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_6907 | task1 | 5.1335 | Molecular Tweezer-lithium diphosphate | H-Lys-Lys-Leu-Val-Phe-Phe-Ala-Lys-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-Lys-Leu-Val-Phe-Phe-Ala-Lys-OH (SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H... | eupmc | base |
t1_6675 | task1 | 4.2529 | 4-sulfocalix[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 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_5187 | task1 | 3.4 | 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane | 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 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCCOCC2) and the guest molecule Strontium cation (SMIL... | eupmc | base |
t1_6582 | task1 | 2.7324 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | Guanidinium Chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetrasulfonato-tetrakis(n-butyl)-calix[4]arene and the guest molecule Guanidinium Chloride in aqueous solution at standard conditions. Provide a single n... | eupmc | base |
t1_6283 | task1 | 1.8921 | p-Sulfonatocalix[4]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[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_3181 | task1 | 5.5185 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-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 Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane and the guest molecule (6S,11R,12R)-6,11-dihydro-6,11-[1,2]epicyclopentapyrido[1... | eupmc | base |
t1_6277 | task1 | 6.4771 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | 8-(phenylamino)naphthalene-1-sulfonic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene and the guest molecule 8-(phenylamino)naphthalene-1-sulfonic acid (S... | eupmc | base |
t1_6737 | task1 | 3.6 | p-Sulfonatocalix[4]arene | Hexylamine (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_3920 | task1 | 2.9731 | 1-[5-(methoxycarbonyl)-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-(methoxycarbonyl)-1H-pyrrole-2-ylcarbonyl]guanidinium and the guest molecule 2-Acetamidopropanoate (Ac-L-Ala-O-) in aqueous solution at standard con... | eupmc | base |
t1_5577 | task1 | 4.4564 | Octa acid cavitand | 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 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_5340 | task1 | 9.1206 | Ethylenediaminetetraacetic acid | 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 Ethylenediaminetetraacetic acid (SMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O) and the guest molecule Magnesium cation (SMILES: [Mg+2]) in aqueous solu... | eupmc | base |
t1_6553 | task1 | 3.13 | p-Sulfonatocalix[4]arene | L-Tryptophan | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (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_5740 | task1 | 2.6435 | p-sulfonatocalix[4]arene-(bromo-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-(bromo-substituted) and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_6798 | task1 | 5.4786 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | ibandronate | v2 | You 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 ibandronate (SMILES: CCCCCN(CCC(P(=O)(O)O)(P(... | eupmc | base |
t1_6766 | task1 | 3.64 | hexasodium p-sulfonatocalix[6]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 hexasodium p-sulfonatocalix[6]arene and the guest molecule Benzyltrimethylammonium chloride (SMILES: C[N+](Cc1ccccc1)(C)C.[Cl-]) in aqueous solution at s... | eupmc | base |
t1_1717 | task1 | 6.5539 | Cucurbit[8]uril | 1-methyl-3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]naphthalen-2-yl]methyl]imidazol-1-ium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_4929 | task1 | 5.3617 | Resorcin[4]arene | 4-[(E)-2-(3,10a-dihydropyren-1-yl)vinyl]-1-methyl-pyridine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Resorcin[4]arene and the guest molecule 4-[(E)-2-(3,10a-dihydropyren-1-yl)vinyl]-1-methyl-pyridine in aqueous solution at standard conditions. Provide a ... | eupmc | base |
t1_1190 | task1 | 5.8751 | Tetraundecyl calix[4]resorcinarene | Nile Blue 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 Tetraundecyl calix[4]resorcinarene and the guest molecule Nile Blue chloride in aqueous solution at standard conditions. Provide a single numerical value... | eupmc | base |
t1_2978 | task1 | 3.3979 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 4-Nitrophenol | v2 | You 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 4-Nitrophenol in aqueous solution at standard conditions. ... | eupmc | base |
t1_6406 | task1 | 2.5315 | p-sulfonatocalix[8]arene | D/L-Proline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[8]arene and the guest molecule D/L-Proline (SMILES: OC(=O)C1CCCN1) in aqueous solution at standard conditions. Provide a single numerica... | eupmc | base |
t1_6440 | task1 | 1.8325 | p-sulfonatocalix[8]arene-(mono aminoethyl-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 aminoethyl-substituted) and the guest molecule D/L-Leucine (SMILES: CCCC(C(=O)O)N) in aqueous solution at standard conditi... | eupmc | base |
t1_6542 | task1 | 3.6335 | p-Sulfonatocalix[4]arene | arginyllysine | v2 | You 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_4262 | task1 | 3.81 | Cucurbit[6]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[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_8238 | task1 | 3.0128 | γ-Cyclodextrin | 1-Adamantane acetate potassium 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 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_686 | task1 | 2.5132 | heptakis-O-(2-hydroxypropyl)-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 heptakis-O-(2-hydroxypropyl)-β Cyclodextrin and the guest molecule Methylene Blue (SMILES: CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]) in aqueous... | eupmc | base |
t1_7918 | task1 | 3 | Cucurbit[8]uril | Ampicillin | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_7482 | task1 | 3.9912 | p-immidazoliumcalix[4]arene-3C | Tartrate | v2 | You 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-immidazoliumcalix[4]arene-3C and the guest molecule Tartrate (SMILES: OC(C(C(=O)[O-])O)C(=O)[O-]) in aqueous solution at standard conditions. Provide a... | eupmc | base |
t1_9049 | task1 | 5.9258 | Oxatub[4]arene TA4 | N-(4-bromobenzyl)-1-(4-bromophenyl)-N,N-dimethylmethanaminium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Oxatub[4]arene TA4 and the guest molecule N-(4-bromobenzyl)-1-(4-bromophenyl)-N,N-dimethylmethanaminium (SMILES: Brc1ccc(cc1)C[N+](Cc1ccc(cc1)Br)(C)C) in... | eupmc | base |
t1_9048 | task1 | 5.8189 | Oxatub[4]arene TA4 | 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 Oxatub[4]arene TA4 and the guest molecule N-(4-chlorobenzyl)-1-(4-chlorophenyl)-N,N-dimethylmethanaminium in aqueous solution at standard conditions. Pro... | eupmc | base |
t1_2677 | task1 | 3.9533 | Cucurbit[6]uril | 4-Methylaniline | v2 | You 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_6732 | task1 | 1.6902 | p-Sulfonatothiacalix[4]arene | 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 p-Sulfonatothiacalix[4]arene and the guest molecule 4,4'-Bipyridine in aqueous solution at standard conditions. Provide a single numerical value.
Put yo... | eupmc | base |
t1_8671 | task1 | 1.301 | tetrakis(trimethylammonium) chloride cavitand | trichloro(deuterio)methane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetrakis(trimethylammonium) chloride cavitand and the guest molecule trichloro(deuterio)methane (SMILES: C(Cl)(Cl)Cl) in aqueous solution at standard con... | eupmc | base |
t1_7258 | task1 | 3.5 | Deprotonated calix[4]resorcinarene | Tetraethylammonium 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 Deprotonated calix[4]resorcinarene and the guest molecule Tetraethylammonium bromide in aqueous solution at standard conditions. Provide a single numeric... | eupmc | base |
t1_7851 | task1 | 3.0792 | Dimetoxixylyleneglycoluril trimer | Ziprasidone | v2 | You 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 Ziprasidone in aqueous solution at standard conditions. Provide a single numerical value.
Put y... | eupmc | base |
t1_7871 | task1 | 6.1732 | tetra-endo-methyl octa acid cavitand | 4-Bromophenol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetra-endo-methyl octa acid cavitand and the guest molecule 4-Bromophenol (SMILES: C1=CC(=CC=C1O)Br) in aqueous solution at standard conditions. Provide ... | eupmc | base |
t1_2176 | task1 | 5.9085 | Dodecakis(5‐carboxypentyl)bambus[6]uril | Perchlorate 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 Dodecakis(5‐carboxypentyl)bambus[6]uril and the guest molecule Perchlorate ion (SMILES: [O-]Cl(=O)(=O)=O) in aqueous solution at standard conditions. Pro... | eupmc | base |
t1_7033 | task1 | 11.9956 | sulfonated pillar[5]arene | N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sulfonated pillar[5]arene and the guest molecule N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium chloride (SMILES: C[N+](CCCCCC[N+](C)(C)C)(C)C.[Cl-].[C... | eupmc | base |
t1_2499 | task1 | 3.9723 | Mono[6-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]β-Cyclodextrin | Sodium deoxycholate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Mono[6-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]β-Cyclodextrin and the guest molecule Sodium deoxycholate (SMILES: CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3... | eupmc | base |
t1_6978 | task1 | 4.3424 | p-Sulfonatocalix[4]arene | H-ARTKQTAY-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 (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_6566 | task1 | 3.24 | p-Sulfonatocalix[4]arene | Glycyl-l-valine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_5110 | task1 | 5.3997 | 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane | 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 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Potassium cation (SMILES: [K+]... | eupmc | base |
t1_7399 | task1 | 2.2068 | α-Cyclodextrin | trans-3-hexenoate | v2 | You 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_9251 | task1 | 5.9445 | Inverted Cucurbit[7]uril | 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 Inverted Cucurbit[7]uril and the guest molecule 6-Azaniumylhexylazanium (SMILES: C(CCC[NH3+])CC[NH3+]) in aqueous solution at standard conditions. Provid... | eupmc | base |
t1_6392 | task1 | 1.6812 | p-sulfonatocalix[6]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[6]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_9322 | 912 | task1 | 5.6021 | Cucurbit[8]uril | 1-Hydroxynaphthalene | v2 | You 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_6489 | task1 | 3.7033 | (2-((((10-formylanthracen-9-yl)methyl)(methyl)amino)methyl)phenyl)boronic acid | D/L-Adrenaline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule (2-((((10-formylanthracen-9-yl)methyl)(methyl)amino)methyl)phenyl)boronic acid and the guest molecule D/L-Adrenaline (SMILES: CNCC(C1=CC(=C(C=C1)O)O)O) i... | eupmc | base |
t1_9132 | task1 | 2.58 | Cucurbit[6]uril | 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 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_1846 | task1 | 5.6812 | Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) | Rhodamine 6G | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) and the guest molecule Rhodamine 6G (SMIL... | eupmc | base |
t1_6408 | task1 | 3.5397 | p-sulfonatocalix[8]arene | D/L-Tryptophan | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[8]arene and the guest molecule D/L-Tryptophan (SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)N) in aqueous solution at standard conditions. Provide ... | eupmc | base |
t1_1651 | task1 | 4.2553 | Cucurbit[8]uril | Tryptophol | v2 | You 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_8084 | task1 | 3.5821 | 6I-O-(1-naphtholxy)-2I,31-di-O- methylhexakis(2II-VII,3II-VII,6II-VII-tri-O-methyl)-B-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 6I-O-(1-naphtholxy)-2I,31-di-O- methylhexakis(2II-VII,3II-VII,6II-VII-tri-O-methyl)-B-cyclodextrin and the guest molecule taurocholic acid sodium salt (S... | eupmc | base |
t1_4161 | task1 | 2.72 | Cucurbit[8]uril | Magnesium 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_7351 | task1 | 4.301 | Calix[4]arene | N6-Methyllysine | v2 | You 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 N6-Methyllysine (SMILES: CNCCCCC(C(=O)O)N) in aqu... | eupmc | base |
t1_7928 | task1 | 7.4579 | cucurbit[7]uril-tetraethylene glycol-berberine conjugate | 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-tetraethylene glycol-berberine conjugate and the guest molecule 1-Adamantanol (SMILES: C1C2CC3CC1CC(C2)(C3)O) in aqueous solution at stan... | eupmc | base |
t1_4932 | task1 | 5.658 | p-sulfonatocalix[8]arene | Rhodamine 800 | v2 | You 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 Rhodamine 800 in aqueous solution at standard conditions. Provide a single numerical value.
Put your fin... | eupmc | base |
t1_6981 | task1 | 5.1461 | p-Sulfonatocalix[4]arene | H-TARK(me3)STGY-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 (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_5843 | task1 | 6.4216 | sulfobutylether7-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 sulfobutylether7-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-]) in... | eupmc | base |
t1_5218 | task1 | 2 | 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol | 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 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol and the guest molecule Strontium cation (SMILES: [Sr+2]) in aqueous so... | eupmc | base |
t1_4250 | task1 | 4.301 | Cucurbit[6]uril | 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 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_1754 | task1 | 4.1584 | Cucurbit[5]uril | Coptisine | v2 | You 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_7050 | task1 | 10.8122 | sodium sulfonated pillar[6]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 sodium sulfonated pillar[6]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 s... | eupmc | base |
t1_6190 | task1 | 1.6721 | syn-Amide Naphthotube | 1,3,5-trioxane | v2 | You 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 1,3,5-trioxane (SMILES: C1OCOCO1) in aqueous solution at standard conditions. Provide a single numerical val... | eupmc | base |
t1_4164 | task1 | 3.31 | Cucurbit[8]uril | Calcium 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_1957 | task1 | 2.9294 | Cryptophane-A-acid | Xenon | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cryptophane-A-acid and the guest molecule Xenon (SMILES: [Xe]) in aqueous solution at standard conditions. Provide a single numerical value.
Put your fi... | eupmc | base |
t1_6180 | task1 | 1.6902 | syn-Amide Naphthotube | 2,2-Dimethoxypropane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule syn-Amide Naphthotube and the guest molecule 2,2-Dimethoxypropane (SMILES: CC(C)(OC)OC) in aqueous solution at standard conditions. Provide a single nume... | eupmc | base |
t1_6336 | task1 | 4.3424 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane | v2 | You 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 N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane (SMILES: C[N+]12CC[N+](CC1)(CC2)C) in a... | eupmc | base |
t1_6289 | task1 | 2.0792 | p-Sulfonatocalix[4]arene | 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[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_6045 | task1 | 6.9872 | p-sulfonatocalix[4]arene-(2,3-dimethoxyphenyl-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-(2,3-dimethoxyphenyl-substituted) and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C... | eupmc | base |
t1_4040 | task1 | 6.2569 | Cucurbit[5]uril | Barium 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_6175 | task1 | 6.0414 | p-sulfonatocalix[4]arene-(bromoamide-substituted) | H-ARTKQTARK(me3)STGY-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-ARTKQTARK(me3)STGY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(=O)C(NC(C(=O)NC... | eupmc | base |
t1_1875 | task1 | 6.6812 | Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | Cisatracurium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) and the guest molecule Cisatracurium (SMILES: C... | eupmc | base |
t1_6111 | task1 | 7.2304 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | perfluorooctanoic 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 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene and the guest molecule perfluorooctanoic acid in aqueous solution at... | eupmc | base |
t1_3009 | task1 | 3.7782 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | Uracil | v2 | You 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 Uracil in aqueous solution at standard conditions. Provide... | eupmc | base |
t1_7419 | task1 | 1.2014 | β-Cyclodextrin | Benzoate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_3928 | task1 | 3.5289 | 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | Acetate | v2 | You 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 Acetate (SMILES: CC(=O)[O-]) in aqueous solution at... | eupmc | base |
t1_393 | task1 | 2.0682 | β-Cyclodextrin | ((4R,5R)-2-Phenyl-1,3-dioxolane-4,5-diyl)dimethanol | v2 | You 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_9345 | task1 | 3.6335 | Cucurbit[8]uril | 1,4-dimethoxybenzene | v2 | You 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_1339 | task1 | 1.6232 | Octa-(6-O-(1-ethoxypropan-2-ol))-γ-Cyclodextrine | 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 Octa-(6-O-(1-ethoxypropan-2-ol))-γ-Cyclodextrine and the guest molecule 7-Methoxycoumarin in aqueous solution at standard conditions. Provide a single nu... | eupmc | base |
t1_3532 | task1 | 4.2227 | Cucurbit[6]uril | 1,10-Decanediammonium | v2 | You 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_2348 | task1 | 1.5428 | p-Sulfonatocalix[5]arene | 2,3-Diazabicyclo[2.2.1]-hept-2-ene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_9011 | task1 | 4.6335 | Zorb[4]arene | (cobaltocene)+ | v2 | You 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 (cobaltocene)+ in aqueous solution at standard conditions. Provide a single numerical value.
Put your final answer b... | eupmc | base |
t1_1063 | task1 | 2.9294 | Mono[2-O-(2-hydroxypropyl)]-β-Cyclodextrin | 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-hydroxypropyl)]-β-Cyclodextrin and the guest molecule Brilliant cresyl blue in aqueous solution at standard conditions. Provide a single nume... | eupmc | base |
t1_4955 | task1 | 2.6435 | Cucurbit[6]uril | 1-Heptanol | v2 | You 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_7208 | task1 | 4.6998 | p-Sulfonatocalix[6]arene | Acetylthiocholine | v2 | You 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_8770 | task1 | 4.1584 | Cucurbit[8]uril | trans-azobenzene-TEG | v2 | You 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_6728 | task1 | 1.9243 | 4-sulfocalix[4]arene sodium salt | 2,2'-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_5080 | task1 | 2.55 | 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane | 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 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane (SMILES: C1COCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Rubidium cation (SMILES: [Rb+]) in a... | eupmc | base |
t1_3166 | task1 | 5.3802 | Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | 1-Azatricyclo[3.3.3.0]undecan-1-ylium 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 1-Azatricyclo[3.3.3.0]undecan-1-ylium chloride (SMILES:... | eupmc | base |
t1_448 | task1 | 2.2504 | β-Cyclodextrin | (1R)-(+)-Camphanic 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_9073 | task1 | 11.1461 | syn oxatube | D10D2+ | v2 | You 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 D10D2+ (SMILES: C(CCCC[N+]12CCN(CC1)CC2)CCCCC[N+]12CCN(CC1)CC2) in aqueous solution at standard conditions. Provide a ... | eupmc | base |
t1_5081 | task1 | 2 | 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane | Cesium 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 Cesium cation (SMILES: [Cs+]) in aqu... | eupmc | base |
t1_6491 | task1 | 3.3032 | (2-((((10-formylanthracen-9-yl)methyl)(methyl)amino)methyl)phenyl)boronic acid | 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 (2-((((10-formylanthracen-9-yl)methyl)(methyl)amino)methyl)phenyl)boronic acid and the guest molecule 1,2-Dihydroxybenzene (SMILES: C1=CC=C(C(=C1)O)O) in... | eupmc | base |
t1_6394 | task1 | 2.29 | p-sulfonatocalix[6]arene-(mono aminoethyl-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[6]arene-(mono aminoethyl-substituted) and the guest molecule D/L-Leucine (SMILES: CCCC(C(=O)O)N) in aqueous solution at standard conditi... | eupmc | base |
t1_3006 | task1 | 3.5798 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | Thymine | v2 | You 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 Thymine in aqueous solution at standard conditions. Provid... | eupmc | base |
t1_8046 | task1 | 3.7747 | tetra-endo-ethyl octa acid | 4-Bromophenol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetra-endo-ethyl octa acid and the guest molecule 4-Bromophenol (SMILES: C1=CC(=CC=C1O)Br) in aqueous solution at standard conditions. Provide a single n... | eupmc | base |
t1_6683 | task1 | 2.7152 | p-Sulfonatothiacalix[4]arene sodium salt | Tetracaine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatothiacalix[4]arene sodium salt and the guest molecule Tetracaine hydrochloride (SMILES: CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.Cl) in aqueous solution... | eupmc | base |
t1_2714 | task1 | 10.7619 | Cucurbit[8]uril | 4,6-bis[4-(aminomethyl)anilino]-1H-1,3,5-triazin-2-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[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_7257 | task1 | 3.2 | Deprotonated calix[4]resorcinarene | 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 Deprotonated calix[4]resorcinarene and the guest molecule Tetramethylammonium bromide (SMILES: C[N+](C)(C)C.[Br-]) in aqueous solution at standard condit... | eupmc | base |
t1_6865 | task1 | 6.301 | p-sulfonatocalix[4]arene-(tetrakis(hexyloxy) substitued) | methyl viologen diiodide | v2 | You 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(hexyloxy) substitued) and the guest molecule methyl viologen diiodide (SMILES: C[n+]1ccc(cc1)c1cc[n+](cc1)C.[I-].[I-])... | eupmc | base |
t1_3000 | task1 | 4.6232 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | L-Phenylalanine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule L-Phenylalanine (SMILES: C1=CC=C(C=C1)CC(C(=O)O)N) in aque... | eupmc | base |
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