263 | task1 | 7 | Cucurbit[8]uril | 1',1'''-(([1,1'-binaphthalene]-2,2'-diylbis(oxy))bis(hexane-6,1-diyl))bis(1-methyl-[4,4'-bipyridine]-1,1'-diium) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_6911 | task1 | 4.985 | Molecular Tweezer-lithium diphosphate | L-lysyl-L-lysyl-L-lysyl-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 Molecular Tweezer-lithium diphosphate and the guest molecule L-lysyl-L-lysyl-L-lysyl-L-lysine (SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)C... | eupmc | base |
t1_5566 | 5556 | task1 | 3.2886 | Octa acid cavitand | 4-Cyanobenzoic 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_5923 | 5910 | task1 | 2.4857 | syn-Amide Naphthotube | Oxetane | v2 | You 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 Oxetane (SMILES: C1COC1) in aqueous solution at standard conditions. Provide a single numerical value.
Put ... | eupmc | base |
t1_1282 | task1 | 3.8388 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | Acetaminophen | v2 | You 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 Acetaminophen (SMILES: CC(=O)NC1=CC=C(C=C1)O) in aqueous solution a... | eupmc | base |
t1_6473 | task1 | 4.9542 | Calix[4]arene | 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Histamine (SMILES: C1=C(NC=N1)CCN) in aqueous sol... | eupmc | base |
t1_4933 | task1 | 5.5185 | p-sulfonatocalix[8]arene | Dansylcholine | v2 | You 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 Dansylcholine in aqueous solution at standard conditions. Provide a single numerical value.
Put your fin... | eupmc | base |
t1_7531 | task1 | 2.1239 | syn-Amide Naphthotube | Oxazole | v2 | You 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 Oxazole in aqueous solution at standard conditions. Provide a single numerical value.
Put your final answer... | eupmc | base |
t1_9126 | task1 | 3.37 | Cucurbit[6]uril | 3-aminopropanoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_9099 | task1 | 5.7322 | Cucurbit[6]uril | cylopenthylmethanaminium | v2 | You 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_6197 | task1 | 7.301 | p-sulfonatocalix[4]arene-(benzoylamide-substituted) | H-ARTK(me3)QTARKSTGY-NH2 | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(benzoylamide-substituted) and the guest molecule H-ARTK(me3)QTARKSTGY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N... | eupmc | base |
t1_9194 | 9142 | task1 | 4.7256 | anti amine naphthotube | 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-phenylacetic acid (SMILES: C1=CC=C(C=C1)CC(=O)O) in aqueous solution at standard conditions. Provide a si... | eupmc | base |
t1_1924 | task1 | 3.7394 | β-Cyclodextrin | 4-(5-(4-(dimethylamino)phenyl)oxazol-2-yl)benzenesulfonate | v2 | You 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_9340 | task1 | 3.8062 | Cucurbit[8]uril | 1,2,3-benzotriazole | v2 | You 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_5946 | task1 | 1.8129 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene | 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-trimethylbenzene and the guest molecule D,L-tyrosine methyl ester hydr... | eupmc | base |
t1_7784 | task1 | 1.8451 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | 1,4-Butanediammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule 1,4-Butanediammonium (SMILES: [NH3+]CCCC[NH3+]) in aqu... | eupmc | base |
t1_6800 | task1 | 5.1004 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | neridronate | v2 | You 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 neridronate in aqueous solution at standard c... | eupmc | base |
t1_7249 | 9286 | task1 | 2.82 | Cucurbit[6]uril | glycyl-l-asparagine | v2 | You 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_6036 | task1 | 5.6776 | Cucurbit[8]uril | Met-Arg-Gly-Gly-Tyr | v2 | You 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_7679 | task1 | 5.2041 | o-Xylyleneglycoluriltetramer | 6-Azaniumylhexylazanium | v2 | You 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 6-Azaniumylhexylazanium (SMILES: C(CCC[NH3+])CC[NH3+]) in aqueous solution at standard conditions. Pr... | eupmc | base |
t1_761 | task1 | 3.2041 | β-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 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_5285 | task1 | 0.5999 | Dicyclohexano-18-Crown-6 | 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 Dicyclohexano-18-Crown-6 (SMILES: C1CCC2C(C1)OCCOCCOC3CCCCC3OCCOCCO2) and the guest molecule Lithium ion (SMILES: [Li+]) in aqueous solution at standard ... | eupmc | base |
t1_8178 | task1 | 6.4624 | Cucurbit[8]uril | 1,1'-diphenyl-[4,4'-bipyridine]-1,1'-diium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_5318 | task1 | 2.75 | Dicyclohexano-18-Crown-6 | Mercury 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 Mercury cation (SMILES: [Hg+2]) in aqueous solution at stand... | eupmc | base |
t1_6891 | 6947 | task1 | 4.7402 | Molecular Tweezer-lithium diphosphate | H-Lys-Ala-Ala-OH | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Molecular Tweezer-lithium diphosphate and the guest molecule H-Lys-Ala-Ala-OH (SMILES: CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCCCN)N) in aqueous solution at standa... | eupmc | base |
t1_6970 | task1 | 9.1553 | sodium sulfonated pillar[6]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 sodium sulfonated pillar[6]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_5574 | 5809 | task1 | 5.0896 | 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 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_2381 | task1 | 7.4843 | Cucurbit[8]uril | Camphor | v2 | You 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_6679 | task1 | 3.0492 | p-Sulfonatocalix[5]arene sodium salt | Lidocaine | v2 | You 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 sodium salt and the guest molecule Lidocaine (SMILES: CCN(CC)CC(=O)NC1=C(C=CC=C1C)C) in aqueous solution at standard conditions.... | eupmc | base |
t1_7836 | task1 | 8.2923 | Meta-ethylphenylcucurbit[6]urils | pentane-1,5-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 Meta-ethylphenylcucurbit[6]urils and the guest molecule pentane-1,5-diaminium chloride in aqueous solution at standard conditions. Provide a single numer... | eupmc | base |
t1_5871 | task1 | 6.85 | Cucurbit[8]uril | methionylphenylalanylalanine | v2 | You 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_7204 | task1 | 0.6628 | p-Sulfonatocalix[6]arene | Benzyltrimethylammonium | v2 | You 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_6497 | task1 | 4.3617 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | 1,3-Dimethylimidazolium | v2 | You 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 1,3-Dimethylimidazolium (SMILES: CN1C=C[N+](=C1)C) in aqueous solution at standard ... | eupmc | base |
t1_9179 | task1 | 2.9494 | anti amine naphthotube | Benzoic 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 Benzoic acid (SMILES: C1=CC=C(C=C1)C(=O)O) in aqueous solution at standard conditions. Provide a single num... | eupmc | base |
t1_8714 | task1 | 0.6021 | 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde | 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 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde and the guest molecule Glycine (SMILES: C(C(=O)O)N) in aqueous solution at standard conditions. Pro... | eupmc | base |
t1_7449 | task1 | 3.9098 | anti-Amide Naphthotube | 2-methyl-1,3-dioxolane | v2 | You 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-methyl-1,3-dioxolane (SMILES: CC1OCCO1) in aqueous solution at standard conditions. Provide a single nume... | eupmc | base |
t1_970 | task1 | 1.9085 | β-Cyclodextrin | 4-Hydroxy-7-methoxycoumarin | v2 | You 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_627 | task1 | 2.6021 | β-Cyclodextrin | Pyronin Y | v2 | You 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_5741 | task1 | 3.2304 | p-sulfonatocalix[4]arene-(nitro-substituted) | N6-Trimethyllysine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(nitro-substituted) and the guest molecule N6-Trimethyllysine (SMILES: C[N+](C)(C)CCCCC(C(=O)O)N) in aqueous solution at standar... | eupmc | base |
t1_8040 | task1 | 2.8549 | bis(p-sulfonatocalix[4]arenes) | homoditopic bis-4-(N-methylpyridi- nium)azobenzene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule bis(p-sulfonatocalix[4]arenes) and the guest molecule homoditopic bis-4-(N-methylpyridi- nium)azobenzene in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_7126 | task1 | 5.5786 | sulfonated pillar[5]arene | 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 sulfonated pillar[5]arene and the guest molecule Acetylcholine (SMILES: CC(=O)OCC[N+](C)(C)C) in aqueous solution at standard conditions. Provide a singl... | eupmc | base |
t1_7853 | task1 | 3.1761 | Dimetoxixylyleneglycoluril trimer | 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 Dimetoxixylyleneglycoluril trimer and the guest molecule beta-Estradiol (SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O) in aqueous solution at standard con... | eupmc | base |
t1_6855 | task1 | 11.2695 | sodium sulfonated 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 sodium sulfonated 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-... | eupmc | base |
t1_7430 | task1 | 2.6232 | β-Cyclodextrin | 1-Octylammonium | v2 | You 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_6729 | task1 | 1.6435 | 4-sulfocalix[4]arene sodium salt | 4,4'-Bipyridine | v2 | You 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_5748 | task1 | 3.9395 | Inverted Cucurbit[7]uril | 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 Inverted Cucurbit[7]uril and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard conditions. Provide a single numeric... | eupmc | base |
t1_6786 | task1 | 2.7185 | p-Sulfonatothiacalix[4]arene | 2-Aminopyridine | v2 | You 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-Aminopyridine (SMILES: C1=CC=NC(=C1)N) in aqueous solution at standard conditions. Provide a single... | eupmc | base |
t1_7009 | task1 | 3.6 | p-sulfonatocalix[4]arene-carboxymethylsubsituted | 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[4]arene-carboxymethylsubsituted and the guest molecule Tetramethylammonium (SMILES: C[N+](C)(C)C) in aqueous solution at standard condit... | eupmc | base |
t1_1799 | task1 | 3.8573 | heptakis-O-(2-hydroxypropyl)-β Cyclodextrin | 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 heptakis-O-(2-hydroxypropyl)-β Cyclodextrin and the guest molecule 6-Phenylamino-naphthalene-2-sulfonic acid anion (SMILES: C1=CC=C(C=C1)NC2=CC3=C(C=C2)C... | eupmc | base |
t1_9295 | task1 | 2.75 | α-Cyclodextrin | 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 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_134 | task1 | 6.2553 | Cucurbit[8]uril | 17-alpha-Ethinyl estradiol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_8296 | task1 | 6.1461 | Monohydroxycucurbit[7]uril | 1,4-Phenylenediamine dihydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Monohydroxycucurbit[7]uril and the guest molecule 1,4-Phenylenediamine dihydrochloride (SMILES: C1=CC(=CC=C1N)N.Cl.Cl) in aqueous solution at standard co... | eupmc | base |
t1_6479 | task1 | 3.7292 | β-Cyclodextrin | 2-amino-9-hydroxyfluorene | v2 | You 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_2723 | task1 | 1 | Cucurbit[8]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[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_8738 | task1 | 3 | Cucurbit[8]uril | chloramphenicol | v2 | You 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_5320 | task1 | 4.8998 | Dicyclohexano-18-Crown-6 | Lead 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 Lead cation (SMILES: [Pb+2]) in aqueous solution at standard... | eupmc | base |
t1_7872 | task1 | 4.8893 | tetra-endo-methyl octa acid cavitand | 4-Methylbenzoic 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-Methylbenzoic acid (SMILES: CC1=CC=C(C=C1)C(=O)O) in aqueous solution at standard condition... | eupmc | base |
t1_8438 | task1 | 4.1987 | Cucurbit[6]uril | 6-phenylpyridin-3-amine | v2 | You 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_6343 | task1 | 6.301 | Cucurbit[8]uril | Mono-methyl viologen Gly6 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_7502 | task1 | 5.1139 | dodeca(PEG)bambus[6]uril | 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 dodeca(PEG)bambus[6]uril and the guest molecule Tetramethylammonium bromide (SMILES: C[N+](C)(C)C.[Br-]) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_9067 | task1 | 6.3222 | syn oxatube | D5D2+ | v2 | You 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 D5D2+ in aqueous solution at standard conditions. Provide a single numerical value.
Put your final answer between <an... | eupmc | base |
t1_1454 | task1 | 2.4425 | Triphenylene receptor | Benzyltrimethylammonium | v2 | You 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 Benzyltrimethylammonium (SMILES: C[N+](C)(C)CC1=CC=CC=C1) in aqueous solution at standard conditions. Provid... | eupmc | base |
t1_5782 | task1 | 2.1461 | p-sulfonatocalix[4]arene-(carboxamidophenyl-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-(carboxamidophenyl-substituted) and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard cond... | eupmc | base |
t1_4013 | task1 | 3.936 | Cucurbit[5]uril | Sodium nitrate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[5]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C1=O... | eupmc | base |
t1_9169 | task1 | 2.415 | syn amine naphthotube | 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 syn amine naphthotube and the guest molecule D/L-phenylalanine (SMILES: NC(C(=O)O)Cc1ccccc1) in aqueous solution at standard conditions. Provide a single... | eupmc | base |
t1_6677 | task1 | 3.2504 | p-Sulfonatocalix[5]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 p-Sulfonatocalix[5]arene sodium salt and the guest molecule Procainamide hydrochloride (SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N.Cl) in aqueous solution at ... | eupmc | base |
t1_472 | task1 | 2.7513 | β-Cyclodextrin | (R)-10-Camphorsulfonic 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_4944 | task1 | 4.5563 | Cucurbit[6]uril | 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 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_5122 | task1 | 9.4997 | 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane | 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 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Barium cation (SMILES: [Ba+2])... | eupmc | base |
t1_6680 | task1 | 3.415 | p-Sulfonatocalix[5]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-Sulfonatocalix[5]arene sodium salt and the guest molecule Cinchocaine hydrochloride (SMILES: CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC.Cl) in aqueous s... | eupmc | base |
t1_7490 | task1 | 5.0414 | Dodecamethylbambus[6]uril | Sodium sulfide hydrate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dodecamethylbambus[6]uril (SMILES: CN1[C@H]2[C@@H](N(C1=O)C)N3CN4[C@@H]5[C@@H](N(C(=O)N5C)C)N(C4=O)CN6[C@@H]7[C@@H](N(C(=O)N7C)C)N(C6=O)CN8[C@@H]9[C@@H](... | eupmc | base |
t1_4438 | task1 | 2.433 | p-Sulfonatocalix[4]arene | Silver chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O) and t... | eupmc | base |
t1_9017 | task1 | 5.3424 | Zorb[4]arene | N-(4-chlorobenzyl)-1-(4-chlorophenyl)-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-chlorobenzyl)-1-(4-chlorophenyl)-N,N-dimethylmethanaminium in aqueous solution at standard conditions. Provide a... | eupmc | base |
t1_9352 | task1 | 7.1703 | Octamethyl substituted CB[6] | 2,2'-dipyridine.HCl | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Octamethyl substituted CB[6] and the guest molecule 2,2'-dipyridine.HCl in aqueous solution at standard conditions. Provide a single numerical value.
Pu... | eupmc | base |
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