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_8021 | task1 | 4 | 5,11,17,23-Tetraamino-25,26,27,28-tetrahydroxycalix[4]arene | (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23-Tetraamino-25,26,27,28-tetrahydroxycalix[4]arene and the guest molecule (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,1... | eupmc | base |
t1_7120 | task1 | 12 | sodium sulfonated 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 sodium sulfonated 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 a... | eupmc | base |
t1_8717 | task1 | 0.8129 | 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde | 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 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard conditi... | eupmc | base |
t1_7060 | task1 | 6.4472 | Cucurbit[8]uril | Dodecyltrimethylammonium 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_6204 | task1 | 1.8388 | anti-Amide Naphthotube | Imidazole | v2 | You 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 Imidazole (SMILES: C1=CN=CN1) in aqueous solution at standard conditions. Provide a single numerical value.... | eupmc | base |
t1_5328 | 5327 | 5314 | 5322 | 5316 | 9124 | 5324 | task1 | 2.7898 | Cucurbit[6]uril | 4-Methylbenzylamine | v2 | You 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_4961 | task1 | 2.7924 | Cucurbit[6]uril | Nonanoic 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_8092 | task1 | 3.2982 | permethylated β-cyclodextrin | 4-hydroxyazobenzene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule permethylated β-cyclodextrin and the guest molecule 4-hydroxyazobenzene in aqueous solution at standard conditions. Provide a single numerical value.
Pu... | eupmc | base |
t1_7397 | task1 | 1.9025 | α-Cyclodextrin | Pentanoate | v2 | You 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_2345 | 980 | task1 | 2.992 | β-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 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_6986 | 6987 | 6985 | task1 | 3.8637 | calix[4]arene bis-hydroxymethylphosphous acid | 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 calix[4]arene bis-hydroxymethylphosphous acid and the guest molecule Glycine (SMILES: C(C(=O)O)N) in aqueous solution at standard conditions. Provide a s... | eupmc | base |
t1_6151 | task1 | 6.8633 | Cucurbit[8]uril | 1-methyl-1'-(3-aminiopropyl)-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 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_6804 | task1 | 8.6721 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | adenosine triphosphate | v2 | You 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 adenosine triphosphate in aqueous solution at... | eupmc | base |
t1_6349 | task1 | 2.3054 | p-sulfonatocalix[4]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[4]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_8527 | 8549 | task1 | 5.9893 | Zeolite L3.0 | Tryptamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Zeolite L3.0 and the guest molecule Tryptamine (SMILES: C1=CC=C2C(=C1)C(=CN2)CCN) in aqueous solution at standard conditions. Provide a single numerical ... | eupmc | base |
t1_8669 | task1 | 1.6532 | tetrakis(trimethylammonium) chloride cavitand | dibromomethane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetrakis(trimethylammonium) chloride cavitand and the guest molecule dibromomethane (SMILES: C(Br)Br) in aqueous solution at standard conditions. Provide... | eupmc | base |
t1_4960 | task1 | 2.7482 | Cucurbit[6]uril | 1-Octanoic 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_6472 | task1 | 2.7482 | Calix[4]arene | D/L-histidine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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-histidine (SMILES: NC(C(=O)O)Cc1c[nH]cn1) in ... | eupmc | base |
t1_7000 | task1 | 8.8388 | Cucurbit[8]uril | Cobaltocenium | v2 | You 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_6764 | task1 | 2.6191 | 4-sulfocalix[4]arene sodium salt | Trimethylglycine | v2 | You 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_8108 | task1 | 7.301 | Calixarene | Insulin Human | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Calixarene (SMILES: CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCC(=O)OC)CC4=CC(=CC(=C4OCC(=O)OC)CC5=C(C(=CC(=C5)C(C)(C)C)C2)OCC(=O)OC)C(C)(C)C)C(C)(C)C)OCC(=O... | eupmc | base |
t1_7097 | task1 | 5.8476 | sodium sulfonated pillar[6]arene | 1-Adamantylammonium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sodium sulfonated pillar[6]arene and the guest molecule 1-Adamantylammonium chloride (SMILES: C1C2CC3CC1CC(C2)(C3)[NH3+].[Cl-]) in aqueous solution at st... | eupmc | base |
t1_6417 | task1 | 1.699 | p-sulfonatocalix[8]arene-(carboxymethyl-substituted) | D/L-Proline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[8]arene-(carboxymethyl-substituted) and the guest molecule D/L-Proline (SMILES: OC(=O)C1CCCN1) in aqueous solution at standard condition... | eupmc | base |
t1_7026 | task1 | 7.6513 | carboxylate 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 carboxylate 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 ... | eupmc | base |
t1_9298 | task1 | 3.2101 | α-Cyclodextrin | 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_7478 | task1 | 4.6902 | Calix[4]arene | Protonated 1-isopropyl-4-methyl-DBO | v2 | You 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 1-isopropyl-4-methyl-DBO in aqueous so... | eupmc | base |
t1_8343 | 8344 | task1 | 3.5153 | β-Cyclodextrin | 4-(4-hydroxyphenyl)phenol | v2 | You 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_6830 | task1 | 5.7143 | sodium sulfonated pillar[6]arene | propane-1,3-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 propane-1,3-diaminium chloride (SMILES: [NH3+]CCC[NH3+].[Cl-].[Cl-]) in aqueous solution at stand... | eupmc | base |
t1_3664 | task1 | 3.5798 | Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) | Lisinopril | v2 | You 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 Lisinopril in aqueous s... | eupmc | base |
t1_7623 | task1 | 5.4914 | Dodeca(4-carboxybenzyl)bambus[6]uril | Peroxydisulfate | v2 | You 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 Peroxydisulfate (SMILES: [O-]S(=O)(=O)OOS(=O)(=O)[O-]) in aqueous solution at standard condit... | eupmc | base |
t1_8672 | task1 | 1.1761 | tetrakis(trimethylammonium) chloride cavitand | bromo(chloro)methane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetrakis(trimethylammonium) chloride cavitand and the guest molecule bromo(chloro)methane (SMILES: C(Cl)Br) in aqueous solution at standard conditions. P... | eupmc | base |
t1_5852 | 5920 | task1 | 1.9503 | anti-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 anti-Amide Naphthotube and the guest molecule Acetone (SMILES: CC(=O)C) in aqueous solution at standard conditions. Provide a single numerical value.
Pu... | eupmc | base |
t1_7371 | 7370 | task1 | 3.0867 | β-Cyclodextrin | Ferroceneacroboxylate | v2 | You 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_6584 | 6467 | task1 | 5.9912 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | methyl viologen diiodide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetrasulfonato-tetrakis(n-butyl)-calix[4]arene and the guest molecule methyl viologen diiodide (SMILES: C[n+]1ccc(cc1)c1cc[n+](cc1)C.[I-].[I-]) in aqueou... | eupmc | base |
t1_3639 | task1 | 2.8573 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | Lisinopril | v2 | You 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 Lisinopril in aqueous solution at standard conditions. Provide a si... | eupmc | base |
t1_6441 | task1 | 1.8325 | p-sulfonatocalix[8]arene-(mono aminoethyl-substituted) | D/L-Proline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[8]arene-(mono aminoethyl-substituted) and the guest molecule D/L-Proline (SMILES: OC(=O)C1CCCN1) in aqueous solution at standard conditi... | eupmc | base |
t1_811 | 4990 | task1 | 7.9385 | Cucurbit[8]uril | Progesterone | v2 | You 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_1494 | task1 | 0 | Triphenylene receptor | D-Glucose | v2 | You 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-Glucose (SMILES: C(C1C(C(C(C(O1)O)O)O)O)O) in aqueous solution at standard conditions. Provide a single nu... | eupmc | base |
t1_6682 | task1 | 2.8122 | p-Sulfonatothiacalix[4]arene sodium salt | Procainamide 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-Sulfonatothiacalix[4]arene sodium salt and the guest molecule Procainamide hydrochloride (SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N.Cl) in aqueous solution... | eupmc | base |
t1_7015 | task1 | 3.3 | p-sulfonatocalix[4]arene-carboxymethylsubsituted | Phenyltrimethylammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-carboxymethylsubsituted and the guest molecule Phenyltrimethylammonium (SMILES: C[N+](C)(C)C1=CC=CC=C1) in aqueous solution at s... | eupmc | base |
t1_6422 | 6419 | task1 | 1.6 | 2-[13,29,32-Tris(carboxymethyl)-8,15,27,34-tetraoxo-2,21-dioxa-7,10,13,16,26,29,32,35-octazapentacyclo[34.2.2.23,6.217,20.222,25]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaen-10-yl]acetic acid | Tyramine 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 2-[13,29,32-Tris(carboxymethyl)-8,15,27,34-tetraoxo-2,21-dioxa-7,10,13,16,26,29,32,35-octazapentacyclo[34.2.2.23,6.217,20.222,25]hexatetraconta-1(38),3(4... | eupmc | base |
t1_8576 | 8577 | 8578 | 8574 | 8573 | 8575 | task1 | 3.9874 | β-Cyclodextrin | 1-(hydroxymethyl)-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_8740 | task1 | 2.1461 | Cucurbit[8]uril | 2-(2,5-dihydroxyphenyl)acetic 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[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_6255 | task1 | 1.6532 | 5,11,17,23-Tetrakis-(hydroxymethoxyphosphoryl)- 25,26,27,28-tetrapropoxycalix[4]arene Tetralithium Salt | Ephedrine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23-Tetrakis-(hydroxymethoxyphosphoryl)- 25,26,27,28-tetrapropoxycalix[4]arene Tetralithium Salt and the guest molecule Ephedrine hydrochloride (S... | eupmc | base |
t1_88 | task1 | 6.8129 | Cucurbit[8]uril | beta-Estradiol-17-acetate | v2 | You 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_6564 | task1 | 2.99 | p-Sulfonatocalix[4]arene | Glycylglycine | v2 | You 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_8297 | task1 | 5.5798 | Monohydroxycucurbit[7]uril | (2S)-2-amino-3-phenylpropanoic acidhydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Monohydroxycucurbit[7]uril and the guest molecule (2S)-2-amino-3-phenylpropanoic acidhydrochloride (SMILES: C1=CC=C(C=C1)CC(C(=O)O)N.Cl) in aqueous solut... | eupmc | base |
t1_8367 | task1 | 1.699 | α-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 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_5633 | task1 | 3.8482 | Octa acid cavitand | m-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_7453 | task1 | 3.2553 | syn-Amide Naphthotube | 1,4-dioxene | v2 | You 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 1,4-dioxene (SMILES: C1COC=CO1) in aqueous solution at standard conditions. Provide a single numerical value... | eupmc | base |
t1_2342 | task1 | 2.382 | β-Cyclodextrin | 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 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_7031 | task1 | 5.5988 | propyl sulfonated pillar[5]arene | N1,N1,N1,N6,N6,N6-hexamethylhexane-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 propyl sulfonated pillar[5]arene and the guest molecule N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium chloride (SMILES: C[N+](CCCCCC[N+](C)(C)C)(C)C.[... | eupmc | base |
t1_8684 | task1 | 6.7559 | undecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene | (C60-Ih)[5,6]fullerene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule undecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(5... | eupmc | base |
t1_6707 | task1 | 3.74 | p-Sulfonatocalix[5]arene | methyl viologen diiodide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_8016 | task1 | 5.301 | carboxylated azocalix[4]arene | 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine | v2 | You 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 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine in aqueous solution at standard con... | eupmc | base |
t1_3479 | 3499 | task1 | 3.7586 | anti-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 anti-Amide Naphthotube and the guest molecule 2-(pent-4-en-1-yl)oxirane (SMILES: C=CCCCC1CO1) in aqueous solution at standard conditions. Provide a singl... | eupmc | base |
t1_7504 | task1 | 5.1173 | dodeca(PEG)bambus[6]uril | Cesium 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 dodeca(PEG)bambus[6]uril and the guest molecule Cesium bromide (SMILES: [Br-].[Cs+]) in aqueous solution at standard conditions. Provide a single numeric... | eupmc | base |
t1_9299 | 7230 | task1 | 3.1501 | Cucurbit[6]uril | 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 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_932 | 9326 | 8829 | task1 | 5.1527 | Cucurbit[8]uril | 1,5-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_8680 | task1 | 5.0899 | Potassium iodide | Aspartame | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Potassium iodide (SMILES: [K+].[I-]) and the guest molecule Aspartame (SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N) in aqueous solution at standard c... | eupmc | base |
t1_1023 | 1032 | task1 | 4.1348 | Cucurbit[8]uril | Biphenyl-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_7166 | task1 | 1.7 | Methylcarboxylate-substituted Calix[4]arene | p-Nitrobenzyltrimethylammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Methylcarboxylate-substituted Calix[4]arene and the guest molecule p-Nitrobenzyltrimethylammonium (SMILES: C[N+](C)(C)CC1=CC=C([N+]([O-])=O)C=C1) in aque... | eupmc | base |
t1_3937 | task1 | 2.9685 | 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | acetylalaninate | v2 | You 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 acetylalaninate in aqueous solution at standard con... | eupmc | base |
t1_6481 | task1 | 4.7404 | p-sulfonatocalix[4]arene-(TEG-azidephenyl-substituted) | Ac-WGGQTARK(me3)STGGK-NH2 | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(TEG-azidephenyl-substituted) and the guest molecule Ac-WGGQTARK(me3)STGGK-NH2 in aqueous solution at standard conditions. Provi... | eupmc | base |
t1_6790 | task1 | 2.3655 | p-Sulfonatothiacalix[4]arene | 2,6-Dichloropyridine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatothiacalix[4]arene and the guest molecule 2,6-Dichloropyridine in aqueous solution at standard conditions. Provide a single numerical value.
P... | eupmc | base |
t1_7649 | task1 | 3.0414 | Dodeca(4-carboxybenzyl)bambus[6]uril | Cyanide 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 Dodeca(4-carboxybenzyl)bambus[6]uril and the guest molecule Cyanide anion in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_1944 | task1 | 7.0212 | Sugammadex | 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 Sugammadex (SMILES: C(CSC[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]([C@H]4O)O)O[C@@H]5[C@H](... | eupmc | base |
t1_8763 | 9347 | 1408 | task1 | 3.5754 | Cucurbit[8]uril | 4-Cyanophenol | v2 | You 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_6264 | task1 | 1.0414 | 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene | 2-aminoethanol hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene and the guest molecule 2-aminoethanol hydrochloride (SMILES: C(CO)N.Cl) i... | eupmc | base |
t1_7018 | task1 | 3.5 | p-sulfonatocalix[4]arene-carboxymethylsubsituted | Tetramethylammonium 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-carboxymethylsubsituted and the guest molecule Tetramethylammonium chloride (SMILES: C[N+](C)(C)C.[Cl-]) in aqueous solution at ... | eupmc | base |
t1_748 | task1 | 3.8035 | β-Cyclodextrin | (1S,2S,3R,5S)-(+)-Pinanediol | v2 | You 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_6967 | task1 | 7.3243 | carboxylate pillar[5]arene | hexane-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 carboxylate pillar[5]arene and the guest molecule hexane-1,6-diaminium chloride (SMILES: C(CCC[NH3+])CC[NH3+].[Cl-].[Cl-]) in aqueous solution at standar... | eupmc | base |
t1_1818 | 1379 | task1 | 5.9368 | Cucurbit[8]uril | 2,7-dimethyldiazapyrenium | v2 | You 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_8690 | task1 | 3.6749 | bisurea-receptor-OMe | 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-OMe and the guest molecule Tetrabutylammonium chloride (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]) in aqueous solution at standard conditio... | eupmc | base |
t1_6335 | task1 | 7.1761 | p-Sulfonatocalix[4]arene | N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane | v2 | You 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_5988 | task1 | 5.2672 | p-Sulfonatocalix[4]arene | 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 (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_6901 | task1 | 4.4183 | Molecular Tweezer-Sodium disulfonate | H-Lys-Leu-Val-Phe-Phe-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 Molecular Tweezer-Sodium disulfonate and the guest molecule H-Lys-Leu-Val-Phe-Phe-OH (SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]... | eupmc | base |
t1_6743 | task1 | 1.63 | p-Sulfonatocalix[4]arene | 1-Pentanol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_7236 | task1 | 5.3424 | p-sulfocalixmethylcalix[4]arene | 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-sulfocalixmethylcalix[4]arene and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[O-][N+](=O)[O-].[O-][N+](... | eupmc | base |
t1_6611 | task1 | 4.1761 | p-Sulfonatocalix[4]arene | 2-nitrobenzylmethylethercholine | v2 | You 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_9187 | 9198 | task1 | 3.0766 | anti amine naphthotube | methyl 2-phenylacetate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule anti amine naphthotube and the guest molecule methyl 2-phenylacetate (SMILES: COC(=O)CC1=CC=CC=C1) in aqueous solution at standard conditions. Provide a ... | eupmc | base |
t1_8179 | task1 | 6.2788 | Cucurbit[8]uril | 1,1'-bis(4-(ethoxycarbonyl)phenyl)-[4,4'-bipyridine]-1,1'-diium | v2 | You 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_3175 | task1 | 5.7324 | Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | Morphine methiodide | v2 | You 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 methiodide (SMILES: C[N+]1(CCC23C4C1CC5=C2C(=C... | eupmc | base |
t1_1482 | task1 | 0 | Triphenylene receptor | L-3,4-Dihydroxyphenylalanine | v2 | You 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-3,4-Dihydroxyphenylalanine in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_8431 | task1 | 1 | 5,11,17,23-Tetrakis-(hydroxymethoxyphosphoryl)- 25,26,27,28-tetrapropoxycalix[4]arene Tetralithium Salt | Benzylamine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23-Tetrakis-(hydroxymethoxyphosphoryl)- 25,26,27,28-tetrapropoxycalix[4]arene Tetralithium Salt and the guest molecule Benzylamine hydrochloride ... | eupmc | base |
t1_6250 | 6235 | task1 | 2.6253 | 5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium 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-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt and the guest molecule Dopamine (... | eupmc | base |
t1_6304 | task1 | 2.4378 | p-sulfonatocalix[4]arene-(mono amidomethyl-substituted) | D/L-Leucine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(mono amidomethyl-substituted) and the guest molecule D/L-Leucine (SMILES: CCCC(C(=O)O)N) in aqueous solution at standard condit... | eupmc | base |
t1_7058 | task1 | 3.5441 | p-Sulfonatocalix[4]arene | trans-Merocyanine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O) and t... | eupmc | base |
t1_8865 | 110 | 61 | 8866 | task1 | 8.0414 | Cucurbit[8]uril | Testosterone | v2 | You 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_8106 | task1 | 2.4771 | Calixarene | 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 Calixarene (SMILES: CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCC(=O)OC)CC4=CC(=CC(=C4OCC(=O)OC)CC5=C(C(=CC(=C5)C(C)(C)C)C2)OCC(=O)OC)C(C)(C)C)C(C)(C)C)OCC(=O... | eupmc | base |
t1_5638 | task1 | 5.6222 | Octa acid cavitand | Lauric 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_6395 | task1 | 2.5527 | p-sulfonatocalix[6]arene-(mono aminoethyl-substituted) | D/L-Proline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[6]arene-(mono aminoethyl-substituted) and the guest molecule D/L-Proline (SMILES: OC(=O)C1CCCN1) in aqueous solution at standard conditi... | eupmc | base |
t1_3464 | task1 | 2.2945 | syn-Amide Naphthotube | 6-Oxabicyclo[3.1.0]hexane | v2 | You 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 6-Oxabicyclo[3.1.0]hexane in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_6397 | task1 | 3.4735 | p-sulfonatocalix[6]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[6]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_1100 | task1 | 3.1644 | 6-O-alpha-D-glucosyl-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 6-O-alpha-D-glucosyl-β-Cyclodextrin (SMILES: C(C1C(C(C(C(O1)OCC2C3C(C(C(O2)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)... | eupmc | base |
t1_4951 | 3380 | 3384 | 3382 | task1 | 2.5584 | Cucurbit[6]uril | 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 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_8773 | task1 | 4.7709 | ExBox.4Cl | PDI-bis(Et-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(Et-Me2N-EtOH).2Br in aqueous solution at standard conditions. Provide a single numerical value.
Put your final ... | eupmc | base |
t1_6014 | task1 | 6.7959 | Cucurbit[8]uril | Methionyl-Tyrosyl-Glycyl-Glycyl-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_6543 | task1 | 3.3617 | p-Sulfonatocalix[6]arene | lysyllysine | v2 | You 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_3169 | task1 | 4.6021 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | 1-Azatricyclo[3.3.3.0]undecan-1-ylium 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 1-Azatricyclo[3.3.3.0]undecan-1-ylium chloride (SMILES: C... | eupmc | base |
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