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_5311 | task1 | 1.3501 | Dicyclohexano-18-Crown-6 | Ammonium 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 Dicyclohexano-18-Crown-6 (SMILES: C1CCC2C(C1)OCCOCCOC3CCCCC3OCCOCCO2) and the guest molecule Ammonium ion (SMILES: [NH4+]) in aqueous solution at standar... | eupmc | base |
t1_4173 | task1 | 2.67 | Cucurbit[8]uril | Zinc 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_7006 | task1 | 2.4 | p-Sulfonatocalix[4]arene(tetrakis(2-ethoxyethoxy)-substituted) | Phenyltrimethylammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene(tetrakis(2-ethoxyethoxy)-substituted) and the guest molecule Phenyltrimethylammonium (SMILES: C[N+](C)(C)C1=CC=CC=C1) in aqueous... | eupmc | base |
t1_6769 | task1 | 2.73 | p-Sulfonatothiacalix[4]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 p-Sulfonatothiacalix[4]arene and the guest molecule Acetylcholine (SMILES: CC(=O)OCC[N+](C)(C)C) in aqueous solution at standard conditions. Provide a si... | eupmc | base |
t1_7526 | task1 | 3.1836 | syn-Amide Naphthotube | Pyrrole | v2 | You 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 Pyrrole (SMILES: C1=CNC=C1) in aqueous solution at standard conditions. Provide a single numerical value.
P... | eupmc | base |
t1_7420 | task1 | 1.2405 | β-Cyclodextrin | 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 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_705 | task1 | 2.2041 | β-Cyclodextrin | Safranine T | v2 | You 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_1857 | task1 | 6.9243 | Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) | 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 Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) and the guest molecule Rocuronium (SMILES... | eupmc | base |
t1_7407 | task1 | 1.9943 | α-Cyclodextrin | Pentylamine (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 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_8723 | task1 | 0 | 7-(diethylamino)-2-oxochromene-3-carbaldehyde | 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 7-(diethylamino)-2-oxochromene-3-carbaldehyde (SMILES: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C=O) and the guest molecule Glycine (SMILES: C(C(=O)O)N) in aqueo... | eupmc | base |
t1_457 | task1 | 1.3802 | β-Cyclodextrin | (1S,3R)-(-)-Camphoric 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_9156 | task1 | 4.243 | syn amine naphthotube | 2-hydroxy-2-phenylacetic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule syn amine naphthotube and the guest molecule 2-hydroxy-2-phenylacetic acid (SMILES: C1=CC=C(C=C1)C(C(=O)O)O) in aqueous solution at standard conditions. ... | eupmc | base |
t1_2710 | task1 | 11.0453 | Cucurbit[8]uril | 1,3-Bis(trimethylaminio)adamantane | v2 | You 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_5036 | task1 | 2.5 | 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane | 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 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane (SMILES: C1COCCN2CCOCCN1CCOCCOCC2) and the guest molecule Calcium cation (SMILES: [Ca+2]) in aqueous s... | eupmc | base |
t1_6755 | 6784 | task1 | 2.6916 | p-Sulfonatothiacalix[4]arene | 2-methylpyridine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatothiacalix[4]arene and the guest molecule 2-methylpyridine in aqueous solution at standard conditions. Provide a single numerical value.
Put y... | eupmc | base |
t1_773 | task1 | 3.2504 | β-Cyclodextrin | Thionin | v2 | You 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_5044 | task1 | 5.3997 | 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane | 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 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane (SMILES: C1COCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Sodium cation (SMILES: [Na+]) in aqu... | eupmc | base |
t1_8398 | task1 | 1.9 | β-Cyclodextrin | Auramine 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 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_8301 | 8292 | task1 | 5.3741 | Cucurbit[8]uril | dibenzofuran polyethylene glycol monomethyl ether 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_1491 | task1 | 0 | Triphenylene receptor | 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 Triphenylene receptor and the guest molecule L-Tryptophan (SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N) in aqueous solution at standard conditions. Provide ... | eupmc | base |
t1_4963 | task1 | 2.57 | Cucurbit[6]uril | propiononitrile | v2 | You 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_6370 | task1 | 1.5798 | p-sulfonatocalix[6]arene-(mono 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[6]arene-(mono carboxymethyl-substituted) and the guest molecule Glycine (SMILES: C(C(=O)O)N) in aqueous solution at standard conditions.... | eupmc | base |
t1_5362 | task1 | 3.33 | Uramildiacetic acid | 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 Uramildiacetic acid (SMILES: C(C(=O)O)N(CC(=O)O)C1C(=O)NC(=O)NC1=O) and the guest molecule Sodium cation (SMILES: [Na+]) in aqueous solution at standard ... | eupmc | base |
t1_7398 | task1 | 2.4502 | α-Cyclodextrin | trans-2-hexenoate | v2 | You 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_6817 | task1 | 5.932 | sulfonated pillar[5]arene | 1,4-bis(trimethyl-l4-azaneyl)cyclohexane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sulfonated pillar[5]arene and the guest molecule 1,4-bis(trimethyl-l4-azaneyl)cyclohexane (SMILES: C[N+]([C@@H]1CC[C@H](CC1)[N+](C)(C)C)(C)C.[I-].[I-]) i... | eupmc | base |
t1_7438 | task1 | 2.9191 | β-Cyclodextrin | 3-methylcyclohexanol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_4865 | task1 | 5.959 | Cucurbit[6]uril | Isobutane-d10 | v2 | You 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_7938 | task1 | 4.6064 | cucurbit[7]uril-hexaethylene 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-hexaethylene glycol-berberine conjugate and the guest molecule Spermidine (fully protonated form) in aqueous solution at standard conditi... | eupmc | base |
t1_1884 | task1 | 8.8921 | Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | 3,6-Diaminoacridin-10-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 Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) and the guest molecule 3,6-Diaminoacridin-10-iu... | eupmc | base |
t1_402 | task1 | 1.9294 | β-Cyclodextrin | (2S,3S)-2-(Benzyloxy)butane-1,3,4-triol | v2 | You 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_7133 | task1 | 7.1818 | sulfonated pillar[7]arene | Cisatracurium | v2 | You 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 Cisatracurium (SMILES: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC... | eupmc | base |
t1_6166 | task1 | 0.9542 | syn-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 syn-Amide Naphthotube and the guest molecule 2-Propanol (SMILES: CC(C)O) in aqueous solution at standard conditions. Provide a single numerical value.
P... | eupmc | base |
t1_4333 | task1 | 4.0792 | p-Sulfonatocalix[4]arene | Neodymium trichloride | v2 | You 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_8560 | task1 | 3.4437 | Zeolite L3.0 | 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 Zeolite L3.0 and the guest molecule Histamine (SMILES: C1=C(NC=N1)CCN) in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_6384 | task1 | 2.0969 | p-sulfonatocalix[6]arene-(mono amidomethyl-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 amidomethyl-substituted) and the guest molecule D/L-Proline (SMILES: OC(=O)C1CCCN1) in aqueous solution at standard condit... | eupmc | base |
t1_5118 | task1 | 4.3997 | 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane | 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 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Calcium cation (SMILES: [Ca+2]... | eupmc | base |
t1_3028 | task1 | 3.609 | Acyclic di-(sodium(3-((4-(2-azidoethoxy)naphthalen-1-yl)oxy)propane-1-sulfonate)-functionalizedCucurbiturils (tetrameric glycourilunit) | Acetylcholine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Acyclic di-(sodium(3-((4-(2-azidoethoxy)naphthalen-1-yl)oxy)propane-1-sulfonate)-functionalizedCucurbiturils (tetrameric glycourilunit) and the guest mol... | eupmc | base |
t1_6726 | task1 | 3.3094 | p-Sulfonatocalix[5]arene | 4,4'-Bipyridine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[5]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C1=CC(=C6)S(=O)(=O)O)O)O)S(=O)(=O)O)S... | eupmc | base |
t1_4158 | task1 | 2.32 | Cucurbit[8]uril | Silver 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_5235 | task1 | 0.4997 | [3.3.3]Cryptand | 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 [3.3.3]Cryptand and the guest molecule Rubidium cation (SMILES: [Rb+]) in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_3917 | task1 | 2.8388 | 1-[5-(Butylcarbamoyl)-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-(Butylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium and the guest molecule 2-Acetamidopropanoate (Ac-L-Ala-O-) in aqueous solution at standard cond... | eupmc | base |
t1_5776 | task1 | 2.0792 | p-sulfonatocalix[4]arene-(carboxysulfonamide-substituted) | 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-(carboxysulfonamide-substituted) and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard con... | eupmc | base |
t1_1527 | task1 | 3.1903 | Cyclobis(paraquat-1,4-phenylene) tetrakis(hexafluorophosphate) | 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 Cyclobis(paraquat-1,4-phenylene) tetrakis(hexafluorophosphate) (SMILES: C1C2=CC=C(C[N+]3=CC=C(C=C3)C4=CC=[N+](CC5=CC=C(C[N+]6=CC=C(C=C6)C7=CC=[N+]1C=C7)C... | eupmc | base |
t1_3652 | task1 | 3.1761 | Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) | 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 Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) and the guest molecule L-Arginine (SMILES: C(C... | eupmc | base |
t1_6311 | task1 | 2.9243 | p-sulfonatocalix[4]arene-(mono amidomethyl-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[4]arene-(mono amidomethyl-substituted) and the guest molecule D/L-Arginine (SMILES: OC(=O)C(CCCNC(=[NH2+])N)N) in aqueous solution at st... | eupmc | base |
t1_7403 | task1 | 1.1553 | α-Cyclodextrin | Butylamine (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 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_7461 | task1 | 2.6812 | p-Sulfonatocalix[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 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_6034 | task1 | 5.6712 | p-sulfonatocalix[4]arene-(2,3-dimethoxyphenyl-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-(2,3-dimethoxyphenyl-substituted) and the guest molecule Ac-AARKme3SAPY-NH2 (SMILES: OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1c... | eupmc | base |
t1_6833 | task1 | 7.1847 | carboxylate pillar[6]arene | N1,N1,N1,N4,N4,N4-hexamethylbutane-1,4-diaminium iodide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylate pillar[6]arene and the guest molecule N1,N1,N1,N4,N4,N4-hexamethylbutane-1,4-diaminium iodide (SMILES: C[N+](CCCC[N+](C)(C)C)(C)C.[I-].[I-]) ... | eupmc | base |
t1_6404 | task1 | 1.8129 | p-sulfonatocalix[8]arene | D/L-Alanine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[8]arene and the guest molecule D/L-Alanine (SMILES: CC(C(=O)O)N) in aqueous solution at standard conditions. Provide a single numerical ... | eupmc | base |
t1_3414 | task1 | 5.2227 | Cucurbit[6]uril | Hexylamine (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[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_6897 | task1 | 1.4771 | Molecular Tweezer-sodium diacetate | H-Lys-Ala-Ala-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 diacetate and the guest molecule H-Lys-Ala-Ala-OH (SMILES: CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCCCN)N) in aqueous solution at standard ... | eupmc | base |
t1_4191 | task1 | 2.97 | Cucurbit[8]uril | Iron(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 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_2735 | task1 | 9.301 | Cucurbit[8]uril | 1-(1-Adamantyl)pyridinium 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_6585 | task1 | 5.0414 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | tropylium 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 tetrasulfonato-tetrakis(n-butyl)-calix[4]arene and the guest molecule tropylium cation in aqueous solution at standard conditions. Provide a single numer... | eupmc | base |
t1_7237 | task1 | 6.2068 | p-sulfocalixmethylcalix[5]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[5]arene and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[O-][N+](=O)[O-].[O-][N+](... | eupmc | base |
t1_6793 | task1 | 7.1271 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | zoledronate | v2 | You 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 zoledronate in aqueous solution at standard c... | eupmc | base |
t1_3950 | task1 | 3.0022 | 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | N-Acetyl-D-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 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium and the guest molecule N-Acetyl-D-Tryptophan (SMILES: CC(=O)NC(CC1=CNC2=CC... | eupmc | base |
t1_4934 | task1 | 6.6294 | tetracyanoresorcin[4]arene | 4-[(E)-2-(3,10a-dihydropyren-1-yl)vinyl]-1-methyl-pyridine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetracyanoresorcin[4]arene and the guest molecule 4-[(E)-2-(3,10a-dihydropyren-1-yl)vinyl]-1-methyl-pyridine in aqueous solution at standard conditions. ... | eupmc | base |
t1_3589 | task1 | 1.8 | 18-Crown-6 | Sodium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 18-Crown-6 (SMILES: C1COCCOCCOCCOCCOCCO1) and the guest molecule Sodium chloride (SMILES: [Na+].[Cl-]) in aqueous solution at standard conditions. Provid... | eupmc | base |
t1_7454 | task1 | 3.0035 | anti-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 anti-Amide Naphthotube and the guest molecule 1,4-dioxene (SMILES: C1COC=CO1) in aqueous solution at standard conditions. Provide a single numerical valu... | eupmc | base |
t1_7444 | task1 | 3.1498 | anti-Amide Naphthotube | Dimethyl carbonate | v2 | You 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 Dimethyl carbonate (SMILES: COC(=O)OC) in aqueous solution at standard conditions. Provide a single numeric... | eupmc | base |
t1_3872 | task1 | 2.1271 | Tetraphosphonate cyclophane | methyl 2-amino-3-(4-methoxyphenyl)propanoate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetraphosphonate cyclophane and the guest molecule methyl 2-amino-3-(4-methoxyphenyl)propanoate in aqueous solution at standard conditions. Provide a sin... | eupmc | base |
t1_6399 | task1 | 2.2504 | p-sulfonatocalix[6]arene-(mono aminoethyl-substituted) | D/L-Serine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[6]arene-(mono aminoethyl-substituted) and the guest molecule D/L-Serine (SMILES: OCC(C(=O)O)N) in aqueous solution at standard condition... | eupmc | base |
t1_3470 | task1 | 1.7993 | syn-Amide Naphthotube | 7-Oxabicyclo[4.1.0]heptane | v2 | You 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 7-Oxabicyclo[4.1.0]heptane (SMILES: C1CCC2C(C1)O2) in aqueous solution at standard conditions. Provide a sin... | eupmc | base |
t1_433 | task1 | 3.5599 | β-Cyclodextrin | D-3-Bromocamphor-8-sulfonic acid ammonium 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_770 | task1 | 3.699 | α-Cyclodextrin | Auramine 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 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_6253 | task1 | 2.0569 | 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene | 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 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene and the guest molecule Noradrenaline hydrochloride (SMILES: C1=CC(=C(C=C1... | eupmc | base |
t1_967 | task1 | 2.5315 | β-Cyclodextrin | 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-ethyl-4-hydroxy-7-methoxy-2H-chromen-2-one | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_1291 | task1 | 4.0792 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | Famotidine | v2 | You 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 Famotidine in aqueous solution at standard conditions. Provide a si... | eupmc | base |
t1_1277 | task1 | 2.6532 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | (+)-(1S,2S)-2-Methylamino-1-phenyl-propan-1-ol | v2 | You 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 (+)-(1S,2S)-2-Methylamino-1-phenyl-propan-1-ol in aqueous solution ... | eupmc | base |
t1_8456 | task1 | 1.9395 | C39H41N5O2 | Nickel(2+) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule C39H41N5O2 and the guest molecule Nickel(2+) (SMILES: [Ni+2]) in aqueous solution at standard conditions. Provide a single numerical value.
Put your fin... | eupmc | base |
t1_6365 | task1 | 2.0492 | p-Sulfonatocalix[6]arene | D/L-Serine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_6927 | task1 | 3.2156 | Molecular Tweezer-sodium diacetate | L-arginine 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-arginine hydrochloride (SMILES: C(CC(C(=O)O)N)CN=C(N)N.Cl) in aqueous solution at standard co... | eupmc | base |
t1_6678 | task1 | 2.738 | p-Sulfonatocalix[5]arene sodium salt | Tetracaine 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[5]arene sodium salt and the guest molecule Tetracaine hydrochloride (SMILES: CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.Cl) in aqueous solution at ... | eupmc | base |
t1_5893 | task1 | 2.3979 | 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid | 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 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid and the guest molecule Tyramine (SMILES: C1=CC(... | eupmc | base |
t1_8083 | task1 | 3.6375 | 6I-O-(1-naphtholxy)-2I,31-di-O- methylhexakis(2II-VII,3II-VII,6II-VII-tri-O-methyl)-B-cyclodextrin | glycochoic acid sodium salt | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 6I-O-(1-naphtholxy)-2I,31-di-O- methylhexakis(2II-VII,3II-VII,6II-VII-tri-O-methyl)-B-cyclodextrin and the guest molecule glycochoic acid sodium salt (SM... | eupmc | base |
t1_3809 | task1 | 8.5185 | 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline | 1,1',1''-((benzene-1,3,5-triyltris(oxy))tris(benzene-4,1-diyl))tris(N-benzylmethanaminium) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline and the guest molecule 1,1',1''-((benzene-1,3,5-triyltris(oxy))tris(benzene-4,1-diyl)... | eupmc | base |
t1_6558 | task1 | 5 | 5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene | H-Leu-Arg-Arg-Trp-Ser-Leu-Gly-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-Leu-Arg-Arg-Trp-Ser-Leu-Gly-OH in aqueous solution at sta... | eupmc | base |
t1_1851 | task1 | 6.3617 | Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | 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 Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) and the guest molecule Rhodamine 6G (SMILES: CC... | eupmc | base |
t1_6711 | task1 | 5.5302 | p-Sulfonatocalix[5]arene sodium salt | 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 sodium salt and the guest molecule methyl viologen diiodide (SMILES: C[n+]1ccc(cc1)c1cc[n+](cc1)C.[I-].[I-]) in aqueous solution... | eupmc | base |
t1_7807 | task1 | 4.8014 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | safranin 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 (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule safranin O in aqueous solution at standard conditions.... | eupmc | base |
t1_6816 | task1 | 6.4533 | sulfonated pillar[7]arene | cyclohexane-1,4-diaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sulfonated pillar[7]arene and the guest molecule cyclohexane-1,4-diaminium chloride (SMILES: [NH3+][C@@H]1CC[C@H](CC1)[NH3+].[Cl-].[Cl-]) in aqueous solu... | eupmc | base |
t1_6556 | task1 | 4.1761 | 5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene | H-Leu-Arg-Arg-Trp-pSer-Leu-Gly-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-Leu-Arg-Arg-Trp-pSer-Leu-Gly-OH in aqueous solution at st... | eupmc | base |
t1_8029 | task1 | 2.2529 | 5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene | Ac-GGK-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 5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene and the guest molecule Ac-GGK-OH in aqueous solution at standard ... | eupmc | base |
t1_2063 | task1 | 12.0414 | Cucurbit[8]uril | 3,5-Dimethyladamantan-1-aminium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_1554 | task1 | 5.0414 | Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | Doxylamine | v2 | You 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 Doxylamine in a... | eupmc | base |
t1_6120 | task1 | 11.1761 | Cucurbit[8]uril | Phe-Gly-Gly | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[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_9136 | task1 | 2.27 | Cucurbit[6]uril | 6-aminohexan-1-ol | v2 | You 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_4033 | task1 | 2.5 | Cucurbit[5]uril | Magnesium nitrate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[5]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C1=O... | eupmc | base |
t1_6738 | task1 | 3.39 | p-Sulfonatocalix[4]arene | 1-Heptylamine (fully protonated) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_5702 | task1 | 2.5 | exo-Octa Acid | (s)-(-)-perillic 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 exo-Octa Acid and the guest molecule (s)-(-)-perillic acid (SMILES: CC(=C)C1CCC(=CC1)C(=O)O) in aqueous solution at standard conditions. Provide a single... | eupmc | base |
t1_6539 | task1 | 3.8865 | p-Sulfonatocalix[4]arene | Arginylarginine | v2 | You 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_475 | task1 | 2.6893 | β-Cyclodextrin | (S)-10-Camphorsulfonic 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_5884 | task1 | 1.9345 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene | 2-phenylethylamine 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-phenylethylamine hydrochlorid... | eupmc | base |
t1_7245 | task1 | 4.0969 | p-sulfocalixmethylcalix[5]arene | Choline | v2 | You 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 Choline (SMILES: C[N+](C)(C)CCO) in aqueous solution at standard conditions. Provide a single nume... | eupmc | base |
t1_6035 | task1 | 5.7308 | p-sulfonatocalix[4]arene-(carboxamidophenyl-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-(carboxamidophenyl-substituted) and the guest molecule Ac-AARKme3SAPY-NH2 (SMILES: OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc... | eupmc | base |
t1_7164 | task1 | 1.7 | Methylcarboxylate-substituted Calix[4]arene | Benzyltriethylammonium | v2 | You 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 Benzyltriethylammonium (SMILES: CC[N+](CC)(CC)CC1=CC=CC=C1) in aqueous solution at sta... | eupmc | base |
t1_8739 | task1 | 3 | Cucurbit[8]uril | 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 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_3534 | task1 | 8.143 | Cucurbit[8]uril | L-tyrosyl-L-leucyl-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 |
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