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_6777 | task1 | 2.9335 | 4-sulfocalix[4]arene sodium salt | 4-Aminopyridine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_7353 | task1 | 5.1139 | Calix[4]arene | N6-Trimethyllysine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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-Trimethyllysine (SMILES: C[N+](C)(C)CCCCC(C(=O... | eupmc | base |
t1_5206 | task1 | 0.6998 | 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol | 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 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol and the guest molecule Rubidium cation (SMILES: [Rb+]) in aqueous solu... | eupmc | base |
t1_7434 | task1 | 2.9917 | β-Cyclodextrin | Cis-2-methylcyclohexanol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_6033 | task1 | 6.1072 | p-sulfonatocalix[4]arene-(methoxyphenyl-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-(methoxyphenyl-substituted) and the guest molecule Ac-AARKme3SAPY-NH2 (SMILES: OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1... | eupmc | base |
t1_4179 | task1 | 2.86 | Cucurbit[8]uril | Copper 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_1497 | task1 | 0 | Triphenylene receptor | D-Fructose | v2 | You 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-Fructose in aqueous solution at standard conditions. Provide a single numerical value.
Put your final ans... | eupmc | base |
t1_508 | task1 | 1.9797 | β-Cyclodextrin | O,O′-Di-p-toluoyl-L-tartaric 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_4148 | task1 | 2.49 | Cucurbit[8]uril | Sodium 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_8088 | task1 | 3.94 | 6I-O-(8-hydroxyquinoline)-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-(8-hydroxyquinoline)-2I,31- di-O-methylhexakis(2II-VII,3II-VII,6II-VII- tri-O-methyl)-B-cyclodextrin and the guest molecule taurocholic acid sodium ... | eupmc | base |
t1_5541 | 5515 | 5856 | task1 | 3.9074 | p-Sulfonatocalix[4]arene | N6-Dimethyllysine | v2 | You 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_6241 | 6228 | task1 | 2.2341 | 5-[4-[2-(dihydroxyboryl)benzylaminomethyl]benzoylamino]-1,3-xylylenebis(phosphonic acid lithium methyl) ester salt | 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 5-[4-[2-(dihydroxyboryl)benzylaminomethyl]benzoylamino]-1,3-xylylenebis(phosphonic acid lithium methyl) ester salt and the guest molecule Dopamine (SMILE... | eupmc | base |
t1_4141 | task1 | 2.66 | Cucurbit[8]uril | Potassium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_8043 | task1 | 5.1004 | tetra-endo-methyl octa acid cavitand | 3-hydroxynaphthalene-2-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 3-hydroxynaphthalene-2-carboxylic acid (SMILES: C1=CC=C2C=C(C(=CC2=C1)C(=O)O)O) in aqueous so... | eupmc | base |
t1_7849 | task1 | 4.0414 | Dimetoxinaphtaleneglycoluril dimer | PBS-1086 | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dimetoxinaphtaleneglycoluril dimer and the guest molecule PBS-1086 (SMILES: O=C1C=C(NC(=O)c2cc3ccccc3nc2O)[C@@H]([C@H]2[C@@H]1O2)O) in aqueous solution a... | eupmc | base |
t1_6848 | task1 | 4.3324 | sulfobutylether7-β-cyclodextrin | Rimantadine | v2 | You 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 Rimantadine in aqueous solution at standard conditions. Provide a single numerical value.
Put you... | eupmc | base |
t1_3801 | task1 | 2.4914 | 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline | 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline and one phenylenebis(oxy-p-phenylenemethylene)]bis(benzenemethaneaminium) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline and the guest molecule 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinox... | eupmc | base |
t1_9174 | task1 | 3.1106 | syn amine naphthotube | acetylphenylalanine | v2 | You 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 acetylphenylalanine (SMILES: OC(=O)C(Cc1ccccc1)NC(=O)C) in aqueous solution at standard conditions. Provide ... | eupmc | base |
t1_5287 | task1 | 1.7 | Dicyclohexano-18-Crown-6 | Sodium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dicyclohexano-18-Crown-6 (SMILES: C1CCC2C(C1)OCCOCCOC3CCCCC3OCCOCCO2) and the guest molecule Sodium cation (SMILES: [Na+]) in aqueous solution at standar... | eupmc | base |
t1_8774 | task1 | 4.7324 | ExBox.4Cl | PDI-bis(Bu-Me2N-EtOH).2Br | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule ExBox.4Cl and the guest molecule PDI-bis(Bu-Me2N-EtOH).2Br in aqueous solution at standard conditions. Provide a single numerical value.
Put your final ... | eupmc | base |
t1_7477 | task1 | 5.3979 | Calix[4]arene | Protonated DBN | v2 | You 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 Protonated DBN (SMILES: [NH]1=NC2CCC(C1)CC2) in a... | eupmc | base |
t1_1333 | task1 | 2.0792 | heptakis-O-(2-hydroxypropyl)-β Cyclodextrin | 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 heptakis-O-(2-hydroxypropyl)-β Cyclodextrin and the guest molecule 7-Methoxycoumarin in aqueous solution at standard conditions. Provide a single numeric... | eupmc | base |
t1_6178 | task1 | 1.2304 | syn-Amide Naphthotube | Nitromethane | v2 | You 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 Nitromethane in aqueous solution at standard conditions. Provide a single numerical value.
Put your final a... | eupmc | base |
t1_5845 | task1 | 8.9912 | sulfobutylether7-β-cyclodextrin | TMPyP4 | v2 | You 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 TMPyP4 (SMILES: C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)... | eupmc | base |
t1_3172 | task1 | 4.4314 | Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | Morphine | v2 | You 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 Morphine (SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=... | eupmc | base |
t1_6002 | 5972 | task1 | 1.8613 | Hexakis(2,3,6-tri-o-methyl)-alpha-cyclodextrin | Sodium dicyanamide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Hexakis(2,3,6-tri-o-methyl)-alpha-cyclodextrin (SMILES: COC[C@@H]1[C@H]2[C@H]([C@H]([C@H](O1)O[C@H]3[C@H](O[C@@H]([C@@H]([C@@H]3OC)OC)O[C@H]4[C@H](O[C@@H... | eupmc | base |
t1_7924 | 7923 | task1 | 3.842 | cucurbit[7]uril-tetraethylene glycol-berberine conjugate | Pentane-1,5-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[7]uril-tetraethylene glycol-berberine conjugate and the guest molecule Pentane-1,5-diamine (SMILES: C(CCN)CCN) in aqueous solution at standard c... | eupmc | base |
t1_5695 | task1 | 1.2304 | Octa acid cavitand | Sodium 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 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_2332 | task1 | 3.4281 | β-Cyclodextrin | 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 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_5567 | task1 | 4.8976 | sulfobutylether7-β-cyclodextrin | 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 sulfobutylether7-β-cyclodextrin and the guest molecule Thiazole orange (SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C2=CC=CC=C2SC1=CC3=CC=[N+](C4=CC=CC=C34)C)... | eupmc | base |
t1_5677 | 5642 | task1 | 3.7727 | tetra-endo-methyl octa acid cavitand | 4-Cyanobenzoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetra-endo-methyl octa acid cavitand and the guest molecule 4-Cyanobenzoic acid (SMILES: C1=CC(=CC=C1C#N)C(=O)O) in aqueous solution at standard conditio... | eupmc | base |
t1_7062 | task1 | 6.1644 | Cucurbit[8]uril | Tetradecyltrimethylammonium 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_6341 | task1 | 2.4533 | p-sulfonatocalix[4]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[4]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_6443 | task1 | 2.6263 | p-sulfonatocalix[8]arene-(mono aminoethyl-substituted) | 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-(mono aminoethyl-substituted) and the guest molecule D/L-Tryptophan (SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)N) in aqueous solution at... | eupmc | base |
t1_2940 | task1 | 6.6628 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | Benzidine | v2 | You 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 Benzidine (SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N) in aqueou... | eupmc | base |
t1_8725 | task1 | 4.8998 | 4-(2,7-di-tert-butyl-9,9-dimethyl-5-(3-(pyridin-2-yl)-5-(pyridin-3-yl)phenyl)-9H-xanthen-4-yl)benzoate-platinum(II) chlorid | (2R)-2-amino-3-sulfanylpropanoic 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 4-(2,7-di-tert-butyl-9,9-dimethyl-5-(3-(pyridin-2-yl)-5-(pyridin-3-yl)phenyl)-9H-xanthen-4-yl)benzoate-platinum(II) chlorid and the guest molecule (2R)-2... | eupmc | base |
t1_1163 | task1 | 5.0414 | p-Sulfonatocalix[6]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[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_2060 | task1 | 7.1461 | Cucurbit[8]uril | 3-Hydroxyadamantan-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[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_7119 | task1 | 6.4579 | carboxylate pillar[6]arene | 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 carboxylate pillar[6]arene and the guest molecule Vecuronium (SMILES: CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C) in aqueous... | eupmc | base |
t1_1074 | task1 | 3.42 | β-Cyclodextrin | 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 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_6820 | task1 | 6.5611 | sulfonated pillar[7]arene | 1,4-bis(trimethyl-l4-azaneyl)cyclohexane | v2 | You 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 1,4-bis(trimethyl-l4-azaneyl)cyclohexane (SMILES: C[N+]([C@@H]1CC[C@H](CC1)[N+](C)(C)C)(C)C.[I-].[I-]) i... | eupmc | base |
t1_5202 | task1 | 2 | 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol | 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 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol and the guest molecule Potassium cation (SMILES: [K+]) in aqueous solu... | eupmc | base |
t1_3739 | task1 | 2.3324 | Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(methylene))tetrakis(phosphonate) | 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 Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(... | eupmc | base |
t1_6494 | 6487 | task1 | 3.8193 | (2-(((anthracen-9-ylmethyl)(methyl)amino)methyl)phenyl)boronic acid | Dopamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule (2-(((anthracen-9-ylmethyl)(methyl)amino)methyl)phenyl)boronic acid (SMILES: B(C1=CC=CC=C1CN(C)CC2=C3C=CC=CC3=CC4=CC=CC=C42)(O)O) and the guest molecule ... | eupmc | base |
t1_7790 | task1 | 1.3979 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | 1,4-phenylenedimethanol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule 1,4-phenylenedimethanol (SMILES: OCc1ccc(cc1)CO) in aq... | eupmc | base |
t1_5229 | task1 | 2 | [3.3.3]Cryptand | Sodium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule [3.3.3]Cryptand and the guest molecule Sodium cation (SMILES: [Na+]) in aqueous solution at standard conditions. Provide a single numerical value.
Put y... | eupmc | base |
t1_7390 | task1 | 1.5611 | α-Cyclodextrin | Cyclopentanol | v2 | You 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_491 | task1 | 2.5172 | β-Cyclodextrin | (R)-(-)-1-Cyclohexylethylamine | v2 | You 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_7910 | 7963 | task1 | 3.3741 | Cucurbit[8]uril | L-Aspartyl-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 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_6696 | task1 | 3 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | 2,3-Diazabicyclo(2.2.2)oct-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 tetrasulfonato-tetrakis(n-butyl)-calix[4]arene and the guest molecule 2,3-Diazabicyclo(2.2.2)oct-2-ene (SMILES: C1CC2CCC1N=N2) in aqueous solution at sta... | eupmc | base |
t1_6447 | task1 | 6.444 | Cucurbit[7]uril-tetramethylrhodamine conjugate | Phe-Gly-Gly | v2 | You 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-tetramethylrhodamine conjugate and the guest molecule Phe-Gly-Gly (SMILES: C1=CC=C(C=C1)CC(C(=O)NCC(=O)NCC(=O)O)N) in aqueous solution at... | eupmc | base |
t1_8049 | task1 | 3.2742 | tetra-endo-ethyl octa acid | 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-ethyl octa acid and the guest molecule 1,3-benzodioxole-5-carboxylic acid (SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)O) in aqueous solution at standard... | eupmc | base |
t1_5970 | task1 | 0.9542 | tetra-endo-methyl octa acid cavitand | Sodium dicyanamide | v2 | You 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 dicyanamide (SMILES: C(#N)[N-]C#N.[Na+]) in aqueous solution at standard conditions. P... | eupmc | base |
t1_7778 | task1 | 0 | Cucurbit[6]uril | 1-ethyl-3-methylimidazolium tetrafluoroborate | v2 | You 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_8012 | task1 | 6.7324 | carboxylated azocalix[4]arene | [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylated azocalix[4]arene and the guest molecule [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]hen... | eupmc | base |
t1_7815 | task1 | 6.7709 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | Azure A | v2 | You 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 Azure A (SMILES: C[N+](=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C... | eupmc | base |
t1_7111 | task1 | 7.2279 | sulfonated pillar[5]arene | diammonium-1,5-pentane 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 diammonium-1,5-pentane chloride (SMILES: [NH3+]CCCCC[NH3+].[Cl-].[Cl-]) in aqueous solution at standard ... | eupmc | base |
t1_8239 | task1 | 2.4281 | γ-Cyclodextrin | 1-adamantane carboxylate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_4330 | task1 | 4.2304 | p-Sulfonatocalix[4]arene | Lanthanum(III) nitrate hexahydrate | v2 | You 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_6016 | task1 | 6.7959 | Cucurbit[8]uril | Leu-Met-Gly-Gly-Tyr | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_6576 | task1 | 3.19 | hexasodium p-sulfonatocalix[6]arene | Glycyl-l-leucine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule hexasodium p-sulfonatocalix[6]arene and the guest molecule Glycyl-l-leucine in aqueous solution at standard conditions. Provide a single numerical value.... | eupmc | base |
t1_3435 | task1 | 2.7193 | anti-Amide Naphthotube | 1,2-Propylene oxide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule anti-Amide Naphthotube and the guest molecule 1,2-Propylene oxide in aqueous solution at standard conditions. Provide a single numerical value.
Put your... | eupmc | base |
t1_1305 | task1 | 4.8692 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | Nizatidine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] and the guest molecule Nizatidine in aqueous solution at standard conditions. Provide a si... | eupmc | base |
t1_7198 | task1 | 4.6998 | p-Sulfonatocalix[4]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[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_7319 | task1 | 4.143 | p-Sulfonatocalix[6]arene | Copper 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 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_7532 | task1 | 2.1271 | anti-Amide Naphthotube | Oxazole | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule anti-Amide Naphthotube and the guest molecule Oxazole in aqueous solution at standard conditions. Provide a single numerical value.
Put your final answe... | eupmc | base |
t1_3082 | task1 | 2.9294 | Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | Tetramethylammonium 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 Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane and the guest molecule Tetramethylammonium iodide (SMILES: C[N+](C)(C)C.[I-]) ... | eupmc | base |
t1_7027 | task1 | 11.5132 | sulfonated pillar[5]arene | N1,N1,N6,N6-tetramethylhexane-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,N6,N6-tetramethylhexane-1,6-diaminium chloride (SMILES: C[NH+](CCCCCC[NH+](C)C)C.[Cl-].[Cl-]) in a... | eupmc | base |
t1_2389 | task1 | 4.6021 | Octa acid cavitand | 4-Ethylbenzoic 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_5338 | task1 | 0.1492 | Ethylenediaminetetraacetic acid | 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 Ethylenediaminetetraacetic acid (SMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O) and the guest molecule Cesium cation (SMILES: [Cs+]) in aqueous solution... | eupmc | base |
t1_6815 | task1 | 8.3139 | sodium sulfonated pillar[6]arene | cyclohexane-1,4-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 cyclohexane-1,4-diaminium chloride (SMILES: [NH3+][C@@H]1CC[C@H](CC1)[NH3+].[Cl-].[Cl-]) in aqueo... | eupmc | base |
t1_6544 | task1 | 3.4914 | p-Sulfonatocalix[6]arene | Lysyllysyllysine | v2 | You 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_3453 | task1 | 2.4654 | anti-Amide Naphthotube | (2R,3S)-2,3-Dimethyloxirane | v2 | You 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 (2R,3S)-2,3-Dimethyloxirane (SMILES: CC1C(O1)C) in aqueous solution at standard conditions. Provide a singl... | eupmc | base |
t1_6023 | task1 | 6.3766 | Cucurbit[8]uril | L-methionyl-L-lysylglycylglycyl-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_3031 | task1 | 3.5564 | Acyclic di-(sodium(3-((4-(2-azidoethoxy)naphthalen-1-yl)oxy)propane-1-sulfonate) Cucurbituril (tetrametic glycourilunit)sodium | Acetylcholine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Acyclic di-(sodium(3-((4-(2-azidoethoxy)naphthalen-1-yl)oxy)propane-1-sulfonate) Cucurbituril (tetrametic glycourilunit)sodium and the guest molecule Ace... | eupmc | base |
t1_4947 | task1 | 4.2041 | Cucurbit[8]uril | 2,3-Diazabicyclo(2.2.2)oct-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 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_4328 | task1 | 4.2304 | p-Sulfonatocalix[4]arene | Lanthanum chloride heptahydrate | v2 | You 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_8121 | task1 | 0.4378 | γ-Cyclodextrin | N-retinylidine-N-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 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_3940 | task1 | 2.7672 | 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | 2-Acetamido-3-Phenylpropanoate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium and the guest molecule 2-Acetamido-3-Phenylpropanoate in aqueous solution ... | eupmc | base |
t1_986 | task1 | 3.8261 | β-Cyclodextrin | (S)-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 |
t1_9010 | task1 | 4.1139 | Zorb[4]arene | cyclohepta-2,4,6-trien-1-ylium | v2 | You 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 cyclohepta-2,4,6-trien-1-ylium (SMILES: c1cccc[cH+]c1) in aqueous solution at standard conditions. Provide a single n... | eupmc | base |
t1_1298 | task1 | 4.5441 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | 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 Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] and the guest molecule Ranitidine (SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C) in a... | eupmc | base |
t1_3862 | task1 | 3.1761 | Tetraphosphonate cyclophane | 2-Phenylethylamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetraphosphonate cyclophane and the guest molecule 2-Phenylethylamine (SMILES: C1=CC=C(C=C1)CCN) in aqueous solution at standard conditions. Provide a si... | eupmc | base |
t1_8797 | task1 | 1.9395 | Cucurbit[5]uril | helium | v2 | You 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_2364 | task1 | 1.9138 | p-Sulfonatocalix[6]arene | 2,3-Diazabicyclo(2.2.2)oct-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[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_2072 | task1 | 9.8388 | Cucurbit[8]uril | ((Dimethylamino)methyl)ferrocene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_6301 | task1 | 2.4857 | p-sulfonatocalix[4]arene-(mono-carboxymethyl-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-carboxymethyl-substituted) and the guest molecule D/L-histidine (SMILES: NC(C(=O)O)Cc1c[nH]cn1) in aqueous solution at sta... | eupmc | base |
t1_3902 | task1 | 1.699 | 2-Acetylguanidinium | 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 2-Acetylguanidinium and the guest molecule 2-Acetamidopropanoate (Ac-L-Ala-O-) in aqueous solution at standard conditions. Provide a single numerical val... | eupmc | base |
t1_6811 | task1 | 1.1801 | p-Sulfonatocalix[4]arene | 6-aminohexanoate | v2 | You 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_6239 | task1 | 3.3118 | 5-[4-[2-(dihydroxyboryl)benzylaminomethyl]benzoylamino]-1,3-xylylenebis(phosphonic acid lithium methyl) ester 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)benzylaminomethyl]benzoylamino]-1,3-xylylenebis(phosphonic acid lithium methyl) ester salt and the guest molecule Alizarin comple... | eupmc | base |
t1_9139 | task1 | 1.66 | Cucurbit[6]uril | Urea | v2 | You 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_7396 | task1 | 2.4771 | α-Cyclodextrin | Hexanoate | v2 | You 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_6348 | task1 | 2.6232 | p-sulfonatocalix[4]arene-(mono aminoethyl-substituted) | D/L-Serine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(mono aminoethyl-substituted) and the guest molecule D/L-Serine (SMILES: OCC(C(=O)O)N) in aqueous solution at standard condition... | eupmc | base |
t1_6342 | task1 | 6.3222 | Cucurbit[8]uril | Mono-methyl viologen Gly4 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_4976 | task1 | 2.84 | p-Sulfonatocalix[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 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_6362 | task1 | 3.1608 | p-Sulfonatocalix[6]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[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_6143 | task1 | 4.4843 | Positand 1 | 4-Methylbenzoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Positand 1 and the guest molecule 4-Methylbenzoic acid (SMILES: CC1=CC=C(C=C1)C(=O)O) in aqueous solution at standard conditions. Provide a single numeri... | eupmc | base |
t1_1773 | task1 | 4.0828 | Cucurbit[8]uril | Sanguinarine | v2 | You 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_8452 | task1 | 6.0792 | Sulfonated azocalix[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 Sulfonated azocalix[4]arene 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 aqu... | eupmc | base |
t1_4043 | task1 | 3.71 | Cucurbit[5]uril | Ytterbium 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 |
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