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_2366 | task1 | 1.1206 | p-Sulfonatocalix[6]arene | 6,7-diazabicyclo(3.2.2)non-6-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[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_2496 | task1 | 3.1212 | Mono(6-carboxymethylamino-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-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_6388 | task1 | 2.3711 | p-sulfonatocalix[6]arene-(mono amidomethyl-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 amidomethyl-substituted) and the guest molecule D/L-Serine (SMILES: OCC(C(=O)O)N) in aqueous solution at standard conditio... | eupmc | base |
t1_3642 | task1 | 4.2788 | Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) | 1,4-Diaminobutane | v2 | You 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 1,4-Diaminobutane in aq... | eupmc | base |
t1_3625 | task1 | 6 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | Agmatine | v2 | You 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 Agmatine (SMILES: C(CCN=C(N)N)CN) in aqueous solution at standard c... | eupmc | base |
t1_143 | task1 | 5 | Cucurbit[8]uril | 7-Dehydrocholesterol | v2 | You 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_2378 | task1 | 5.7672 | Cucurbit[8]uril | 6,7-diazabicyclo(3.2.2)non-6-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 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_6333 | task1 | 1.8162 | p-Sulfonatocalix[4]arene | Trimethylamine N-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 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_1802 | task1 | 2.3979 | Octa-(6-O-(1-ethoxypropan-2-ol))-γ-Cyclodextrine | 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 Octa-(6-O-(1-ethoxypropan-2-ol))-γ-Cyclodextrine and the guest molecule 6-Phenylamino-naphthalene-2-sulfonic acid anion (SMILES: C1=CC=C(C=C1)NC2=CC3=C(C... | eupmc | base |
t1_6260 | task1 | 1.8451 | 5,11,17,23-Tetrakis-(hydroxymethoxyphosphoryl)- 25,26,27,28-tetrapropoxycalix[4]arene Tetralithium Salt | 2-phenylethylamine 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 5,11,17,23-Tetrakis-(hydroxymethoxyphosphoryl)- 25,26,27,28-tetrapropoxycalix[4]arene Tetralithium Salt and the guest molecule 2-phenylethylamine hydroch... | eupmc | base |
t1_8730 | task1 | 3.0792 | Cucurbit[8]uril | 4-ethylphenol | v2 | You 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_5950 | task1 | 1 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene | Epinephrine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene and the guest molecule Epinephrine hydrochloride (SMI... | eupmc | base |
t1_5033 | task1 | 2.5 | 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane | Magnesium 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 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane (SMILES: C1COCCN2CCOCCN1CCOCCOCC2) and the guest molecule Magnesium cation (SMILES: [Mg+2]) in aqueous... | eupmc | base |
t1_5376 | task1 | 6.1303 | Uramildiacetic acid | 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 Uramildiacetic acid (SMILES: C(C(=O)O)N(CC(=O)O)C1C(=O)NC(=O)NC1=O) and the guest molecule Barium cation (SMILES: [Ba+2]) in aqueous solution at standard... | eupmc | base |
t1_6613 | task1 | 4.5315 | p-sulfonatocalix[8]arene | 2-nitrobenzylmethylethercholine | v2 | You 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 2-nitrobenzylmethylethercholine in aqueous solution at standard conditions. Provide a single numerical va... | eupmc | base |
t1_430 | task1 | 3.5752 | β-Cyclodextrin | (R)-3-Bromo-8-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_5779 | task1 | 3.3222 | p-sulfonatocalix[4]arene-(cyanophenyl-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-(cyanophenyl-substituted and the guest molecule N6-Trimethyllysine (SMILES: C[N+](C)(C)CCCCC(C(=O)O)N) in aqueous solution at st... | eupmc | base |
t1_4426 | task1 | 2.143 | p-Sulfonatocalix[4]arene | 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 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_3154 | task1 | 3.5911 | Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | Acetylcholine 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 Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane and the guest molecule Acetylcholine chloride (SMILES: CC(=O)OCC[N+](C)(C)C.[C... | eupmc | base |
t1_7525 | task1 | 2.1732 | anti-Amide Naphthotube | Furan | v2 | You 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 Furan (SMILES: C1=COC=C1) in aqueous solution at standard conditions. Provide a single numerical value.
Pu... | eupmc | base |
t1_1066 | task1 | 2.8762 | Mono[2-O-(2-hydroxyethyl)]-β-CD | Brilliant cresyl 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 Mono[2-O-(2-hydroxyethyl)]-β-CD and the guest molecule Brilliant cresyl blue in aqueous solution at standard conditions. Provide a single numerical value... | eupmc | base |
t1_5198 | task1 | 2 | 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol | Sodium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol and the guest molecule Sodium cation (SMILES: [Na+]) in aqueous soluti... | eupmc | base |
t1_9151 | task1 | 3.3711 | anti 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 anti amine naphthotube and the guest molecule 2-oxo-2-phenylacetic acid in aqueous solution at standard conditions. Provide a single numerical value.
Pu... | eupmc | base |
t1_1519 | task1 | 3.1703 | Cyclobis(paraquat-1,4-phenylene) tetrakis(hexafluorophosphate) | L-Noradrenaline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cyclobis(paraquat-1,4-phenylene) tetrakis(hexafluorophosphate) (SMILES: C1C2=CC=C(C[N+]3=CC=C(C=C3)C4=CC=[N+](CC5=CC=C(C[N+]6=CC=C(C=C6)C7=CC=[N+]1C=C7)C... | eupmc | base |
t1_7205 | task1 | 4.8 | p-Sulfonatocalix[6]arene | Benzyltriethylammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_5190 | task1 | 6 | 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane | 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 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCCOCC2) and the guest molecule Barium cation (SMILES:... | eupmc | base |
t1_8013 | task1 | 6.301 | carboxylated azocalix[4]arene | 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 carboxylated azocalix[4]arene and the guest molecule Camptothecin (SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O) in aqueous solution at st... | eupmc | base |
t1_5182 | task1 | 2 | 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane | 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 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCCOCC2) and the guest molecule Calcium cation (SMILES... | eupmc | base |
t1_405 | task1 | 1.8513 | β-Cyclodextrin | O-Benzyl-D-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 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_4447 | task1 | 3.7451 | p-Sulfonatocalix[4]arene | Nickel chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_1448 | task1 | 1.9731 | Triphenylene receptor | 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 Triphenylene receptor and the guest molecule Acetylcholine (SMILES: CC(=O)OCC[N+](C)(C)C) in aqueous solution at standard conditions. Provide a single nu... | eupmc | base |
t1_6437 | task1 | 2.8195 | p-sulfonatocalix[8]arene-(mono cyanomethyl-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[8]arene-(mono cyanomethyl-substituted) and the guest molecule D/L-histidine (SMILES: NC(C(=O)O)Cc1c[nH]cn1) in aqueous solution at stand... | eupmc | base |
t1_3538 | task1 | 4.4683 | Cucurbit[8]uril | L-tyrosyl-L-alanyl-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 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_6933 | task1 | 4.2253 | Molecular Tweezer-lithium diphosphate | Cyclo(Arg-Gly-Asp-D-Phe-Val) | v2 | You 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 Cyclo(Arg-Gly-Asp-D-Phe-Val) in aqueous solution at standard conditions. Provide a single nu... | eupmc | base |
t1_6736 | task1 | 3.81 | p-Sulfonatocalix[4]arene | 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 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_3613 | task1 | 6 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | 1,4-Diaminobutane | v2 | You 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 1,4-Diaminobutane in aqueous solution at standard conditions. Provi... | eupmc | base |
t1_6252 | task1 | 2.5403 | 5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt | L-Noradrenaline | v2 | You 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-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt and the guest molecule L-Noradren... | eupmc | base |
t1_4188 | task1 | 3.44 | Cucurbit[8]uril | Ytterbium(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[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_579 | task1 | 1.0338 | β-Cyclodextrin | (R)-(-)-alpha-Methoxyphenylacetic 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_8295 | task1 | 8.0792 | Monohydroxycucurbit[7]uril | pentane-1,5-diamine 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 pentane-1,5-diamine dihydrochloride (SMILES: C(CCN)CCN.Cl.Cl) in aqueous solution at standard condition... | eupmc | base |
t1_7429 | task1 | 1.8808 | β-Cyclodextrin | 1-Methylhexylammonium | v2 | You 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_6261 | task1 | 1.8573 | 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene | Benzylamine 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 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene and the guest molecule Benzylamine hydrochloride (SMILES: C1=CC=C(C=C1)CN... | eupmc | base |
t1_7524 | task1 | 2.6928 | syn-Amide Naphthotube | Furan | v2 | You 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 Furan (SMILES: C1=COC=C1) in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_3184 | task1 | 5.5563 | Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | (6S,11R,12R)-6,11-dihydro-6,11-[1,2]epicyclopentapyrido[1,2-b]isoquinolin-5-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 (6S,11R,12R)-6,11-dihydro-6,11-[1,2]epicyclopentapyrido... | eupmc | base |
t1_1091 | task1 | 3.4814 | Mono[2-O-(2-hydroxypropyl)]-β-Cyclodextrin | 6-(p-toluidino)-2-naphthalenesulfonic 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 Mono[2-O-(2-hydroxypropyl)]-β-Cyclodextrin and the guest molecule 6-(p-toluidino)-2-naphthalenesulfonic acid sodium salt (SMILES: CC1=CC=C(C=C1)NC2=CC3=C... | eupmc | base |
t1_6444 | task1 | 2.9854 | p-sulfonatocalix[8]arene-(mono aminoethyl-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 aminoethyl-substituted) and the guest molecule D/L-lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard cond... | eupmc | base |
t1_7206 | task1 | 4.8 | p-Sulfonatocalix[6]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[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_3408 | task1 | 2.1761 | Cucurbit[6]uril | Acetic 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_9004 | task1 | 3.6721 | Zorb[4]arene | tetramethylammonium hexafluorophosphate(V) | v2 | You 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 tetramethylammonium hexafluorophosphate(V) in aqueous solution at standard conditions. Provide a single numerical val... | eupmc | base |
t1_1796 | task1 | 3.1303 | 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 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_3365 | task1 | 2.5263 | γ-Cyclodextrin | Chlorpromazine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule γ-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_2069 | task1 | 9.9138 | Cucurbit[8]uril | (Trimethylamino)methyl)ferrocene | v2 | You 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_7059 | task1 | 5.5798 | Cucurbit[8]uril | Hexyltrimethylammonium 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_4037 | task1 | 4.9697 | Cucurbit[5]uril | Strontium 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_6198 | task1 | 6.5051 | p-sulfonatocalix[4]arene-(bromoamide-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-(bromoamide-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)C... | eupmc | base |
t1_4384 | task1 | 3.2 | 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane | Sodium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane (SMILES: C1COCCN2CCOCCN1CCOCCOCC2) and the guest molecule Sodium cation (SMILES: [Na+]) in aqueous sol... | eupmc | base |
t1_6559 | task1 | 6.3979 | 4-sulfocalix[4]arene sodium salt | H-Trp-Lys-Arg-Thr-Leu-Arg-Arg-Leu-OH | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4-sulfocalix[4]arene sodium salt (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)[O-])O)O)S(=O)(=O)O)S(=O)(... | eupmc | base |
t1_3748 | task1 | 1.7324 | Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(methylene))tetrakis(phosphonate) | Ethanolamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(... | eupmc | base |
t1_5284 | task1 | 2 | 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane | Lithium ion | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCCOCC2) and the guest molecule Lithium ion (SMILES: [... | eupmc | base |
t1_7833 | task1 | 6.5289 | Meta-ethylphenylcucurbit[6]urils | butylammonium | v2 | You 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 butylammonium (SMILES: CCCC[NH3+]) in aqueous solution at standard conditions. Provide a single n... | eupmc | base |
t1_5936 | task1 | 3.0492 | β-Cyclodextrin | Oxazine 1 | v2 | You 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_8082 | task1 | 3.6355 | 6I-O-(1-naphtholxy)-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-(1-naphtholxy)-2I,31-di-O- methylhexakis(2II-VII,3II-VII,6II-VII-tri-O-methyl)-B-cyclodextrin and the guest molecule deoxycholic acid sodium salt (S... | eupmc | base |
t1_8689 | task1 | 3.659 | bisurea-receptor-tBu | Tetrabutylammonium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule bisurea-receptor-tBu and the guest molecule Tetrabutylammonium chloride (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]) in aqueous solution at standard conditio... | eupmc | base |
t1_9092 | task1 | 5 | Cucurbit[6]uril | butylamine (protonated form) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_3925 | task1 | 3.2068 | 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | 2-Acetamidopropanoate (Ac-L-Ala-O-) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium and the guest molecule 2-Acetamidopropanoate (Ac-L-Ala-O-) in aqueous solu... | eupmc | base |
t1_6787 | task1 | 2.4654 | p-Sulfonatothiacalix[4]arene | 4-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 4-Aminopyridine in aqueous solution at standard conditions. Provide a single numerical value.
Put yo... | eupmc | base |
t1_6574 | task1 | 3.47 | hexasodium p-sulfonatocalix[6]arene | Glycyl-l-alanine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule hexasodium p-sulfonatocalix[6]arene and the guest molecule Glycyl-l-alanine (SMILES: CC(C(=O)O)NC(=O)CN) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_3896 | task1 | 2.8325 | 1-[5-(carbamoylmethylcarbamoyl)-1h-pyrrole-2-ylcarbonyl]guanidinium | 2-Acetamidopropanoate (Ac-L-Ala-O-) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 1-[5-(carbamoylmethylcarbamoyl)-1h-pyrrole-2-ylcarbonyl]guanidinium and the guest molecule 2-Acetamidopropanoate (Ac-L-Ala-O-) in aqueous solution at sta... | eupmc | base |
t1_2717 | task1 | 1 | Cucurbit[8]uril | 3-trimethylsilylpropionic -2,2,3,3-d4-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_7259 | task1 | 3.9 | Deprotonated calix[4]resorcinarene | 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 Deprotonated calix[4]resorcinarene and the guest molecule Choline (SMILES: C[N+](C)(C)CCO) in aqueous solution at standard conditions. Provide a single n... | eupmc | base |
t1_745 | task1 | 2.6454 | β-Cyclodextrin | Toluidine Blue O | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6176 | task1 | 1.8129 | syn-Amide Naphthotube | N-ethylacetamide | v2 | You 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 N-ethylacetamide (SMILES: CCNC(=O)C) in aqueous solution at standard conditions. Provide a single numerical ... | eupmc | base |
t1_7010 | task1 | 2.6 | p-Sulfonatocalix[4]arene bis(carboxymethoxy)-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 bis(carboxymethoxy)-substituted and the guest molecule Tetramethylammonium chloride (SMILES: C[N+](C)(C)C.[Cl-]) in aqueous solu... | eupmc | base |
t1_4339 | task1 | 3.83 | p-Sulfonatocalix[4]arene | Europium(III) chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O) and t... | eupmc | base |
t1_693 | task1 | 2.6128 | β-Cyclodextrin | 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_6567 | task1 | 3.22 | p-Sulfonatocalix[4]arene | Glycyl-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_6573 | task1 | 3.3 | hexasodium p-sulfonatocalix[6]arene | 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 hexasodium p-sulfonatocalix[6]arene and the guest molecule Glycylglycine (SMILES: C(C(=O)NCC(=O)O)N) in aqueous solution at standard conditions. Provide ... | eupmc | base |
t1_8032 | task1 | 7.2788 | Guanidinocalix[5]arene pentadodecyl ether | 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 Guanidinocalix[5]arene pentadodecyl ether and the guest molecule Fluorescein in aqueous solution at standard conditions. Provide a single numerical value... | eupmc | base |
t1_4170 | task1 | 3.95 | Cucurbit[8]uril | Barium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[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_738 | task1 | 1.5563 | β-Cyclodextrin | (S)-(+)-2-Phenylpropionic 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_6430 | task1 | 1.9494 | p-sulfonatocalix[8]arene-(mono cyanomethyl-substituted) | D/L-Leucine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[8]arene-(mono cyanomethyl-substituted) and the guest molecule D/L-Leucine (SMILES: CCCC(C(=O)O)N) in aqueous solution at standard condit... | eupmc | base |
t1_6433 | task1 | 2.2529 | p-sulfonatocalix[8]arene-(mono cyanomethyl-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 cyanomethyl-substituted) and the guest molecule D/L-phenylalanine (SMILES: NC(C(=O)O)Cc1ccccc1) in aqueous solution at sta... | eupmc | base |
t1_1560 | task1 | 3.0414 | Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | 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 Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) and the guest molecule Acetaminophen (... | eupmc | base |
t1_1894 | task1 | 3.8881 | β-Cyclodextrin | 1-(Phenoxathiin-3-yl)ethan-1-one | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_4217 | task1 | 3.79 | Cucurbit[6]uril | Ammonium 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_4336 | task1 | 3.82 | p-Sulfonatocalix[4]arene | Samarium(III) chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O) and t... | eupmc | base |
t1_6387 | task1 | 3.4007 | p-sulfonatocalix[6]arene-(mono amidomethyl-substituted) | D/L-Aspartic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[6]arene-(mono amidomethyl-substituted) and the guest molecule D/L-Aspartic acid (SMILES: [O-]C(=O)CC(C(=O)O)N) in aqueous solution at st... | eupmc | base |
t1_4432 | task1 | 2.4031 | p-Sulfonatocalix[4]arene | Rubidium 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_7436 | task1 | 3.6439 | β-Cyclodextrin | Cyclooctanol | v2 | You 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_6263 | task1 | 1 | 5,11,17,23-Tetrakis-(hydroxymethoxyphosphoryl)- 25,26,27,28-tetrapropoxycalix[4]arene Tetralithium Salt | 1,2-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 5,11,17,23-Tetrakis-(hydroxymethoxyphosphoryl)- 25,26,27,28-tetrapropoxycalix[4]arene Tetralithium Salt and the guest molecule 1,2-phenylenediamine dihyd... | eupmc | base |
t1_2692 | task1 | 1 | Cucurbit[6]uril | m-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_3592 | task1 | 2.0607 | 18-Crown-6 | Potassium 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 18-Crown-6 (SMILES: C1COCCOCCOCCOCCOCCO1) and the guest molecule Potassium chloride (SMILES: [Cl-].[K+]) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_7084 | task1 | 1.415 | Cucurbit[7]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[7]uril and the guest molecule Lithium ion (SMILES: [Li+]) in aqueous solution at standard conditions. Provide a single numerical value.
Put you... | cb7_supplement | base |
t1_4128 | task1 | 2.9004 | Cucurbit[7]uril | Aluminum trichloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[7]uril and the guest molecule Aluminum trichloride (SMILES: [Al](Cl)(Cl)Cl) in aqueous solution at standard conditions. Provide a single numeric... | cb7_supplement | base |
t1_2542 | task1 | 2.145 | Cucurbit[7]uril | Sodium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[7]uril and the guest molecule Sodium cation (SMILES: [Na+]) in aqueous solution at standard conditions. Provide a single numerical value.
Put y... | cb7_supplement | base |
t1_8333 | task1 | 4.4364 | Cucurbit[7]uril | Acridine Yellow 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[7]uril and the guest molecule Acridine Yellow G (SMILES: CC1=CC2=CC3=CC(=C(C=C3N=C2C=C1N)N)C.Cl) in aqueous solution at standard conditions. Pro... | cb7_supplement | base |
t1_8623 | task1 | 10.3944 | Cucurbit[7]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[7]uril and the guest molecule 1-Adamantanol (SMILES: C1C2CC3CC1CC(C2)(C3)O) in aqueous solution at standard conditions. Provide a single numeric... | cb7_supplement | base |
t1_3999 | task1 | 5.7482 | Cucurbit[7]uril | 1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-3-carboxylate) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[7]uril and the guest molecule 1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-3-carboxylate) (SMILES: [O-]C(=O)c1ccc[n+](c1)Cc1ccc(cc1)C[n+]... | cb7_supplement | base |
t1_8885 | task1 | 6.9489 | Cucurbit[7]uril | 2,2,6-trimethylcyclohexan-1-one | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[7]uril and the guest molecule 2,2,6-trimethylcyclohexan-1-one (SMILES: CC1CCCC(C1=O)(C)C) in aqueous solution at standard conditions. Provide a ... | cb7_supplement | base |
t1_3997 | task1 | 5.8129 | Cucurbit[7]uril | 1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-4-carboxylate) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[7]uril and the guest molecule 1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-4-carboxylate) (SMILES: [O-]C(=O)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]... | cb7_supplement | base |
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