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_6571 | task1 | 3.11 | p-Sulfonatocalix[4]arene | Triglycine | v2 | You 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_3076 | task1 | 5.301 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | 2-methylisoquinolin-2-ium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane and the guest molecule 2-methylisoquinolin-2-ium (SMILES: C[N+]1=CC2=CC=CC=C2C=C... | eupmc | base |
t1_664 | task1 | 1.9731 | β-Cyclodextrin | (R)-(-)-2-Phenylbutyric 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_4958 | task1 | 2.7709 | Cucurbit[6]uril | Hexanoic 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_6826 | task1 | 8.6444 | sulfonated pillar[5]arene | N,N,N-trimethylhexan-1-aminium 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 sulfonated pillar[5]arene and the guest molecule N,N,N-trimethylhexan-1-aminium bromide (SMILES: CCCCCC[N+](C)(C)C.[Br-]) in aqueous solution at standard... | eupmc | base |
t1_1569 | task1 | 4.5441 | Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | Cimetidine | v2 | You 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 Cimetidine in a... | eupmc | base |
t1_4348 | task1 | 3.81 | p-Sulfonatocalix[4]arene | Ytterbium(III) 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_4931 | task1 | 6.2788 | p-sulfonatocalix[8]arene | Rhodamine 6G | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[8]arene and the guest molecule Rhodamine 6G (SMILES: CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.[Cl-]) in aqueou... | eupmc | base |
t1_6015 | task1 | 6.5224 | Cucurbit[8]uril | L-methionyl-L-leucylglycylglycyl-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_5174 | task1 | 2.05 | 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane | 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 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCCOCC2) and the guest molecule Rubidium cation (SMILE... | eupmc | base |
t1_7108 | task1 | 4.9956 | sulfonated pillar[5]arene | cyclohexanaminium 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 cyclohexanaminium chloride (SMILES: [NH3+]C1CCCCC1.[Cl-]) in aqueous solution at standard conditions. Pr... | eupmc | base |
t1_7781 | task1 | 4.2041 | Dodecamethylbambus[6]uril | Nitrate 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 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_6684 | task1 | 2.8865 | p-Sulfonatothiacalix[4]arene sodium salt | Lidocaine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatothiacalix[4]arene sodium salt and the guest molecule Lidocaine (SMILES: CCN(CC)CC(=O)NC1=C(C=CC=C1C)C) in aqueous solution at standard conditi... | eupmc | base |
t1_2392 | 5571 | task1 | 4.9967 | Octa acid cavitand | 4-Chlorobenzoic 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_7179 | 7183 | task1 | 3.5149 | Calix[4]arene | L-carnitine | v2 | You 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 L-carnitine (SMILES: C[N+](C)(C)CC(CC(=O)[O-])O) ... | eupmc | base |
t1_716 | task1 | 1.7973 | β-Cyclodextrin | (S)-(+)-1-Phenyl-1,2-ethanediol | v2 | You 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_2986 | task1 | 1.7259 | β-Cyclodextrin | 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 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_2969 | task1 | 4.3979 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | Benzoic 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 Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule Benzoic acid (SMILES: C1=CC=C(C=C1)C(=O)O) in aqueous solu... | eupmc | base |
t1_390 | task1 | 2.3579 | β-Cyclodextrin | (S)-(+)-Benzyl glycidyl ether | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_7355 | task1 | 4.8241 | 4-sulfocalix[4]arene sodium salt | Morin | v2 | You 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_478 | task1 | 2.1732 | β-Cyclodextrin | (2R)-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_6931 | task1 | 4.0682 | Molecular Tweezer-lithium diphosphate | Arginylglycylaspartic 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 Molecular Tweezer-lithium diphosphate and the guest molecule Arginylglycylaspartic acid (SMILES: C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)N)CN=C(N)N) in aqueou... | eupmc | base |
t1_9143 | task1 | 2.0792 | syn amine naphthotube | 2-amino-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 syn amine naphthotube and the guest molecule 2-amino-2-phenylacetic acid (SMILES: C1=CC=C(C=C1)C(C(=O)O)N) in aqueous solution at standard conditions. Pr... | eupmc | base |
t1_6411 | task1 | 3.6323 | p-sulfonatocalix[8]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 p-sulfonatocalix[8]arene and the guest molecule D/L-lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard conditions. Provide a single numer... | eupmc | base |
t1_8686 | task1 | 3.5198 | bisurea-receptor | 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 and the guest molecule Tetrabutylammonium nitrate in aqueous solution at standard conditions. Provide a single numerical value.
Put you... | eupmc | base |
t1_3544 | task1 | 6.699 | Cucurbit[8]uril | L-Tyrosyl-L-Lysyl-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 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_8999 | task1 | 5.2625 | Corral[5]arene | (1s,3s,5s,7s)-N1,N1,N1,N3,N3,N3-hexamethyladamantane-1,3-diaminium | v2 | You 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 (1s,3s,5s,7s)-N1,N1,N1,N3,N3,N3-hexamethyladamantane-1,3-diaminium in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_9118 | task1 | 3.387 | Oxatub[4]arene TA4 | 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 Oxatub[4]arene TA4 and the guest molecule 1-hexylpyridin-1-ium in aqueous solution at standard conditions. Provide a single numerical value.
Put your fi... | eupmc | base |
t1_6022 | task1 | 4.6021 | p-sulfonatocalix[4]arene-(2,3-dimethoxyphenyl-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-(2,3-dimethoxyphenyl-substituted) and the guest molecule Ac-AARKSAPY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=... | eupmc | base |
t1_5027 | task1 | 2 | 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane | Rubidium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane (SMILES: C1COCCN2CCOCCN1CCOCCOCC2) and the guest molecule Rubidium cation (SMILES: [Rb+]) in aqueous s... | eupmc | base |
t1_1079 | task1 | 3.3802 | Mono[2-O-(2-hydroxypropyl)]-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[2-O-(2-hydroxypropyl)]-β-Cyclodextrin and the guest molecule Acridine red (SMILES: CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2.[Cl-]) in aqueous solutio... | eupmc | base |
t1_439 | task1 | 2.1461 | β-Cyclodextrin | (S)-(+)-3-Bromo-2-methyl-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_7651 | task1 | 3.8129 | Dodeca(4-carboxybenzyl)bambus[6]uril | periodate 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 Dodeca(4-carboxybenzyl)bambus[6]uril and the guest molecule periodate ion in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_8026 | task1 | 4.5441 | 5,11,17,23-Tetraamino-25,26,27,28-tetrahydroxycalix[4]arene | silicon(IV) phthalocyanine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23-Tetraamino-25,26,27,28-tetrahydroxycalix[4]arene and the guest molecule silicon(IV) phthalocyanine in aqueous solution at standard conditions.... | eupmc | base |
t1_85 | task1 | 7.2041 | Cucurbit[8]uril | 6-Methyl-6-dehydro-17alpha-acetoxyprogesterone | v2 | You 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_5245 | task1 | 2 | [3.3.3]Cryptand | Calcium 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 Calcium cation (SMILES: [Ca+2]) in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_1578 | task1 | 4.2788 | Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | Histamine | v2 | You 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 Histamine (SMIL... | eupmc | base |
t1_3745 | task1 | 2.0086 | 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) | 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 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_5851 | task1 | 2 | syn-Amide Naphthotube | Acetone | v2 | You 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 Acetone (SMILES: CC(=O)C) in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_1500 | task1 | 0 | Triphenylene receptor | D-Cellobiose | v2 | You 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-Cellobiose in aqueous solution at standard conditions. Provide a single numerical value.
Put your final a... | eupmc | base |
t1_6029 | task1 | 5 | p-sulfonatocalix[4]arene-(nitro-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-(nitro-substituted) and the guest molecule Ac-AARKme3SAPY-NH2 (SMILES: OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1)O)C)NC(... | eupmc | base |
t1_6428 | task1 | 1.5051 | p-sulfonatocalix[8]arene-(mono cyanomethyl-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-(mono cyanomethyl-substituted) and the guest molecule Glycine (SMILES: C(C(=O)O)N) in aqueous solution at standard conditions. P... | eupmc | base |
t1_2991 | task1 | 4.8513 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]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 Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule Dopamine (SMILES: C1=CC(=C(C=C1CCN)O)O) in aqueous solutio... | eupmc | base |
t1_6802 | task1 | 8.0414 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | 5, 10, 15, 20-Tetrakis-(4-sulfonatophenyl)-porphyrin | v2 | You 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 5, 10, 15, 20-Tetrakis-(4-sulfonatophenyl)-po... | eupmc | base |
t1_7029 | task1 | 11.2253 | sodium sulfonated pillar[6]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 sodium sulfonated pillar[6]arene and the guest molecule N1,N1,N6,N6-tetramethylhexane-1,6-diaminium chloride (SMILES: C[NH+](CCCCCC[NH+](C)C)C.[Cl-].[Cl-... | eupmc | base |
t1_6238 | task1 | 3.2041 | 5-[4-(2-dihydroxyboryl-benzylamino)-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-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt and the guest molecule Alizarin complexone... | eupmc | base |
t1_7238 | task1 | 6.0294 | p-Sulfonatocalix[4]arene | Succinylcholine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_8682 | task1 | 4.3909 | bisurea-receptor-NO2 | Tetrabutylammonium 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 bisurea-receptor-NO2 and the guest molecule Tetrabutylammonium chloride (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]) in aqueous solution at standard conditio... | eupmc | base |
t1_3447 | task1 | 2.4518 | anti-Amide Naphthotube | 2,2-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 2,2-Dimethyloxirane in aqueous solution at standard conditions. Provide a single numerical value.
Put your... | eupmc | base |
t1_6561 | task1 | 4.699 | 4-sulfocalix[4]arene sodium salt | 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 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_8350 | 2488 | task1 | 6.2999 | Hemimethyl-substituted Cucurbit[7]uril, Cucurbituril[7] | 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 1,10-Phenanthroline (SMILES: C12=C(N=CC=C3)C3=CC=C1C=CC=N2) in aqueous sol... | eupmc | base |
t1_6012 | task1 | 6.2227 | Cucurbit[8]uril | Leu-met-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_5030 | task1 | 2 | 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane | Cesium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane (SMILES: C1COCCN2CCOCCN1CCOCCOCC2) and the guest molecule Cesium cation (SMILES: [Cs+]) in aqueous sol... | eupmc | base |
t1_6375 | task1 | 2.6365 | p-sulfonatocalix[6]arene-(mono carboxymethyl-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[6]arene-(mono carboxymethyl-substituted) and the guest molecule D/L-Tryptophan (SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)N) in aqueous solution... | eupmc | base |
t1_1785 | task1 | 2.3802 | Octa-(6-O-(1-ethoxypropan-2-ol))-γ-Cyclodextrine | 8-(phenylamino)naphthalene-1-sulfonic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Octa-(6-O-(1-ethoxypropan-2-ol))-γ-Cyclodextrine and the guest molecule 8-(phenylamino)naphthalene-1-sulfonic acid (SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=... | eupmc | base |
t1_6194 | task1 | 7.0414 | p-sulfonatocalix[4]arene-(naphthoylamide-substituted) | H-ARTK(me3)QTARKSTGY-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-(naphthoylamide-substituted) and the guest molecule H-ARTK(me3)QTARKSTGY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O... | eupmc | base |
t1_6184 | task1 | 1.8129 | syn-Amide Naphthotube | Thiane | v2 | You 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 Thiane (SMILES: C1CCSCC1) in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_1097 | task1 | 1.8388 | Mono(6-O-a-maltosyl)-β-Cyclodextrin | 8-(phenylamino)naphthalene-1-sulfonic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Mono(6-O-a-maltosyl)-β-Cyclodextrin and the guest molecule 8-(phenylamino)naphthalene-1-sulfonic acid (SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=... | eupmc | base |
t1_8449 | 6945 | task1 | 4.3891 | Molecular Tweezer-lithium diphosphate | 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-lithium diphosphate and the guest molecule L-lysine hydrochloride (SMILES: C(CCN)CC(C(=O)O)N.Cl) in aqueous solution at standard condit... | eupmc | base |
t1_2472 | task1 | 3.8868 | Mono(6-amino-6-deoxy)-β-Cyclodextrin | Sodium deoxycholate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Mono(6-amino-6-deoxy)-β-Cyclodextrin (SMILES: C([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]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([... | eupmc | base |
t1_6400 | task1 | 2.9912 | p-sulfonatocalix[6]arene-(mono aminoethyl-substituted) | D/L-lysine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[6]arene-(mono aminoethyl-substituted) and the guest molecule D/L-lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard cond... | eupmc | base |
t1_3157 | task1 | 3.8129 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | Acetylcholine 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 Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane and the guest molecule Acetylcholine chloride (SMILES: CC(=O)OCC[N+](C)(C)C.[Cl-... | eupmc | base |
t1_1467 | task1 | 2.3096 | Triphenylene receptor | Epinephrine,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 Triphenylene receptor and the guest molecule Epinephrine,L-Adrenaline (SMILES: CNCC(C1=CC(=C(C=C1)O)O)O) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_9119 | task1 | 2.5821 | Oxatub[4]arene TA4 | 1,3-dimethyl-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 Oxatub[4]arene TA4 and the guest molecule 1,3-dimethyl-1H-imidazol-3-ium in aqueous solution at standard conditions. Provide a single numerical value.
P... | eupmc | base |
t1_2384 | task1 | 2.7316 | Octa acid cavitand | Benzoic 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_6402 | task1 | 2.7589 | p-sulfonatocalix[6]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[6]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_3649 | task1 | 6 | Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) | 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 Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) and the guest molecule Pentane-1,5-diamine (SM... | eupmc | base |
t1_5744 | 5745 | task1 | 2.1615 | Octa acid cavitand | Sodium trifluoromethanesulfonate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6658 | task1 | 4.0755 | p-Sulfonatocalix[4]arene | norfloxacin | v2 | You 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_7377 | 7376 | task1 | 3.3255 | β-Cyclodextrin | 1-adamantyltrimethylammonium | v2 | You 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_6570 | task1 | 3.23 | p-Sulfonatocalix[4]arene | 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 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_8552 | 8553 | task1 | 6.1731 | Zeolite Y15 (FAU15) | 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 Zeolite Y15 (FAU15) and the guest molecule Serotonin (SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN) in aqueous solution at standard conditions. Provide a single num... | eupmc | base |
t1_589 | task1 | 7.2788 | Cucurbit[8]uril | Proflavine | v2 | You 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_7373 | 7372 | task1 | 3.1583 | β-Cyclodextrin | (Trimethylamino)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 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_6540 | task1 | 4.5441 | p-Sulfonatocalix[4]arene | Arginyl-arginyl-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[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_1329 | task1 | 1.6128 | γ-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 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_2583 | task1 | 5.3096 | Cucurbit[8]uril | Isodoxa | v2 | You 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_7856 | task1 | 4.5563 | Dimetoxinaphtaleneglycoluril trimer | 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 trimer 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 ... | eupmc | base |
t1_363 | task1 | 2.1139 | β-Cyclodextrin | N-Acetyl-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 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_8194 | 8064 | task1 | 5.9401 | Cucurbit[8]uril | 3-(2,3,5,6-tetrafluorobenzyl)-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_5168 | task1 | 1.65 | 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane | 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 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCCOCC2) and the guest molecule Sodium cation (SMILES:... | eupmc | base |
t1_500 | task1 | 1.2964 | β-Cyclodextrin | Dibenzoyl-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_2480 | task1 | 3.3634 | Mono(6-amino-6-deoxy)-β-Cyclodextrin | Sodium taurocholate | v2 | You 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-amino-6-deoxy)-β-Cyclodextrin (SMILES: C([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]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([... | eupmc | base |
t1_6167 | task1 | 1.301 | anti-Amide Naphthotube | 2-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 anti-Amide Naphthotube and the guest molecule 2-Propanol (SMILES: CC(C)O) in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_7412 | task1 | 2.5775 | α-Cyclodextrin | N-Methylhexylammonium | v2 | You 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_6492 | task1 | 3.3075 | (2-(((anthracen-9-ylmethyl)(methyl)amino)methyl)phenyl)boronic acid | 1,2-Dihydroxybenzene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule (2-(((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_2375 | task1 | 3.4425 | Cucurbit[8]uril | 2,3-Diazabicyclo[2.2.1]-hept-2-ene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6486 | task1 | 7.6335 | p-Sulfonatocalix[4]arene | Diquat | v2 | You 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_6044 | task1 | 6.9206 | p-sulfonatocalix[4]arene-(methoxyphenyl-substituted) | Lucigenin | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(methoxyphenyl-substituted) and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[O-][... | eupmc | base |
t1_2975 | task1 | 4.5798 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 2,4,6-Trinitrophenol | v2 | You 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 2,4,6-Trinitrophenol (SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O... | eupmc | base |
t1_7463 | task1 | 2.8129 | p-Sulfonatocalix[4]arene | Camphor | v2 | You 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_8743 | 8824 | task1 | 4.645 | Cucurbit[8]uril | naphthalene | v2 | You 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_6170 | task1 | 0.9031 | syn-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 syn-Amide Naphthotube and the guest molecule Acetonitrile (SMILES: CC#N) in aqueous solution at standard conditions. Provide a single numerical value.
P... | eupmc | base |
t1_6018 | task1 | 4.8762 | p-sulfonatocalix[4]arene-(bromo-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-(bromo-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_8699 | task1 | 3.6821 | bisurea-receptor-F | 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-F and the guest molecule Tetrabutylammonium nitrate in aqueous solution at standard conditions. Provide a single numerical value.
Put y... | eupmc | base |
t1_5040 | task1 | 2 | 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane | Strontium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane (SMILES: C1COCCN2CCOCCN1CCOCCOCC2) and the guest molecule Strontium cation (SMILES: [Sr+2]) in aqueous... | eupmc | base |
t1_7145 | task1 | 3.87 | β-Cyclodextrin | 2-Adamantylamine 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_5661 | 5664 | task1 | 2.4358 | β-Cyclodextrin | 4,9-diaminodiamantane | v2 | You 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_7657 | task1 | 5.6812 | Dodeca(4-carboxybenzyl)bambus[6]uril | Nitrate 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 Dodeca(4-carboxybenzyl)bambus[6]uril and the guest molecule Nitrate ion (SMILES: [N+](=O)([O-])[O-]) in aqueous solution at standard conditions. Provide ... | eupmc | base |
t1_582 | task1 | 0.9986 | β-Cyclodextrin | (S)-(+)-alpha-Methoxyphenylacetic 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 |
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