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_5814 | task1 | 3.96 | tetra-endo-methyl octa acid cavitand | 4-Methylpentanoic 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-Methylpentanoic acid in aqueous solution at standard conditions. Provide a single numerical... | eupmc | base |
t1_1488 | task1 | 0 | Triphenylene receptor | 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 Triphenylene receptor and the guest molecule L-Phenylalanine (SMILES: C1=CC=C(C=C1)CC(C(=O)O)N) in aqueous solution at standard conditions. Provide a sin... | eupmc | base |
t1_6405 | task1 | 3.0457 | p-sulfonatocalix[8]arene | D/L-Leucine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[8]arene and the guest molecule D/L-Leucine (SMILES: CCCC(C(=O)O)N) in aqueous solution at standard conditions. Provide a single numerica... | eupmc | base |
t1_6113 | task1 | 2 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | pyridoxal | v2 | You 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 pyridoxal in aqueous solution at standard con... | eupmc | base |
t1_5935 | task1 | 2.1335 | γ-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 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_5919 | 5909 | task1 | 1.9973 | anti-Amide Naphthotube | Dimethyl sulfoxide | v2 | You 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 Dimethyl sulfoxide (SMILES: CS(=O)C) in aqueous solution at standard conditions. Provide a single numerical... | eupmc | base |
t1_6310 | task1 | 2.7619 | p-sulfonatocalix[4]arene-(mono amidomethyl-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[4]arene-(mono amidomethyl-substituted) and the guest molecule D/L-lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard con... | eupmc | base |
t1_5742 | task1 | 2.1761 | p-sulfonatocalix[4]arene-(nitro-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-(nitro-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_6674 | task1 | 3.8169 | 4-sulfocalix[4]arene sodium salt | Lidocaine 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_8801 | task1 | 3.9395 | Cucurbit[5]uril | 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 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_9293 | task1 | 2.4099 | α-Cyclodextrin | 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 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_8500 | task1 | 3.886 | Zeolite L3.0 | 5-Hydroxy-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 Zeolite L3.0 and the guest molecule 5-Hydroxy-L-Tryptophan (SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N) in aqueous solution at standard conditions. Provid... | eupmc | base |
t1_7464 | 7465 | task1 | 2.6811 | Calix[4]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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule 2,3-Diazabicyclo[2.2.1]-hept-2-ene (SMILES: C1CC2... | eupmc | base |
t1_7065 | task1 | 6.0212 | Cucurbit[8]uril | Cetrimonium 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_9013 | task1 | 4.9445 | Zorb[4]arene | N-(4-methoxybenzyl)-1-(4-methoxyphenyl)-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-methoxybenzyl)-1-(4-methoxyphenyl)-N,N-dimethylmethanaminium (SMILES: COc1ccc(cc1)C[N+](Cc1ccc(cc1)OC)(C)C) in a... | eupmc | base |
t1_7211 | 7218 | task1 | 1.2525 | p-Sulfonatocalix[6]arene | Diisopropyl methylphosphonate | v2 | You 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_9057 | task1 | 2.5391 | Oxatub[4]arene TA4 | dibenzyl(diethyl)azanium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Oxatub[4]arene TA4 and the guest molecule dibenzyl(diethyl)azanium (SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC2=CC=CC=C2) in aqueous solution at standard conditi... | eupmc | base |
t1_8041 | task1 | 5.9666 | p-Sulfonatocalix[4]arene | 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 (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_3201 | task1 | 4.2878 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | Heroin | v2 | You 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 Heroin (SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(... | eupmc | base |
t1_5993 | 5983 | task1 | 3.1474 | tetra-endo-methyl octa acid cavitand | Sodium trifluoromethanesulfonate | v2 | You 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 trifluoromethanesulfonate in aqueous solution at standard conditions. Provide a single... | eupmc | base |
t1_9071 | task1 | 3.9731 | syn oxatube | D5+ | v2 | You 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 D5+ in aqueous solution at standard conditions. Provide a single numerical value.
Put your final answer between <answ... | eupmc | base |
t1_8022 | task1 | 7.7324 | carboxylated azocalix[4]arene | silicon(IV) phthalocyanine | v2 | You 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 silicon(IV) phthalocyanine in aqueous solution at standard conditions. Provide a single numerical va... | eupmc | base |
t1_9096 | task1 | 1.244 | Cucurbit[6]uril | 3,3-dimethylbutan-1-aminium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_324 | task1 | 4.3979 | Cucurbit[8]uril | glycylglycyl-L-tryptophylglycylglycine | v2 | You 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_8044 | task1 | 5.6532 | tetra-endo-methyl octa acid cavitand | 1,3-benzodioxole-5-carboxylic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetra-endo-methyl octa acid cavitand and the guest molecule 1,3-benzodioxole-5-carboxylic acid (SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)O) in aqueous solution a... | eupmc | base |
t1_6294 | task1 | 2.6803 | p-sulfonatocalix[4]arene-(mono-carboxymethyl-substituted) | 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[4]arene-(mono-carboxymethyl-substituted) and the guest molecule D/L-Proline (SMILES: OC(=O)C1CCCN1) in aqueous solution at standard cond... | eupmc | base |
t1_5116 | task1 | 2 | 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane | 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 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Magnesium cation (SMILES: [Mg+... | eupmc | base |
t1_7194 | task1 | 4.5999 | p-Sulfonatocalix[4]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[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_8298 | task1 | 10.9868 | Monohydroxycucurbit[7]uril | 1-Adamantylammonium 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 Monohydroxycucurbit[7]uril and the guest molecule 1-Adamantylammonium chloride (SMILES: C1C2CC3CC1CC(C2)(C3)[NH3+].[Cl-]) in aqueous solution at standard... | eupmc | base |
t1_2044 | 2038 | task1 | 7.3662 | Cucurbit[8]uril | bis(dimethylpyridinium)diarylethene (open 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[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_5645 | task1 | 2.8627 | tetra-endo-methyl octa acid cavitand | N,N,N-Trimethyl-2-phenylethan-1-aminium 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 tetra-endo-methyl octa acid cavitand and the guest molecule N,N,N-Trimethyl-2-phenylethan-1-aminium chloride in aqueous solution at standard conditions. ... | eupmc | base |
t1_5368 | task1 | 8.1903 | Uramildiacetic 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 Uramildiacetic acid (SMILES: C(C(=O)O)N(CC(=O)O)C1C(=O)NC(=O)NC1=O) and the guest molecule Magnesium cation (SMILES: [Mg+2]) in aqueous solution at stand... | eupmc | base |
t1_7268 | 7267 | task1 | 4.5479 | Calix[4]arene | Lanthanum cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Lanthanum cation (SMILES: [La+3]) in aqueous solu... | eupmc | base |
t1_6482 | 6583 | task1 | 4.9729 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | N-methyl pyridinium | v2 | You 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-methyl pyridinium (SMILES: C[n+]1ccccc1) in aqueous solution at standard conditio... | eupmc | base |
t1_7806 | task1 | 4.5237 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | crystal violet | v2 | You 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 crystal violet (SMILES: C/[N+](C)=C1C=C/C(C=C/1)=C(C2=... | eupmc | base |
t1_7809 | task1 | 4.9159 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | Thiazole orange | v2 | You 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 Thiazole orange (SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].C... | eupmc | base |
t1_7678 | task1 | 4.7853 | o-Xylyleneglycoluriltetramer | Cadaverine (fully protonated form) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule o-Xylyleneglycoluriltetramer and the guest molecule Cadaverine (fully protonated form) (SMILES: [NH3+]CCCCC[NH3+]) in aqueous solution at standard condit... | eupmc | base |
t1_8727 | 218 | task1 | 2.699 | Cucurbit[8]uril | p-Benzoquinone | v2 | You 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_6233 | task1 | 2.525 | 5-[4-(2-dihydroxyboryl-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt | D,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-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt and the guest molecule D,L-Noradrenaline (... | eupmc | base |
t1_6288 | task1 | 2.7093 | p-Sulfonatocalix[4]arene | 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[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_3905 | task1 | 2.1139 | 1-(1H-hyrrole-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-(1H-hyrrole-2-ylcarbonyl)guanidinium and the guest molecule 2-Acetamidopropanoate (Ac-L-Ala-O-) in aqueous solution at standard conditions. Provide a s... | eupmc | base |
t1_6355 | task1 | 2.5391 | p-Sulfonatocalix[6]arene | D/L-Leucine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_2966 | task1 | 4.6532 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | Aniline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule Aniline (SMILES: C1=CC=C(C=C1)N) in aqueous solution at st... | eupmc | base |
t1_5538 | 5517 | 5855 | task1 | 3.3987 | p-Sulfonatocalix[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 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_352 | task1 | 1.8293 | β-Cyclodextrin | N-Acetyl-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 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_8701 | task1 | 3.7419 | bisurea-receptor-Cl | Tetrabutylammonium 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 bisurea-receptor-Cl and the guest molecule Tetrabutylammonium nitrate in aqueous solution at standard conditions. Provide a single numerical value.
Put ... | eupmc | base |
t1_7936 | task1 | 8.1271 | cucurbit[7]uril-hexaethylene 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-hexaethylene glycol-berberine conjugate and the guest molecule 1-Adamantanol (SMILES: C1C2CC3CC1CC(C2)(C3)O) in aqueous solution at stand... | eupmc | base |
t1_1974 | 1983 | 2010 | task1 | 3.7501 | Cucurbit[8]uril | Diethyl ether | v2 | You 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_3020 | task1 | 2.15 | Pseudocyclopeptide iodide | Tetrabutylammonium iodide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Pseudocyclopeptide iodide and the guest molecule Tetrabutylammonium iodide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[I-]) in aqueous solution at standard condit... | eupmc | base |
t1_7427 | task1 | 0.9031 | β-Cyclodextrin | 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 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_5555 | 5563 | task1 | 3.7527 | Octa acid cavitand | 3-Nitrobenzoic 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_6201 | task1 | 6.301 | p-sulfonatocalix[4]arene-(benzoylamide-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-(benzoylamide-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)... | eupmc | base |
t1_6727 | task1 | 3.3581 | p-Sulfonatocalix[5]arene | 1,10-Phenanthroline | v2 | You 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_9188 | task1 | 3.8513 | syn amine naphthotube | Panicillin 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 syn amine naphthotube and the guest molecule Panicillin G in aqueous solution at standard conditions. Provide a single numerical value.
Put your final a... | eupmc | base |
t1_7101 | task1 | 9.3054 | sodium sulfonated pillar[6]arene | Adamantan-1-yl-trimethyl-ammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sodium sulfonated pillar[6]arene and the guest molecule Adamantan-1-yl-trimethyl-ammonium (SMILES: C[N+](C)(C)C12CC3CC(C1)CC(C3)C2) in aqueous solution a... | eupmc | base |
t1_7792 | task1 | 2.4393 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | 1,3-phenylenedimethanaminium 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 (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule 1,3-phenylenedimethanaminium chloride (SMILES: [NH3+]C... | eupmc | base |
t1_9180 | task1 | 2.8414 | syn amine naphthotube | cyclohex-3-ene-1-carboxylic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule syn amine naphthotube and the guest molecule cyclohex-3-ene-1-carboxylic acid in aqueous solution at standard conditions. Provide a single numerical valu... | eupmc | base |
t1_5694 | task1 | 1.6435 | Octa acid cavitand | Sodium thiocyanate | v2 | You 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_6799 | task1 | 5.2553 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | alendronate | v2 | You 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 alendronate in aqueous solution at standard c... | eupmc | base |
t1_8103 | 8196 | task1 | 5.9931 | Cucurbit[8]uril | 3-(3,4,5-trifluorobenzyl)-1-vinyl-1H-imidazol-3-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_442 | task1 | 2.4176 | β-Cyclodextrin | (R)-(+)-3-Bromoisobutyric acid methyl ester | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_7186 | 7185 | task1 | 5.3846 | Calix[4]arene | Tetraethylammonium 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Tetraethylammonium iodide (SMILES: CC[N+](CC)(CC)... | eupmc | base |
t1_3691 | task1 | 9.716 | Cucurbit[8]uril | Acridine (protonated) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_651 | task1 | 1.0426 | β-Cyclodextrin | D-Phenylalanine methyl ester 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 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_7239 | task1 | 5.4048 | p-Sulfonatocalix[5]arene | Succinylcholine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-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_7801 | task1 | 2.444 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | quinoline | v2 | You 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 quinoline (SMILES: c1ccc2c(c1)nccc2) in aqueous soluti... | eupmc | base |
t1_9250 | task1 | 6.9542 | Inverted Cucurbit[7]uril | p-Xylylendiamine (fully protonated) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Inverted Cucurbit[7]uril and the guest molecule p-Xylylendiamine (fully protonated) in aqueous solution at standard conditions. Provide a single numerica... | eupmc | base |
t1_1929 | task1 | 9.2041 | Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | Vecuronium | v2 | You 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 Vecuronium (SMILES: CC(=... | eupmc | base |
t1_6860 | 6862 | task1 | 5.7576 | p-sulfonatocalix[6]arene-(hexakis(hexyloxy) 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[6]arene-(hexakis(hexyloxy) substituted) and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[... | eupmc | base |
t1_6979 | task1 | 3.9956 | p-Sulfonatocalix[4]arene | H-TARKSTGY-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_1747 | task1 | 4.1004 | Cucurbit[8]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[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_2925 | task1 | 4.3802 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 1,10-Diaminodecane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule 1,10-Diaminodecane in aqueous solution at standard conditi... | eupmc | base |
t1_1131 | 1678 | task1 | 5.5207 | Cucurbit[8]uril | Fluorenyl-polyethylene-glycol-polymer | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_6240 | 6226 | task1 | 1.7094 | 5-[4-[2-(dihydroxyboryl)benzylaminomethyl]benzoylamino]-1,3-xylylenebis(phosphonic acid lithium methyl) ester salt | 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 5-[4-[2-(dihydroxyboryl)benzylaminomethyl]benzoylamino]-1,3-xylylenebis(phosphonic acid lithium methyl) ester salt and the guest molecule 1,2-Dihydroxybe... | eupmc | base |
t1_9164 | task1 | 3.6532 | syn amine naphthotube | 3-Phenylpropanoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule syn amine naphthotube and the guest molecule 3-Phenylpropanoic acid (SMILES: C1=CC=C(C=C1)CCC(=O)O) in aqueous solution at standard conditions. Provide a... | eupmc | base |
t1_6483 | task1 | 7.8451 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | 5,6-dihydropyrazino[1,2,3,4-lmn]-1,10-phenanthrolinium | v2 | You 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 5,6-dihydropyrazino[1,2,3,4-lmn]-1,10-phenanthrolinium in aqueous solution at stand... | eupmc | base |
t1_9181 | task1 | 2.0969 | anti amine naphthotube | cyclohex-3-ene-1-carboxylic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule anti amine naphthotube and the guest molecule cyclohex-3-ene-1-carboxylic acid in aqueous solution at standard conditions. Provide a single numerical val... | eupmc | base |
t1_7057 | task1 | 4.3979 | p-Sulfonatocalix[4]arene | protonated 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[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_4952 | 3388 | task1 | 2.8089 | Cucurbit[6]uril | 1-Butanol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6202 | task1 | 6.301 | p-sulfonatocalix[4]arene-(2,4-dicarboxysulfonamide-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-(2,4-dicarboxysulfonamide-substituted) and the guest molecule H-ARTKQTARK(me3)STGY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(=... | eupmc | base |
t1_6043 | task1 | 7.8797 | p-sulfonatocalix[4]arene-(methylphenyl-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-(methylphenyl-substituted) and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[O-][N... | eupmc | base |
t1_5874 | task1 | 5.5855 | Cucurbit[8]uril | methionyllysylalanine | v2 | You 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_6369 | task1 | 3.2856 | p-Sulfonatocalix[6]arene | D/L-histidine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[6]arene (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_6785 | 6756 | task1 | 2.4638 | p-Sulfonatothiacalix[4]arene | 4-methylpyridine | v2 | You 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-methylpyridine (SMILES: CC1=CC=NC=C1) in aqueous solution at standard conditions. Provide a single ... | eupmc | base |
t1_2928 | task1 | 4.3617 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 1,11-Diaminoundecane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule 1,11-Diaminoundecane in aqueous solution at standard condi... | eupmc | base |
t1_9055 | task1 | 2.5378 | Oxatub[4]arene TA4 | N,N-dibenzyl-N-methylethanaminium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Oxatub[4]arene TA4 and the guest molecule N,N-dibenzyl-N-methylethanaminium (SMILES: CC[N+](Cc1ccccc1)(Cc1ccccc1)C) in aqueous solution at standard condi... | eupmc | base |
t1_387 | task1 | 2.3692 | β-Cyclodextrin | (R)-(-)-Benzyl glycidyl ether | v2 | You 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_541 | task1 | 3.3811 | β-Cyclodextrin | (1R,2R,5R)-2-Hydroxy-3-pinanone | v2 | You 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_4357 | 7189 | task1 | 4.6498 | p-Sulfonatocalix[4]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[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_2916 | task1 | 3.7324 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 1,8-Diaminooctane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule 1,8-Diaminooctane in aqueous solution at standard conditio... | eupmc | base |
t1_2981 | task1 | 6.0414 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 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 Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule Nile Blue chloride in aqueous solution at standard conditi... | eupmc | base |
t1_5389 | 5393 | task1 | 6.1461 | Cucurbit[6]uril | (1R,4R)-cyclohexane-1,4-diamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6976 | task1 | 9.6972 | sodium sulfonated pillar[6]arene | N1,N6-dimethylhexane-1,6-diaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sodium sulfonated pillar[6]arene and the guest molecule N1,N6-dimethylhexane-1,6-diaminium chloride (SMILES: C[NH2+]CCCCCC[NH2+]C.[Cl-].[Cl-]) in aqueous... | eupmc | base |
t1_8321 | task1 | 3.4314 | β-Cyclodextrin | 4-(diethylamino)benzonitrile | v2 | You 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_7191 | 4366 | task1 | 4.4848 | p-Sulfonatocalix[4]arene | Tetrapropylammonium 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_8034 | task1 | 5.2553 | Guanidinocalix[5]arene pentadodecyl ether | 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic 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 Guanidinocalix[5]arene pentadodecyl ether and the guest molecule 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid in aqueous solution at standard condi... | eupmc | base |
t1_6555 | task1 | 3.699 | 4-sulfocalix[4]arene sodium salt | H-Leu-Arg-Arg-Trp-pSer-Leu-Gly-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_3946 | task1 | 3.0588 | 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | N-Acetyl-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 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium and the guest molecule N-Acetyl-L-Tryptophan (SMILES: CC(=O)NC(CC1=CNC2=CC... | eupmc | base |
t1_6569 | task1 | 3.23 | p-Sulfonatocalix[4]arene | L-leucyl-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_8525 | 8526 | task1 | 4.8337 | Zeolite L3.0 | L-Tryptophanamide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Zeolite L3.0 and the guest molecule L-Tryptophanamide (SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N) in aqueous solution at standard conditions. Provide a si... | eupmc | base |
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