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_8070 | 8220 | task1 | 5.8121 | Cucurbit[8]uril | 3-(3,5-difluorobenzyl)-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_2963 | task1 | 4.7482 | Tetrahydropyridazinophthalazine-tetraone functionalized 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 Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule m-Phenylenediamine (SMILES: C1=CC(=CC(=C1)N)N) in aqueous ... | eupmc | base |
t1_3313 | task1 | 1.5933 | α-Cyclodextrin | Procaine 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 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_568 | 563 | task1 | 1.8384 | β-Cyclodextrin | (S)-Mandelic 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_8079 | task1 | 2.3579 | permethylated β-cyclodextrin | glycochoic acid sodium salt | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule permethylated β-cyclodextrin and the guest molecule glycochoic acid sodium salt (SMILES: [Na]OC(=O)CNOC(=O)CCC([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@... | eupmc | base |
t1_5545 | 5536 | task1 | 4.9925 | p-Sulfonatocalix[4]arene | Ac-RKme3ST-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_7731 | task1 | 4.4472 | Cucurbit[6]uril | 1-(2-carboxyethyl)-3,5-dimethyl-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 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_6025 | task1 | 4.4771 | p-sulfonatocalix[4]arene-(amino-substituted) | Ac-AARKSAPY-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-(amino-substituted) and the guest molecule Ac-AARKSAPY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1... | eupmc | base |
t1_1575 | task1 | 5.2304 | Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | Ranitidine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) and the guest molecule Ranitidine (SMI... | eupmc | base |
t1_8420 | task1 | 2.2553 | Molecular Tweezer-sodium dimethylphosphonate | Noradrenaline 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 Molecular Tweezer-sodium dimethylphosphonate and the guest molecule Noradrenaline hydrochloride (SMILES: C1=CC(=C(C=C1C(CN)O)O)O.Cl) in aqueous solution ... | eupmc | base |
t1_9020 | task1 | 4.9345 | Zorb[4]arene | N-(4-cyanobenzyl)-1-(4-cyanophenyl)-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-cyanobenzyl)-1-(4-cyanophenyl)-N,N-dimethylmethanaminium (SMILES: N#Cc1ccc(cc1)C[N+](Cc1ccc(cc1)C#N)(C)C) in aqu... | eupmc | base |
t1_9127 | 7231 | task1 | 3.4 | Cucurbit[6]uril | 4-aminobutyric 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_1108 | task1 | 3.98 | p-Sulfonatocalix[6]arene | Acridine red | v2 | You 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_6480 | task1 | 5.3222 | p-sulfonatocalix[4]arene-(TEG-triazole-O-NBDphenyl-substituted) | Ac-WGGGQTARK(me3)STGGR-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-(TEG-triazole-O-NBDphenyl-substituted) and the guest molecule Ac-WGGGQTARK(me3)STGGR-NH2 (SMILES: OCC(C(=O)NC(C(=O)NCC(=O)NCC(=O... | eupmc | base |
t1_9138 | task1 | 2.64 | Cucurbit[6]uril | 3-aminopropanenitrile | v2 | You 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_1640 | task1 | 3.0294 | Cyclobis(paraquat-1,4-phenylene) tetrakis(hexafluorophosphate) | Dopamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_2683 | task1 | 2.7404 | Cucurbit[6]uril | P-Xylylenediamine | v2 | You 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_9066 | task1 | 4.8325 | syn oxatube | D4D2+ | v2 | You 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 D4D2+ (SMILES: C(C[N+]12CCN(CC1)CC2)CC[N+]12CCN(CC1)CC2) in aqueous solution at standard conditions. Provide a single ... | eupmc | base |
t1_8771 | task1 | 3 | Cucurbit[8]uril | cis-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_6154 | task1 | 4.2304 | Cucurbit[8]uril | Ala-Lys-Trp-Ala-Ala | v2 | You 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_6725 | task1 | 3.086 | p-Sulfonatocalix[5]arene | 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 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_2494 | 8411 | task1 | 5.8479 | Hemimethyl-substituted Cucurbit[7]uril, Cucurbituril[7] | 4,7-Dimethyl-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 Hemimethyl-substituted Cucurbit[7]uril, Cucurbituril[7] and the guest molecule 4,7-Dimethyl-1,10-phenanthroline (SMILES: CC1=CC=NC2=C(N=CC=C3C)C3=CC=C21)... | eupmc | base |
t1_5934 | task1 | 5.7559 | Cucurbit[8]uril | 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 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_4844 | 4845 | task1 | 3.8976 | Cucurbit[6]uril | ethane | v2 | You 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_8990 | task1 | 5.9628 | Corral[5]arene | 4,4'-(ethane-1,2-diyl)bis(1-(tert-butyl)pyridin-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 Corral[5]arene and the guest molecule 4,4'-(ethane-1,2-diyl)bis(1-(tert-butyl)pyridin-1-ium) in aqueous solution at standard conditions. Provide a single... | eupmc | base |
t1_8795 | task1 | 4 | Cucurbit[6]uril | 1-methyl-3-octylimidazol-1-ium;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[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_2922 | task1 | 3.4472 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 1,7-Diaminoheptane | v2 | You 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 1,7-Diaminoheptane (SMILES: C(CCCN)CCCN) in aqueous soluti... | eupmc | base |
t1_6346 | task1 | 6.3222 | Cucurbit[8]uril | di-methyl viologen gly6 scaffold | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_754 | task1 | 2.0607 | β-Cyclodextrin | (R)-(+)-Propranolol 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 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_1221 | 9341 | task1 | 3.8062 | Cucurbit[8]uril | 3-Methoxyphenol | v2 | You 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_6396 | task1 | 2.3096 | p-sulfonatocalix[6]arene-(mono aminoethyl-substituted) | D/L-phenylalanine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[6]arene-(mono aminoethyl-substituted) and the guest molecule D/L-phenylalanine (SMILES: NC(C(=O)O)Cc1ccccc1) in aqueous solution at stan... | eupmc | base |
t1_2701 | task1 | 1 | Cucurbit[6]uril | Dimethyl-(4-methylphenyl)sulfanium | v2 | You 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_8256 | 8258 | 8259 | 8257 | 725 | task1 | 4.4254 | p-Sulfonatocalix[6]arene | Neutral Red 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 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_829 | task1 | 2.8457 | β-Cyclodextrin | Cyclohexanol | v2 | You 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_5180 | task1 | 2 | 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane | 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 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCCOCC2) and the guest molecule Magnesium cation (SMIL... | eupmc | base |
t1_414 | task1 | 2.5647 | β-Cyclodextrin | N-Boc-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 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_9098 | task1 | 5.778 | Cucurbit[6]uril | cyclobutylmethanaminium | v2 | You 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_6694 | task1 | 2.9345 | p-Sulfonatocalix[4]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[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_5866 | 5793 | 5865 | task1 | 2.7256 | p-Sulfonatocalix[4]arene | Methylammonium 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_9406 | task1 | 3.9294 | β-Cyclodextrin | N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6495 | task1 | 6 | Cucurbit[8]uril | Dopamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_7919 | task1 | 5.5185 | Cucurbit[8]uril | Recombinant insulin human | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6478 | task1 | 3.1492 | β-Cyclodextrin | 2-aminofluorene | v2 | You 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_7914 | 7965 | task1 | 3.9375 | Cucurbit[8]uril | (S)-(-)-Propranolol 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 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_8030 | task1 | 3.9533 | 5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene | Ac-GKG-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 5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene and the guest molecule Ac-GKG-NH2 (SMILES: [NH3+]CCCCC(C(=O)NCC(=... | eupmc | base |
t1_5528 | task1 | 5.9494 | p-Sulfonatocalix[6]arene | [Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]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 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_6984 | task1 | 4.0792 | p-sulfonatocalix[4]arene-(strapped-ethyleneglycol-substituted) | Ac-AARKme3SAPY-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-(strapped-ethyleneglycol-substituted) and the guest molecule Ac-AARKme3SAPY-NH2 (SMILES: OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)... | eupmc | base |
t1_9157 | task1 | 4.1703 | anti amine naphthotube | 2-hydroxy-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-hydroxy-2-phenylacetic acid (SMILES: C1=CC=C(C=C1)C(C(=O)O)O) in aqueous solution at standard conditions.... | eupmc | base |
t1_8432 | task1 | 1 | 5,11,17,23-Tetrakis-(hydroxymethoxyphosphoryl)- 25,26,27,28-tetrapropoxycalix[4]arene Tetralithium Salt | 2-aminoethanol 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-aminoethanol hydrochlori... | eupmc | base |
t1_6026 | task1 | 6.0492 | Cucurbit[8]uril | L-methionyl-L-lysyl-L-alanylglycyl-L-tyrosine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_6248 | task1 | 3.5366 | 5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt | Alizarin complexone | v2 | You 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 Alizarin c... | eupmc | base |
t1_4849 | 4848 | task1 | 1.8567 | Cucurbit[6]uril | Ethyne | v2 | You 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_6334 | task1 | 7.1461 | 5,11,17,23- tetrakis[(p-carboxyphenyl)azo]-25,26,27,28-tetra-hydroxy calix[4]arene | Rhodamine methylester 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 5,11,17,23- tetrakis[(p-carboxyphenyl)azo]-25,26,27,28-tetra-hydroxy calix[4]arene and the guest molecule Rhodamine methylester chloride (SMILES: COC(=O)... | eupmc | base |
t1_9236 | 9247 | 9217 | 9205 | 9211 | task1 | 6.517 | WNBP | paraquat | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule WNBP and the guest molecule paraquat (SMILES: C[n+]1ccc(cc1)c1cc[n+](cc1)C) in aqueous solution at standard conditions. Provide a single numerical value.... | eupmc | base |
t1_6352 | task1 | 2.3139 | p-sulfonatocalix[4]arene-(mono aminoethyl-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[4]arene-(mono aminoethyl-substituted) and the guest molecule D/L-histidine (SMILES: NC(C(=O)O)Cc1c[nH]cn1) in aqueous solution at standa... | eupmc | base |
t1_2698 | task1 | 1 | Cucurbit[6]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[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_6308 | task1 | 3.3522 | p-sulfonatocalix[4]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[4]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_7865 | 7864 | task1 | 4.5619 | Dodecakis(3‐carboxypropyl)bambus[6]uril | Bis Paraquat | v2 | You 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(3‐carboxypropyl)bambus[6]uril and the guest molecule Bis Paraquat (SMILES: C[n+]1ccc(cc1)c1cc[n+](cc1)CCCCC[n+]1ccc(cc1)c1cc[n+](cc1)C) in aque... | eupmc | base |
t1_6775 | 6752 | task1 | 3.1822 | 4-sulfocalix[4]arene sodium salt | 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 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_7814 | task1 | 4.7604 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | 6-(dimethylamino)acridin-3(10H)-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 (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule 6-(dimethylamino)acridin-3(10H)-one (SMILES: O=C1C=C2S... | eupmc | base |
t1_8231 | 648 | task1 | 3.0218 | p-Sulfonatocalix[4]arene | 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 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_9239 | 9208 | 9243 | 9214 | 9202 | task1 | 6.193 | WNBP | Palmatine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule WNBP and the guest molecule Palmatine (SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC) in aqueous solution at standard conditions. Provide... | eupmc | base |
t1_7049 | task1 | 7.4969 | carboxylate 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 carboxylate 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 standar... | eupmc | base |
t1_9252 | task1 | 6.3424 | Inverted Cucurbit[7]uril | (Ferrocen-1-yl)methyltrimethylammonium | v2 | You 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 (Ferrocen-1-yl)methyltrimethylammonium (SMILES: C[N+](C)(C)CC1=C[CH-]C=C1.[CH-]1C=CC=C1.[Fe+2].[I-]) in a... | eupmc | base |
t1_9159 | task1 | 3.5888 | anti amine naphthotube | 2-acetyloxy-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-acetyloxy-2-phenylacetic acid (SMILES: CC(=O)OC(C1=CC=CC=C1)C(=O)O) in aqueous solution at standard condi... | eupmc | base |
t1_5346 | task1 | 7.7803 | Ethylenediaminetetraacetic 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 Ethylenediaminetetraacetic acid (SMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O) and the guest molecule Barium cation (SMILES: [Ba+2]) in aqueous solutio... | eupmc | base |
t1_6742 | task1 | 1.58 | p-Sulfonatocalix[4]arene | 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 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_6432 | task1 | 1.4771 | p-sulfonatocalix[8]arene-(mono cyanomethyl-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[8]arene-(mono cyanomethyl-substituted) and the guest molecule D/L-Proline (SMILES: OC(=O)C1CCCN1) in aqueous solution at standard condit... | eupmc | base |
t1_6439 | task1 | 1.7482 | p-sulfonatocalix[8]arene-(mono aminoethyl-substituted) | 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[8]arene-(mono aminoethyl-substituted) and the guest molecule D/L-Alanine (SMILES: CC(C(=O)O)N) in aqueous solution at standard condition... | eupmc | base |
t1_8010 | task1 | 8.2041 | carboxylated azocalix[4]arene | (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylated azocalix[4]arene and the guest molecule (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacety... | eupmc | base |
t1_9165 | task1 | 3.2878 | anti 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 anti 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 ... | eupmc | base |
t1_5196 | task1 | 2 | 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol | 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 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol and the guest molecule Lithium ion (SMILES: [Li+]) in aqueous solution... | eupmc | base |
t1_6242 | 6229 | task1 | 2.2325 | 5-[4-[2-(dihydroxyboryl)benzylaminomethyl]benzoylamino]-1,3-xylylenebis(phosphonic acid lithium methyl) ester salt | 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 5-[4-[2-(dihydroxyboryl)benzylaminomethyl]benzoylamino]-1,3-xylylenebis(phosphonic acid lithium methyl) ester salt and the guest molecule D/L-Adrenaline ... | eupmc | base |
t1_6782 | task1 | 1.8633 | 4-sulfocalix[4]arene sodium salt | 4-pyridinecarboxaldehyde | v2 | You 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_6850 | task1 | 6.0414 | carboxylate pillar[5]arene | N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-diaminium iodide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylate pillar[5]arene and the guest molecule N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-diaminium iodide (SMILES: C[N+](CCCCC[N+](C)(C)C)(C)C.[I-].[I-]... | eupmc | base |
t1_585 | task1 | 2.243 | β-Cyclodextrin | (R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_6744 | task1 | 1.2799 | p-Sulfonatocalix[4]arene | 1,4-butanediol | v2 | You 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_5815 | task1 | 4.5563 | Octa acid cavitand | 2,2-dimethyl-4-pentenoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6223 | task1 | 3.3222 | tetracyanoresorcin[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 tetracyanoresorcin[4]arene and the guest molecule N6-Methyllysine (SMILES: CNCCCCC(C(=O)O)N) in aqueous solution at standard conditions. Provide a single... | eupmc | base |
t1_481 | task1 | 2.1673 | β-Cyclodextrin | (2S)-2-(phenylmethoxycarbonylamino)propanoic 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_7125 | task1 | 6.8797 | sulfonated pillar[7]arene | Pancuronium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sulfonated pillar[7]arene and the guest molecule Pancuronium (SMILES: CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C) in a... | eupmc | base |
t1_6446 | task1 | 2.8698 | p-sulfonatocalix[8]arene-(mono aminoethyl-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 aminoethyl-substituted) and the guest molecule D/L-histidine (SMILES: NC(C(=O)O)Cc1c[nH]cn1) in aqueous solution at standa... | eupmc | base |
t1_7800 | task1 | 6.2577 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | N,N'-bis(2-dimethylammonioethyl)-perylene diimide | v2 | You 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 N,N'-bis(2-dimethylammonioethyl)-perylene diimide (SMI... | eupmc | base |
t1_5747 | 5746 | 5751 | task1 | 4.4151 | Inverted Cucurbit[7]uril | 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 Inverted Cucurbit[7]uril and the guest molecule L-Tryptophan (SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N) in aqueous solution at standard conditions. Provi... | eupmc | base |
t1_514 | task1 | 1.7324 | β-Cyclodextrin | glycyl-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_3390 | 4953 | task1 | 2.6726 | Cucurbit[6]uril | 1-Pentanol | v2 | You 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_6549 | task1 | 3.22 | p-Sulfonatocalix[4]arene | 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_6982 | task1 | 3.8927 | p-Sulfonatocalix[4]arene | H-GGVKKPHY-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_6749 | 6761 | task1 | 3.2286 | p-Sulfonatocalix[5]arene | 2,6-dimethylpyridine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-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_4441 | 4354 | task1 | 3.4399 | p-Sulfonatocalix[4]arene | 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 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_1509 | task1 | 1.9395 | Triphenylene receptor | D-Glucosamine | v2 | You 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 D-Glucosamine (SMILES: C(C1C(C(C(C(O1)O)N)O)O)O) in aqueous solution at standard conditions. Provide a singl... | eupmc | base |
t1_1860 | task1 | 6.7634 | Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) | 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 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) and the guest molecule Vecuronium (SMILES... | eupmc | base |
t1_6797 | task1 | 6.73 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | pamidronate | v2 | You 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 pamidronate (SMILES: NCCC(P(=O)(O)O)(P(=O)(O)... | eupmc | base |
t1_8989 | task1 | 4.5635 | Corral[5]arene | 4,4'-(1,4-phenylene)bis(1-hexylpyridin-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 Corral[5]arene and the guest molecule 4,4'-(1,4-phenylene)bis(1-hexylpyridin-1-ium) in aqueous solution at standard conditions. Provide a single numerica... | eupmc | base |
t1_819 | task1 | 1.3489 | β-Cyclodextrin | 3-Bromo-1-propanol | v2 | You 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_7005 | task1 | 3.3 | p-Sulfonatocalix[4]arene (tetrakis(2-(dimethylamino)-2-oxoethoxy)-substituted) | Phenyltrimethylammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (tetrakis(2-(dimethylamino)-2-oxoethoxy)-substituted) and the guest molecule Phenyltrimethylammonium (SMILES: C[N+](C)(C)C1=CC=C... | eupmc | base |
t1_5947 | task1 | 1 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene | 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 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene and the guest molecule 1,2-Dihydroxybenzene (SMILES: ... | eupmc | base |
t1_5974 | 5992 | task1 | 4.1819 | tetra-endo-methyl octa acid cavitand | Sodium hexafluorophosphate | v2 | You 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 hexafluorophosphate (SMILES: F[P-](F)(F)(F)(F)F.[Na+]) in aqueous solution at standard... | eupmc | base |
t1_6974 | task1 | 10.1399 | sulfonated pillar[5]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 sulfonated pillar[5]arene and the guest molecule N1,N6-dimethylhexane-1,6-diaminium chloride (SMILES: C[NH2+]CCCCCC[NH2+]C.[Cl-].[Cl-]) in aqueous soluti... | eupmc | base |
t1_984 | task1 | 3.7491 | β-Cyclodextrin | (R)-N,N-Dimethyl-1-ferrocenylethylamine | v2 | You 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 |
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