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_6237 | task1 | 2.8401 | 5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt | D,L-Noradrenaline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt and the guest molecule D,L-Noradr... | eupmc | base |
t1_8091 | task1 | 2.6637 | β-Cyclodextrin | 4-ami-noazobenzene | v2 | You 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_3655 | task1 | 6 | Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) | Agmatine | v2 | You 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 Agmatine (SMILES: C(CCN... | eupmc | base |
t1_7106 | 7105 | task1 | 6.3655 | sodium sulfonated pillar[6]arene | Tetramethylammonium 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 sodium sulfonated pillar[6]arene and the guest molecule Tetramethylammonium bromide (SMILES: C[N+](C)(C)C.[Br-]) in aqueous solution at standard conditio... | eupmc | base |
t1_6381 | task1 | 1.6628 | p-sulfonatocalix[6]arene-(mono amidomethyl-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 amidomethyl-substituted) and the guest molecule Glycine (SMILES: C(C(=O)O)N) in aqueous solution at standard conditions. P... | eupmc | base |
t1_9346 | 215 | 8767 | 1402 | 8728 | task1 | 3.7873 | Cucurbit[8]uril | Hydroquinone | v2 | You 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_6132 | 6121 | task1 | 2.1165 | Positand 1 | Sodium 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 Positand 1 and the guest molecule Sodium nitrate in aqueous solution at standard conditions. Provide a single numerical value.
Put your final answer bet... | eupmc | base |
t1_6403 | task1 | 1.301 | p-sulfonatocalix[8]arene | 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 and the guest molecule Glycine (SMILES: C(C(=O)O)N) in aqueous solution at standard conditions. Provide a single numerical value... | eupmc | base |
t1_6379 | task1 | 3.1688 | p-sulfonatocalix[6]arene-(mono carboxymethyl-substituted) | D/L-Arginine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[6]arene-(mono carboxymethyl-substituted) and the guest molecule D/L-Arginine (SMILES: OC(=O)C(CCCNC(=[NH2+])N)N) in aqueous solution at ... | eupmc | base |
t1_5941 | task1 | 1 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene | 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 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene and the guest molecule Acetylcholine chloride (SMILES:... | eupmc | base |
t1_2902 | task1 | 6.4472 | Cucurbit[8]uril | Dodecane-trimethylamine | v2 | You 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_1094 | task1 | 2.415 | Mono[2-O-(2-hydroxypropyl)]-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[2-O-(2-hydroxypropyl)]-β-Cyclodextrin and the guest molecule 8-(phenylamino)naphthalene-1-sulfonic acid (SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)... | eupmc | base |
t1_146 | task1 | 5 | Cucurbit[8]uril | Cholesterol | v2 | You 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_7228 | 9294 | task1 | 3.16 | Cucurbit[6]uril | L-Phenylalanine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[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_1918 | task1 | 2.716 | α-Cyclodextrin | 4-(dimethylamino)benzonitrile | v2 | You 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_6835 | task1 | 6.2148 | sulfonated pillar[7]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 sulfonated pillar[7]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-]) i... | eupmc | base |
t1_8523 | 8524 | 8522 | task1 | 4.887 | Zeolite L3.0 | 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 Zeolite L3.0 and the guest molecule Tyramine hydrochloride (SMILES: C1=CC(=CC=C1CCN)O.Cl) in aqueous solution at standard conditions. Provide a single nu... | eupmc | base |
t1_6709 | task1 | 5.3997 | p-Sulfonatocalix[5]arene | Methyl viologen | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_847 | task1 | 0.9031 | α-Cyclodextrin | 3-Ethoxypropylamine | v2 | You 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_5957 | task1 | 9.8129 | Cucurbit[8]uril | Coumarin 7 | v2 | You 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_6706 | 6710 | task1 | 4.73 | 4-sulfocalix[4]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 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_8460 | task1 | 1.5798 | Napthalene-copper complex 1 | (R)-(−)-Mandelate | v2 | You 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-copper complex 1 and the guest molecule (R)-(−)-Mandelate (SMILES: O[C@H](C1=CC=CC=C1)C([O-])=O) in aqueous solution at standard conditions. P... | eupmc | base |
t1_8281 | 8279 | 1180 | 8282 | 8280 | task1 | 4.632 | p-sulfonatocalix[8]arene | Butyl Rhodamine B | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[8]arene and the guest molecule Butyl Rhodamine B (SMILES: O=C(OCCCC)C1=CC=CC=C1C(C2=CC=C(N(CC)CC)C=C2O3)=C(C=C/4)C3=CC4=[N+](CC)\CC) in ... | eupmc | base |
t1_5370 | task1 | 8.3096 | Uramildiacetic acid | 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 Uramildiacetic acid (SMILES: C(C(=O)O)N(CC(=O)O)C1C(=O)NC(=O)NC1=O) and the guest molecule Calcium cation (SMILES: [Ca+2]) in aqueous solution at standar... | eupmc | base |
t1_5917 | task1 | 2.1673 | anti-Amide Naphthotube | Oxepane | v2 | You 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 Oxepane (SMILES: C1CCCOCC1) in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_381 | task1 | 1.7344 | β-Cyclodextrin | (1R,2S)-2-Amino-1,2-diphenylethanol | v2 | You 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_8035 | task1 | 5.8633 | Guanidinocalix[5]arene pentadodecyl ether | (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic 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 Guanidinocalix[5]arene pentadodecyl ether and the guest molecule (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid... | eupmc | base |
t1_9015 | task1 | 4.3617 | Zorb[4]arene | N-(4-(tert-butyl)benzyl)-1-(4-(tert-butyl)phenyl)-N,N-dimethylmethanaminium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Zorb[4]arene and the guest molecule N-(4-(tert-butyl)benzyl)-1-(4-(tert-butyl)phenyl)-N,N-dimethylmethanaminium in aqueous solution at standard condition... | eupmc | base |
t1_6247 | task1 | 2.3997 | 5-[4-(2-dihydroxyboryl-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt | L-Noradrenaline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5-[4-(2-dihydroxyboryl-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt and the guest molecule L-Noradrenaline (SM... | eupmc | base |
t1_3322 | 3319 | 3316 | task1 | 4.0006 | β-Cyclodextrin | Chlorpromazine 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_4053 | task1 | 2.7324 | Cucurbit[5]uril | Nickel 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_1015 | 1010 | task1 | 4.5085 | Cucurbit[8]uril | Dibenzofuran-polyethylene-glycolpolymer | v2 | You 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_107 | task1 | 8.301 | Cucurbit[8]uril | Pancuronium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_1008 | task1 | 5.4997 | 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane | Lithium 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 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane (SMILES: C1COCCN2CCOCCN1CCOCCOCC2) and the guest molecule Lithium ion (SMILES: [Li+]) in aqueous solut... | eupmc | base |
t1_7803 | task1 | 4.0374 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | Acridine | v2 | You 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 Acridine (SMILES: C1=CC=C2C(=C1)C=C3C=CC=CC3=N2) in aq... | eupmc | base |
t1_3418 | task1 | 3.3222 | Cucurbit[6]uril | 1-Octylammonium | v2 | You 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_9309 | task1 | 3.1901 | Cucurbit[6]uril | Glycyl-l-valine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_9307 | task1 | 2.57 | Cucurbit[6]uril | Glycyl-l-leucine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_5658 | 8234 | 5662 | task1 | 3.9867 | β-Cyclodextrin | 1-Adamantanamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_2165 | 2162 | task1 | 3.4393 | Dodecakis(5‐carboxypentyl)bambus[6]uril | Bromide 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 Dodecakis(5‐carboxypentyl)bambus[6]uril and the guest molecule Bromide ion (SMILES: [Br-]) in aqueous solution at standard conditions. Provide a single n... | eupmc | base |
t1_8421 | task1 | 2.9912 | Molecular Tweezer-sodium dimethylphosphonate | 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 Molecular Tweezer-sodium dimethylphosphonate and the guest molecule Dopamine hydrochloride (SMILES: C1=CC(=C(C=C1CCN)O)O.Cl) in aqueous solution at stand... | eupmc | base |
t1_6740 | task1 | 1.0398 | p-Sulfonatocalix[4]arene | Ethanol | v2 | You 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_7648 | 7663 | task1 | 2.7805 | Dodeca(4-carboxybenzyl)bambus[6]uril | Chloride anion | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dodeca(4-carboxybenzyl)bambus[6]uril and the guest molecule Chloride anion (SMILES: [Cl-]) in aqueous solution at standard conditions. Provide a single n... | eupmc | base |
t1_7253 | task1 | 2.74 | Cucurbit[6]uril | Glutathione | v2 | You 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_5689 | 5681 | task1 | 2.7058 | Octa acid cavitand | Sodium methanesulfonothioate | v2 | You 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_656 | task1 | 1.0792 | β-Cyclodextrin | L-Phenylalanine methyl ester 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_8322 | task1 | 2.4914 | α-Cyclodextrin | 4-(diethylamino)benzonitrile | v2 | You 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_4238 | task1 | 5.3096 | Cucurbit[6]uril | Cesium chloride, Caesium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[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_6298 | task1 | 2.9479 | p-sulfonatocalix[4]arene-(mono-carboxymethyl-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-carboxymethyl-substituted) and the guest molecule D/L-lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard c... | eupmc | base |
t1_7873 | task1 | 4.7059 | sulfonated pillar[7]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 sulfonated pillar[7]arene and the guest molecule hexane-1,6-diaminium chloride (SMILES: C(CCC[NH3+])CC[NH3+].[Cl-].[Cl-]) in aqueous solution at standard... | eupmc | base |
t1_8396 | task1 | 2.4472 | α-Cyclodextrin | 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_3780 | task1 | 2.5315 | 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline | Phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline and two benzene-triyltris(oxy))tris(benzenediyl))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 Phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline and... | eupmc | base |
t1_8804 | task1 | 1.3856 | Cucurbit[5]uril | ethane | v2 | You 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_8706 | task1 | 2.2304 | bisurea-receptor-OMe | Tetrabutylammonium 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 bisurea-receptor-OMe and the guest molecule Tetrabutylammonium iodide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[I-]) in aqueous solution at standard conditions.... | eupmc | base |
t1_8458 | task1 | 3.959 | C41H45N5O2 | Copper cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule C41H45N5O2 and the guest molecule Copper cation (SMILES: [Cu+2]) in aqueous solution at standard conditions. Provide a single numerical value.
Put your ... | eupmc | base |
t1_8017 | task1 | 6.2041 | carboxylated azocalix[4]arene | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate | v2 | You 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 [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoy... | eupmc | base |
t1_8716 | task1 | 0.3802 | 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde | L-glutamic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde and the guest molecule L-glutamic acid (SMILES: C(CC(=O)O)C(C(=O)O)N) in aqueous solution at standa... | eupmc | base |
t1_8711 | task1 | 2.8451 | Pyridine-bisurea-receptor | 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 Pyridine-bisurea-receptor and the guest molecule Tetrabutylammonium chloride (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]) in aqueous solution at standard con... | eupmc | base |
t1_3294 | task1 | 8.6128 | Cucurbit[6]uril | 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[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_8700 | task1 | 3.4281 | bisurea-receptor-Cl | Tetrabutylammonium bromide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule bisurea-receptor-Cl and the guest molecule Tetrabutylammonium bromide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Br-]) in aqueous solution at standard conditions... | eupmc | base |
t1_1750 | task1 | 7.2553 | p-Sulfonatocalix[4]arene | Coralyne chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_1106 | task1 | 4.6304 | Hexakis(octyloxy)-p-Sulfonatocalix[6]arene | Acridine red | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Hexakis(octyloxy)-p-Sulfonatocalix[6]arene and the guest molecule Acridine red (SMILES: CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2.[Cl-]) in aqueous solutio... | eupmc | base |
t1_8551 | task1 | 6.2014 | Zeolite Y2.55 (FAU) | 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 Y2.55 (FAU) 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_7037 | task1 | 6.8156 | carboxylate pillar[5]arene | 1,4-phenylenedimethanaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylate pillar[5]arene and the guest molecule 1,4-phenylenedimethanaminium chloride (SMILES: [NH3+]Cc1ccc(cc1)C[NH3+].[Cl-].[Cl-]) in aqueous solutio... | eupmc | base |
t1_5679 | 5687 | task1 | 3.7664 | Octa acid cavitand | Sodium trichloroacetate | v2 | You 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_6164 | task1 | 0.9542 | syn-Amide Naphthotube | Ethanol | v2 | You 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 Ethanol (SMILES: CCO) in aqueous solution at standard conditions. Provide a single numerical value.
Put you... | eupmc | base |
t1_9059 | task1 | 2.0212 | Oxatub[4]arene TA4 | N-(2-bromobenzyl)-1-(2-bromophenyl)-N,N-dimethylmethanaminium | v2 | You 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 N-(2-bromobenzyl)-1-(2-bromophenyl)-N,N-dimethylmethanaminium in aqueous solution at standard conditions. Provi... | eupmc | base |
t1_6551 | task1 | 3.08 | p-Sulfonatocalix[4]arene | 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 (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_7039 | task1 | 7.8261 | carboxylate pillar[6]arene | 1,4-phenylenedimethanaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylate pillar[6]arene and the guest molecule 1,4-phenylenedimethanaminium chloride (SMILES: [NH3+]Cc1ccc(cc1)C[NH3+].[Cl-].[Cl-]) in aqueous solutio... | eupmc | base |
t1_9238 | 9209 | 9215 | 9203 | task1 | 6.3722 | WNBP | Sanguinarine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule WNBP and the guest molecule Sanguinarine (SMILES: C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6) in aqueous solution at standard conditions. Pr... | eupmc | base |
t1_3646 | task1 | 2.5315 | Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) | 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 Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) and the guest molecule L-Lysine (SMILES: C(CCN... | eupmc | base |
t1_7787 | task1 | 2.5441 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | 1,10-Decanediammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule 1,10-Decanediammonium (SMILES: [NH3+]CCCCCCCCCC[NH3+])... | eupmc | base |
t1_8719 | task1 | 0.3979 | 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde | 3-aminopropanoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde and the guest molecule 3-aminopropanoic acid in aqueous solution at standard conditions. Provide a ... | eupmc | base |
t1_1889 | 1724 | task1 | 8.9018 | Cucurbit[8]uril | Geranylamine | v2 | You 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_8697 | task1 | 3.4314 | bisurea-receptor-tBu | 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-tBu and the guest molecule Tetrabutylammonium nitrate in aqueous solution at standard conditions. Provide a single numerical value.
Put... | eupmc | base |
t1_1088 | task1 | 3.382 | Mono(6-O-a-maltosyl)-β-Cyclodextrin | 6-(p-toluidino)-2-naphthalenesulfonic acid sodium salt | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Mono(6-O-a-maltosyl)-β-Cyclodextrin and the guest molecule 6-(p-toluidino)-2-naphthalenesulfonic acid sodium salt (SMILES: CC1=CC=C(C=C1)NC2=CC3=C(C=C2)C... | eupmc | base |
t1_8404 | task1 | 3.6232 | Molecular Tweezer-sodium dimethylphosphonate | (S)-Lysinyl-(S)-threoninyl-(S)-threoninyl-(S)-lysinyl-(S)-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 Molecular Tweezer-sodium dimethylphosphonate and the guest molecule (S)-Lysinyl-(S)-threoninyl-(S)-threoninyl-(S)-lysinyl-(S)-serine (SMILES: NCCCC[C@@H]... | eupmc | base |
t1_4957 | task1 | 2.699 | Cucurbit[6]uril | 1-Pentanoic 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_5808 | task1 | 4.1072 | tetra-endo-methyl octa acid cavitand | 5-Hexenoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetra-endo-methyl octa acid cavitand and the guest molecule 5-Hexenoic acid in aqueous solution at standard conditions. Provide a single numerical value.... | eupmc | base |
t1_7932 | 7934 | 7935 | task1 | 4.3171 | cucurbit[7]uril-hexaethylene glycol-berberine conjugate | Nortestosterone | v2 | You 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 Nortestosterone (SMILES: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34) in aqueous so... | eupmc | base |
t1_8107 | task1 | 2.5441 | Calixarene | 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 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_6851 | task1 | 11.8357 | sulfonated pillar[5]arene | N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-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 sulfonated pillar[5]arene and the guest molecule N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-diaminium iodide (SMILES: C[N+](CCCCC[N+](C)(C)C)(C)C.[I-].[I-])... | eupmc | base |
t1_9191 | task1 | 2.49 | anti amine naphthotube | Ampicillin | v2 | You 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 Ampicillin (SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C) in aqueous solution at standard con... | eupmc | base |
t1_9103 | task1 | 1.5108 | Cucurbit[6]uril | m-tolylmethanaminium | v2 | You 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_9042 | task1 | 4.5038 | Oxatub[4]arene TA4 | N,N-dimethyl-1-(naphthalen-1-yl)-N-(naphthalen-1-ylmethyl)methanaminium | v2 | You 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 N,N-dimethyl-1-(naphthalen-1-yl)-N-(naphthalen-1-ylmethyl)methanaminium (SMILES: C[N+](Cc1cccc2c1cccc2)(Cc1cccc... | eupmc | base |
t1_1932 | task1 | 8.7243 | Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | Pancuronium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) and the guest molecule Pancuronium (SMILES: CC(... | eupmc | base |
t1_1485 | task1 | 0 | Triphenylene receptor | 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 Triphenylene receptor and the guest molecule L-Tyrosine (SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O) in aqueous solution at standard conditions. Provide a single ... | eupmc | base |
t1_9296 | task1 | 3.05 | α-Cyclodextrin | 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 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_6210 | 6177 | task1 | 2.2523 | anti-Amide Naphthotube | N-ethylacetamide | v2 | You 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 N-ethylacetamide (SMILES: CCNC(=O)C) in aqueous solution at standard conditions. Provide a single numerical... | eupmc | base |
t1_6357 | task1 | 2.5821 | p-Sulfonatocalix[6]arene | D/L-phenylalanine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_6809 | task1 | 1.36 | p-Sulfonatocalix[4]arene | gamma-Aminobutanoate (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 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_5041 | task1 | 2.5 | 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane | Lithium 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 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane (SMILES: C1COCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Lithium ion (SMILES: [Li+]) in aqueo... | eupmc | base |
t1_841 | task1 | 2.618 | β-Cyclodextrin | 3-Phenylbutanoic 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_9343 | 1399 | task1 | 3.716 | Cucurbit[8]uril | 1,3-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 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_7930 | 7929 | task1 | 4.4135 | cucurbit[7]uril-tetraethylene glycol-berberine conjugate | Nortestosterone | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule cucurbit[7]uril-tetraethylene glycol-berberine conjugate and the guest molecule Nortestosterone (SMILES: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34) in aqueous s... | eupmc | base |
t1_3410 | task1 | 6.4914 | Cucurbit[6]uril | 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 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_7153 | 7154 | task1 | 2.4691 | p-Sulfonatothiacalix[4]arene | 1,4-Diazepane | v2 | You 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 1,4-Diazepane (SMILES: C1CNCCNC1) in aqueous solution at standard conditions. Provide a single numeri... | eupmc | base |
t1_7857 | task1 | 4.1461 | Dimetoxinaphtaleneglycoluril trimer | beta-Estradiol | v2 | You 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 beta-Estradiol (SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O) in aqueous solution at standard c... | eupmc | base |
t1_9258 | task1 | 3.1801 | Cucurbit[6]uril | 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 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_7666 | task1 | 6.0043 | Dodecabenzylbambus[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 Dodecabenzylbambus[6]uril (SMILES: C1N2[C@H]3[C@@H](N(C2=O)CN4[C@H]5[C@@H](N(C4=O)CN6[C@H]7[C@@H](N(C6=O)CN8[C@H]9[C@@H](N(C8=O)CN2[C@H]4[C@@H](N(C2=O)CN... | eupmc | base |
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