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_1026 | 1035 | task1 | 3.7727 | Cucurbit[8]uril | Anthracene-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_8250 | 1377 | 8255 | task1 | 3.6067 | p-Sulfonatocalix[4]arene | Berberine 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_3798 | task1 | 2.1614 | Bis[quinoxaline-2,3-diylbis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]-9,10-dipropylanthracene and on dibenzylammonium | Dibenzylazanium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Bis[quinoxaline-2,3-diylbis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]-9,10-dipropylanthracene and on dibenzylammonium and the guest molecule Dibenzylazanium (SM... | eupmc | base |
t1_8042 | task1 | 6.0607 | bis(p-sulfonatocalix[4]arenes) | N′,N′′‐hexamethylenebis(1‐methyl‐4,4′‐bipyridinium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule bis(p-sulfonatocalix[4]arenes) and the guest molecule N′,N′′‐hexamethylenebis(1‐methyl‐4,4′‐bipyridinium in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_6209 | 6171 | task1 | 2.2041 | anti-Amide Naphthotube | Acetonitrile | v2 | You 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 Acetonitrile (SMILES: CC#N) in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_5667 | task1 | 1 | γ-Cyclodextrin | 1-Adamantanamine | v2 | You 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_1557 | task1 | 3.0414 | Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | Phenylephrine | v2 | You 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 Phenylephrine i... | eupmc | base |
t1_7156 | 7155 | task1 | 4.0806 | p-Sulfonatocalix[4]arene | 1,5-diazacyclooctane | v2 | You 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_6889 | task1 | 2.932 | Molecular Tweezer-sodium diacetate | L-lysine 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 diacetate and the guest molecule L-lysine hydrochloride (SMILES: C(CCN)CC(C(=O)O)N.Cl) in aqueous solution at standard condition... | eupmc | base |
t1_8539 | 8595 | 9229 | 9227 | 8593 | 8594 | 9225 | task1 | 6.8744 | Cucurbit[8]uril | 3,9-Dihydroxytriamantane | v2 | You 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_3914 | task1 | 2.8865 | 1-[5-(ethylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | 2-Acetamidopropanoate (Ac-L-Ala-O-) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 1-[5-(ethylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium and the guest molecule 2-Acetamidopropanoate (Ac-L-Ala-O-) in aqueous solution at standard cond... | eupmc | base |
t1_8098 | task1 | 7 | cucurbit[10]uril | Tris(2,2'-bipyridyl)iridium(III) | v2 | You 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[10]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%18N(C... | eupmc | base |
t1_8304 | task1 | 4.3424 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 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 Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule Methyl viologen (SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)... | eupmc | base |
t1_9324 | 926 | 798 | 8828 | task1 | 5.2272 | Cucurbit[8]uril | 2,7-Dihydroxynaphthalene | v2 | You 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_3493 | 3513 | task1 | 4.9764 | anti-Amide Naphthotube | 2-Methyl-3-phenyloxirane | v2 | You 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 2-Methyl-3-phenyloxirane (SMILES: CC1C(O1)C2=CC=CC=C2) in aqueous solution at standard conditions. Provide ... | eupmc | base |
t1_7432 | task1 | 2.2355 | β-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 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_6474 | task1 | 2.3222 | Calix[4]arene | D/L-Ornithine | v2 | You 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 D/L-Ornithine (SMILES: O=C(O)C(N)CCCN) in aqueous... | eupmc | base |
t1_2097 | 2103 | task1 | 2.891 | Dodecamethylbambus[6]uril | Chloride anion | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dodecamethylbambus[6]uril (SMILES: CN1[C@H]2[C@@H](N(C1=O)C)N3CN4[C@@H]5[C@@H](N(C(=O)N5C)C)N(C4=O)CN6[C@@H]7[C@@H](N(C(=O)N7C)C)N(C6=O)CN8[C@@H]9[C@@H](... | eupmc | base |
t1_9115 | task1 | 2.5465 | Oxatub[4]arene TA4 | trimethylsulfanium | v2 | You 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 trimethylsulfanium (SMILES: C[S+](C)C) in aqueous solution at standard conditions. Provide a single numerical v... | eupmc | base |
t1_8790 | task1 | 4 | Cucurbit[6]uril | 1-methyl-3-propylimidazol-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_6172 | task1 | 6.7709 | p-Sulfonatocalix[4]arene | 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 (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_3789 | task1 | 2.3424 | Tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyleneoxyethyleneoxy)]triphenylene and Dibenzylammonium guest | Dibenzylazanium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyleneoxyethyleneoxy)]triphenylene and Dibenzylammonium guest and the guest molecule Dibenzylazanium (SMILES:... | eupmc | base |
t1_5083 | task1 | 2 | 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane | 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-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane (SMILES: C1COCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Magnesium cation (SMILES: [Mg+2]) in... | eupmc | base |
t1_6414 | task1 | 1.6532 | p-sulfonatocalix[8]arene-(carboxymethyl-substituted) | Glycine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[8]arene-(carboxymethyl-substituted) and the guest molecule Glycine (SMILES: C(C(=O)O)N) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_6647 | 6648 | task1 | 1.4299 | p-sulfonatocalix[8]arene | Ascorbic 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[8]arene and the guest molecule Ascorbic Acid in aqueous solution at standard conditions. Provide a single numerical value.
Put your fin... | eupmc | base |
t1_5305 | task1 | 3.6 | Dicyclohexano-18-Crown-6 | 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 Dicyclohexano-18-Crown-6 (SMILES: C1CCC2C(C1)OCCOCCOC3CCCCC3OCCOCCO2) and the guest molecule Barium cation (SMILES: [Ba+2]) in aqueous solution at standa... | eupmc | base |
t1_9306 | task1 | 2.42 | α-Cyclodextrin | 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 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_8709 | task1 | 3.2041 | bisurea-receptor | Tetrabutylammonium 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 bisurea-receptor and the guest molecule Tetrabutylammonium bromide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Br-]) in aqueous solution at standard conditions. P... | eupmc | base |
t1_6213 | task1 | 3.8287 | syn-Amide Naphthotube | Dimethoxymethane | v2 | You 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 Dimethoxymethane (SMILES: COCOC) in aqueous solution at standard conditions. Provide a single numerical valu... | eupmc | base |
t1_7437 | task1 | 3.3418 | β-Cyclodextrin | Cycloheptanol | v2 | You 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_7474 | 7475 | task1 | 3.141 | Calix[4]arene | 1-isopropyl-4-methyl-2,3-diazabicyclo[2.2.2]octa-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 1-isopropyl-4-methyl-2,3-diazabicyclo[2.2.2]octa-... | eupmc | base |
t1_7902 | task1 | 4.2304 | Cucurbit[8]uril | Somatostatin | v2 | You 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_7386 | 1212 | 9335 | 794 | task1 | 3.9886 | Cucurbit[8]uril | 4-Iodophenol | v2 | You 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_1470 | task1 | 2.2695 | Triphenylene receptor | 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 Triphenylene receptor and the guest molecule L-Noradrenaline (SMILES: C1=CC(=C(C=C1C(CN)O)O)O) in aqueous solution at standard conditions. Provide a sing... | eupmc | base |
t1_358 | task1 | 1.233 | β-Cyclodextrin | 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 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_6401 | task1 | 2.828 | p-sulfonatocalix[6]arene-(mono aminoethyl-substituted) | D/L-Arginine | v2 | You 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-Arginine (SMILES: OC(=O)C(CCCNC(=[NH2+])N)N) in aqueous solution at sta... | eupmc | base |
t1_3619 | task1 | 6 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | 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 Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] and the guest molecule Pentane-1,5-diamine (SMILES: C(CCN)CCN) in aqueous solution at stan... | eupmc | base |
t1_1076 | task1 | 3.2529 | Mono(6-O-a-maltosyl)-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 Mono(6-O-a-maltosyl)-β-Cyclodextrin and the guest molecule Acridine red (SMILES: CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2.[Cl-]) in aqueous solution at st... | eupmc | base |
t1_1111 | task1 | 4.3502 | Hexakis(butanyloxy)-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 Hexakis(butanyloxy)-p-Sulfonatocalix[6]arene and the guest molecule Acridine red (SMILES: CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2.[Cl-]) in aqueous solut... | eupmc | base |
t1_5705 | task1 | 4.2718 | exo-Octa Acid | 1-Hexanaminium, N,N,N-trimethyl-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 exo-Octa Acid and the guest molecule 1-Hexanaminium, N,N,N-trimethyl-chloride (SMILES: CCCCCC[N+](C)(C)C.[Cl-]) in aqueous solution at standard condition... | eupmc | base |
t1_3163 | task1 | 4.8976 | Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | N-Methylquinuclidinium 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 N-Methylquinuclidinium iodide (SMILES: C[N+]12CCC(CC1)C... | eupmc | base |
t1_3931 | task1 | 2.5441 | 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | Formate | v2 | You 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 Formate in aqueous solution at standard conditions.... | eupmc | base |
t1_5160 | 8203 | task1 | 3.4741 | β-Cyclodextrin | 6-(p-toluidino)-2-naphthalenesulfonic acid sodium salt | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_5938 | task1 | 1 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene | 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 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene and the guest molecule 2-aminoethanol hydrochloride (S... | eupmc | base |
t1_6668 | task1 | 5.8062 | 4-sulfocalix[4]arene sodium salt | 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 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_6364 | task1 | 2.549 | p-Sulfonatocalix[6]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[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_7858 | task1 | 3.4624 | Dimetoxixylyleneglycoluril tetramer | Camptothecin | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dimetoxixylyleneglycoluril tetramer and the guest molecule Camptothecin (SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O) in aqueous solution... | eupmc | base |
t1_1327 | task1 | 2.1072 | 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 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_487 | task1 | 1.9345 | β-Cyclodextrin | (1S,2S)-trans-1,2-Cyclohexanediol | v2 | You 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_7927 | 7937 | task1 | 4.4942 | cucurbit[7]uril-tetraethylene glycol-berberine conjugate | Spermidine (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 cucurbit[7]uril-tetraethylene glycol-berberine conjugate and the guest molecule Spermidine (fully protonated form) in aqueous solution at standard condit... | eupmc | base |
t1_1479 | task1 | 2.3032 | Triphenylene receptor | Serotonin | v2 | You 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 Serotonin (SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN) in aqueous solution at standard conditions. Provide a single n... | eupmc | base |
t1_3088 | task1 | 4.7482 | Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | 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 Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane and the guest molecule Tetraethylammonium iodide (SMILES: CC[N+](CC)(CC)CC.[I-... | eupmc | base |
t1_8793 | task1 | 4.5378 | Cucurbit[6]uril | 1-hexyl-3-methylimidazol-3-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_1752 | task1 | 4.8062 | p-sulfonatocalix[8]arene | Coralyne 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[8]arene and the guest molecule Coralyne chloride in aqueous solution at standard conditions. Provide a single numerical value.
Put your... | eupmc | base |
t1_6468 | 7350 | task1 | 3 | Calix[4]arene | 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule D/L-lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous... | eupmc | base |
t1_5565 | task1 | 3.7853 | p-Sulfonatocalix[4]arene | Neutral red hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-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_8692 | task1 | 2.9031 | bisurea-receptor-NMe2 | Tetrabutylammonium 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 bisurea-receptor-NMe2 and the guest molecule Tetrabutylammonium bromide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Br-]) in aqueous solution at standard conditio... | eupmc | base |
t1_4155 | task1 | 2.55 | Cucurbit[8]uril | Cesium chloride, Caesium 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_7385 | 7354 | task1 | 4.3282 | p-Sulfonatocalix[4]arene | 2,4,6-triphenylpyrylium 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 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_2050 | task1 | 9.4314 | Cucurbit[8]uril | 1-Adamantylazanium | v2 | You 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_9308 | task1 | 2.4499 | α-Cyclodextrin | Glycyl-l-valine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_8492 | task1 | 5.0212 | Zeolite Y2.55 (FAU) | Dopamine 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 Zeolite Y2.55 (FAU) and the guest molecule Dopamine hydrochloride (SMILES: C1=CC(=C(C=C1CCN)O)O.Cl) in aqueous solution at standard conditions. Provide a... | eupmc | base |
t1_9339 | 1218 | task1 | 3.8325 | Cucurbit[8]uril | 4-Fluorophenol | v2 | You 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_1476 | task1 | 2.3747 | Triphenylene receptor | Tyramine | v2 | You 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 Tyramine (SMILES: C1=CC(=CC=C1CCN)O) in aqueous solution at standard conditions. Provide a single numerical ... | eupmc | base |
t1_6838 | 8569 | 8564 | 8566 | 8580 | 8567 | task1 | 4.6791 | β-Cyclodextrin | 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 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_938 | 9328 | task1 | 4.8808 | Cucurbit[8]uril | 1,6-Dihydroxynaphthalene | v2 | You 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_7861 | task1 | 4.0792 | Dimetoxinaphtaleneglycoluril tetramer | Ziprasidone | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dimetoxinaphtaleneglycoluril tetramer and the guest molecule Ziprasidone in aqueous solution at standard conditions. Provide a single numerical value.
P... | eupmc | base |
t1_7219 | task1 | 1.9777 | p-Sulfonatocalix[6]arene | Pinacolyl methylphosphonic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[6]arene (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_3628 | task1 | 3.2304 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | 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 Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] and the guest molecule L-Histidine (SMILES: C1=C(NC=N1)CC(C(=O)O)N) in aqueous solution at... | eupmc | base |
t1_7122 | task1 | 6.179 | sulfonated pillar[5]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[5]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_5911 | 5924 | task1 | 2.3765 | anti-Amide Naphthotube | Oxetane | v2 | You 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 Oxetane (SMILES: C1COC1) in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_6562 | task1 | 5.0792 | 5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene | H-Trp-Lys-Arg-pThr-Leu-Arg-Arg-Leu-OH | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene and the guest molecule H-Trp-Lys-Arg-pThr-Leu-Arg-Arg-Leu-OH in aqueous solution a... | eupmc | base |
t1_7793 | task1 | 4.2765 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | 1,4-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 1,4-phenylenedimethanaminium chloride (SMILES: [NH3+]C... | eupmc | base |
t1_7241 | task1 | 5.2625 | p-sulfocalixmethylcalix[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-sulfocalixmethylcalix[5]arene and the guest molecule Succinylcholine (SMILES: C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C) in aqueous solution at standard... | eupmc | base |
t1_6149 | task1 | 10.2304 | Cucurbit[8]uril | 1-Methyl-4-(pyridin-4-yl)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[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_3496 | 3476 | task1 | 4.4298 | syn-Amide Naphthotube | 2-(pent-4-en-1-yl)oxirane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule syn-Amide Naphthotube and the guest molecule 2-(pent-4-en-1-yl)oxirane (SMILES: C=CCCCC1CO1) in aqueous solution at standard conditions. Provide a single... | eupmc | base |
t1_2351 | task1 | 1.3945 | p-Sulfonatocalix[5]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[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_5945 | task1 | 1.8261 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene | 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 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene and the guest molecule Noradrenaline hydrochloride (S... | eupmc | base |
t1_1451 | task1 | 2.1732 | Triphenylene receptor | Phenethylammonium | v2 | You 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 Phenethylammonium in aqueous solution at standard conditions. Provide a single numerical value.
Put your fi... | eupmc | base |
t1_7023 | 7022 | task1 | 2.605 | p-Sulfonatocalix[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 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_7041 | task1 | 6.5185 | sulfonated pillar[7]arene | 1,4-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 sulfonated pillar[7]arene and the guest molecule 1,4-phenylenedimethanaminium chloride (SMILES: [NH3+]Cc1ccc(cc1)C[NH3+].[Cl-].[Cl-]) in aqueous solution... | eupmc | base |
t1_7114 | task1 | 5.6253 | sulfonated pillar[5]arene | Rocuronium | v2 | You 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 Rocuronium (SMILES: CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C) in aqueous so... | eupmc | base |
t1_5930 | task1 | 3.3424 | β-Cyclodextrin | Pyrene | v2 | You 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_1137 | 887 | task1 | 4.8231 | Cucurbit[8]uril | 2-Hydroxynaphthalene-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_1122 | task1 | 2.2788 | γ-Cyclodextrin | Pyronine 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 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_2461 | task1 | 3.6852 | β-Cyclodextrin | Sodium deoxycholate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_7845 | task1 | 4.3424 | Dimetoxinaphtaleneglycoluril | Camptothecin | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dimetoxinaphtaleneglycoluril and the guest molecule Camptothecin (SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O) in aqueous solution at sta... | eupmc | base |
t1_6329 | task1 | 6.1461 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | sulfonated acedan | v2 | You 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 sulfonated acedan in aqueous solution at stan... | eupmc | base |
t1_6818 | task1 | 7.721 | carboxylate pillar[6]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 carboxylate pillar[6]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-]) ... | eupmc | base |
t1_4152 | task1 | 2.64 | Cucurbit[8]uril | Rubidium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[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_3377 | 3362 | 3359 | task1 | 2.4365 | β-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 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_5523 | 5521 | task1 | 3.0777 | p-Sulfonatocalix[4]arene | asymmetric N,N-dimethylarginine | v2 | You 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_1793 | task1 | 1.301 | α-Cyclodextrin | 6-Phenylamino-naphthalene-2-sulfonic acid anion | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6765 | task1 | 3.73 | hexasodium p-sulfonatocalix[6]arene | 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 hexasodium p-sulfonatocalix[6]arene and the guest molecule Acetylcholine (SMILES: CC(=O)OCC[N+](C)(C)C) in aqueous solution at standard conditions. Provi... | eupmc | base |
t1_5670 | 5671 | 8434 | task1 | 3.3948 | γ-Cyclodextrin | 4-aminodiamantane | v2 | You 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_8685 | task1 | 4.0253 | bisurea-receptor-NO2 | 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-NO2 and the guest molecule Tetrabutylammonium nitrate in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_8368 | task1 | 0.7782 | γ-Cyclodextrin | 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 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_7369 | 7368 | task1 | 4.8095 | p-Sulfonatocalix[6]arene | Trimebutine | v2 | You 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_1721 | task1 | 8.5051 | Cucurbit[8]uril | Fenchol | v2 | You 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_8163 | 7079 | 7080 | task1 | 5.2833 | Cucurbit[6]uril | [2,2'-bipyridin]-5-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 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 |
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