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_7007 | task1 | 3.1 | twisted p-Sulfonatocalix[4]arene (methylcaboxylate 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 twisted p-Sulfonatocalix[4]arene (methylcaboxylate substituted) and the guest molecule Phenyltrimethylammonium (SMILES: C[N+](C)(C)C1=CC=CC=C1) in aqueou... | eupmc | base |
t1_6327 | task1 | 6.6435 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | 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 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene and the guest molecule 6-(p-toluidino)-2-naphthalenesulfonic acid so... | eupmc | base |
t1_9097 | task1 | 4.3771 | Cucurbit[6]uril | cyclopropylmethanaminium | v2 | You 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_9068 | task1 | 5.4914 | syn oxatube | D7D2+ | v2 | You 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 oxatube and the guest molecule D7D2+ (SMILES: C(CCC[N+]12CCN(CC1)CC2)CCC[N+]12CCN(CC1)CC2) in aqueous solution at standard conditions. Provide a sing... | eupmc | base |
t1_8733 | task1 | 3 | Cucurbit[8]uril | Epinephrine,L-Adrenaline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_8076 | task1 | 1.7853 | permethylated β-cyclodextrin | cholic 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 permethylated β-cyclodextrin and the guest molecule cholic acid sodium salt (SMILES: [Na]OC(=O)CCC([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C... | eupmc | base |
t1_6032 | task1 | 5.2148 | Cucurbit[8]uril | Met-Lys-Val-Gly-Tyr | v2 | You 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_6868 | task1 | 4.4314 | p-sulfonatocalix[4]arene-(tetrakis(hexyloxy) substitued) | picoplatin | v2 | You 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(hexyloxy) substitued) and the guest molecule picoplatin (SMILES: Cc1ccccn1.[Cl-].[Cl-].[Pt+2].N) in aqueous solution a... | eupmc | base |
t1_1814 | task1 | 2.0792 | γ-Cyclodextrin | Pyranine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule γ-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_5520 | task1 | 2.8808 | p-Sulfonatocalix[4]arene | Methylarginine | v2 | You 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_9303 | task1 | 3.1599 | α-Cyclodextrin | 11-aminoundecanoic 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 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_8446 | 8444 | 8445 | 8447 | 8443 | 3071 | task1 | 2.3455 | p-Sulfonatocalix[4]arene | 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 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_8806 | 8812 | 8818 | task1 | 4.3295 | Cucurbit[8]uril | 1-NAPTHYL-NHCOO-5KPEGOME | v2 | You 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_5886 | task1 | 2.2504 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene | 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 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene and the guest molecule Dopamine hydrochloride (SMILES:... | eupmc | base |
t1_5863 | 5540 | 5862 | 5519 | 5864 | 5857 | 5861 | task1 | 4.3615 | p-Sulfonatocalix[4]arene | N6-Trimethyllysine | v2 | You 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_7261 | 7276 | task1 | 1.9022 | Calix[4]arene | 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Sodium cation (SMILES: [Na+]) in aqueous solution... | eupmc | base |
t1_469 | 466 | task1 | 3.3783 | β-Cyclodextrin | (1S,E)-(-)-Camphorquinone 3-oxime | v2 | You 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_7394 | task1 | 1.0969 | α-Cyclodextrin | Butanoate | v2 | You 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_9014 | task1 | 5.3617 | Zorb[4]arene | N,N-dimethyl-N-(4-(methylthio)benzyl)-1-(4-(methylthio)phenyl)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 Zorb[4]arene and the guest molecule N,N-dimethyl-N-(4-(methylthio)benzyl)-1-(4-(methylthio)phenyl)methanaminium (SMILES: CSc1ccc(cc1)C[N+](Cc1ccc(cc1)SC)... | eupmc | base |
t1_8993 | task1 | 6.9899 | Corral[5]arene | (R)-1,1,2,4,4-pentamethylpiperazine-1,4-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 Corral[5]arene and the guest molecule (R)-1,1,2,4,4-pentamethylpiperazine-1,4-diium (SMILES: C[C@@H]1C[N+](C)(C)CC[N+]1(C)C) in aqueous solution at stand... | eupmc | base |
t1_6731 | task1 | 1.7559 | p-Sulfonatothiacalix[4]arene | 2,2'-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-Sulfonatothiacalix[4]arene and the guest molecule 2,2'-bipyridine (SMILES: C1=CC=NC(=C1)C2=CC=CC=N2) in aqueous solution at standard conditions. Provid... | eupmc | base |
t1_9297 | 7229 | task1 | 3.0199 | Cucurbit[6]uril | 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[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_5554 | 5562 | task1 | 3.8277 | Octa acid cavitand | 5-hexynoic 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_7782 | task1 | 1.7559 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | 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 (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule cyclohexane-1,4-diaminium chloride (SMILES: [NH3+][C@@... | eupmc | base |
t1_9336 | 1654 | task1 | 4.0414 | Cucurbit[8]uril | 2-Methoxyphenol | v2 | You 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_7262 | 7277 | task1 | 2.0304 | Calix[4]arene | Potassium 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Potassium cation (SMILES: [K+]) in aqueous soluti... | eupmc | base |
t1_6200 | task1 | 6.8513 | p-sulfonatocalix[4]arene-(naphthoylamide-substituted) | H-ARTKQTARK(me3)STGY-NH2 | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(naphthoylamide-substituted) and the guest molecule H-ARTKQTARK(me3)STGY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(=O)C(NC(C(=... | eupmc | base |
t1_7625 | 7626 | task1 | 7.1139 | dodecakis(5‐carboxypentyl-2‐hydroxyethylamide)bambus[6]uril | Iodide 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 dodecakis(5‐carboxypentyl-2‐hydroxyethylamide)bambus[6]uril and the guest molecule Iodide anion (SMILES: [I-]) in aqueous solution at standard conditions... | eupmc | base |
t1_5344 | task1 | 8.8 | Ethylenediaminetetraacetic acid | 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 Ethylenediaminetetraacetic acid (SMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O) and the guest molecule Strontium cation (SMILES: [Sr+2]) in aqueous solu... | eupmc | base |
t1_826 | task1 | 2.0374 | β-Cyclodextrin | N-Carboxybenzyl-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 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_5585 | 5584 | 5582 | 5586 | 5590 | 5581 | 6008 | 5583 | 5580 | task1 | 6.9031 | Octa acid cavitand | 1-Adamantanecarboxylic 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_6122 | task1 | 2.0792 | Positand 1 | 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 Positand 1 and the guest molecule Sodium chloride (SMILES: [Na+].[Cl-]) in aqueous solution at standard conditions. Provide a single numerical value.
Pu... | eupmc | base |
t1_3204 | task1 | 4.3385 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | Codeine | v2 | You 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 Codeine (SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4... | eupmc | base |
t1_4269 | task1 | 3.5 | Cucurbit[6]uril | Ytterbium(III) chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6332 | task1 | 4.2068 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | Trimethylamine N-oxide | v2 | You 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 Trimethylamine N-oxide (SMILES: [O-][N+](C)(C... | eupmc | base |
t1_9254 | 9275 | 9271 | task1 | 3.2466 | Cucurbit[6]uril | 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 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_7063 | task1 | 6.6812 | Cucurbit[8]uril | Decyltrimethylammonium 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_722 | task1 | 1.9445 | β-Cyclodextrin | D-(+)-3-Phenyllactic 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_1921 | task1 | 2.7482 | β-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 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_6140 | 6131 | task1 | 3.6277 | Positand 1 | Sodium hexafluorophosphate | v2 | You 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 hexafluorophosphate (SMILES: F[P-](F)(F)(F)(F)F.[Na+]) in aqueous solution at standard conditions. Provide a sin... | eupmc | base |
t1_6973 | task1 | 7.5502 | carboxylate pillar[5]arene | N1,N6-dimethylhexane-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,N6-dimethylhexane-1,6-diaminium chloride (SMILES: C[NH2+]CCCCCC[NH2+]C.[Cl-].[Cl-]) in aqueous solut... | eupmc | base |
t1_8415 | task1 | 2.9494 | Molecular Tweezer-sodium dimethylphosphonate | propan-1-amine 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 propan-1-amine hydrochloride (SMILES: CCCN.Cl) in aqueous solution at standard condit... | eupmc | base |
t1_1645 | task1 | 4.6628 | Cucurbit[8]uril | 5-Methoxyindole | v2 | You 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_8816 | 8193 | 8191 | 8189 | 8822 | 8188 | task1 | 5.092 | Cucurbit[8]uril | DBF-NHCOO-5kPEG-OMe | v2 | You 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_5527 | task1 | 5.1461 | sulfobutylether7-β-cyclodextrin | [Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sulfobutylether7-β-cyclodextrin and the guest molecule [Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium (SMILES: C1=CC... | eupmc | base |
t1_1903 | 995 | 998 | task1 | 5.6233 | Cucurbit[8]uril | Tetramethyl benzobis (imidazolium) | v2 | You 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_6303 | task1 | 2.0086 | p-sulfonatocalix[4]arene-(mono amidomethyl-substituted) | 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[4]arene-(mono amidomethyl-substituted) and the guest molecule D/L-Alanine (SMILES: CC(C(=O)O)N) in aqueous solution at standard conditio... | eupmc | base |
t1_7450 | task1 | 5.1139 | dodeca(PEG)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 dodeca(PEG)bambus[6]uril and the guest molecule Bromide ion (SMILES: [Br-]) in aqueous solution at standard conditions. Provide a single numerical value.... | eupmc | base |
t1_8001 | 5901 | 5890 | 5888 | 5516 | 5903 | 5894 | task1 | 2.9353 | p-Sulfonatocalix[4]arene | 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 (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_8294 | task1 | 5.7782 | Monohydroxycucurbit[7]uril | butane-1,4-diamine;dihydrochloride | v2 | You 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 butane-1,4-diamine;dihydrochloride (SMILES: C(CCN)CN.Cl.Cl) in aqueous solution at standard conditions.... | eupmc | base |
t1_1393 | 1824 | task1 | 4.946 | Cucurbit[8]uril | 2,7-Dimethyldiazaphenanthrenium | v2 | You 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_7352 | task1 | 4.7782 | Calix[4]arene | N6-Dimethyllysine | v2 | You 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 N6-Dimethyllysine (SMILES: CN(C)CCCCC(C(=O)O)N) i... | eupmc | base |
t1_2466 | task1 | 3.3791 | β-Cyclodextrin | Sodium glycocholate | v2 | You 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_6980 | task1 | 5.301 | p-Sulfonatocalix[4]arene | H-ARTK(me3)QTAY-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_6660 | 6659 | task1 | 4.2763 | p-Sulfonatocalix[4]arene | Norfloxacin | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O) and t... | eupmc | base |
t1_5147 | task1 | 2 | β-Cyclodextrin | 1-Butanol | v2 | You 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_5684 | 5692 | task1 | 2.004 | Octa acid cavitand | Sodium cyanoborohydride | v2 | You 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_6741 | task1 | 1.34 | p-Sulfonatocalix[4]arene | 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 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_7484 | 7686 | task1 | 4.2304 | Dodecamethylbambus[6]uril | Sodium hydrosulfide hydrate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dodecamethylbambus[6]uril (SMILES: CN1[C@H]2[C@@H](N(C1=O)C)N3CN4[C@@H]5[C@@H](N(C(=O)N5C)C)N(C4=O)CN6[C@@H]7[C@@H](N(C(=O)N7C)C)N(C6=O)CN8[C@@H]9[C@@H](... | eupmc | base |
t1_8033 | task1 | 5.415 | Guanidinocalix[5]arene pentadodecyl ether | Oxaliplatin | v2 | You 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 Oxaliplatin (SMILES: C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+4]) in aqueous solu... | eupmc | base |
t1_8409 | 8410 | task1 | 3.5737 | Molecular Tweezer-sodium dimethylphosphonate | N-TOSYL-(S)-ARGININE 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 Molecular Tweezer-sodium dimethylphosphonate and the guest molecule N-TOSYL-(S)-ARGININE METHYL ESTER HYDROCHLORIDE (SMILES: COC(=O)[C@@H](NS(=O)(=O)c1cc... | eupmc | base |
t1_5112 | task1 | 4.3502 | 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane | Rubidium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Rubidium cation (SMILES: [Rb+]... | eupmc | base |
t1_8201 | 8202 | task1 | 1.4598 | γ-Cyclodextrin | Procaine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule γ-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_305 | task1 | 3.3617 | Cucurbit[8]uril | 3-Indolepropionic 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_7400 | task1 | 2.6365 | α-Cyclodextrin | 6-heptenoate | v2 | You 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_6186 | 7446 | task1 | 2.6544 | syn-Amide Naphthotube | 1,3-dioxolane | v2 | You 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 1,3-dioxolane (SMILES: C1COCO1) in aqueous solution at standard conditions. Provide a single numerical value... | eupmc | base |
t1_8675 | 8678 | 8667 | task1 | 3.0247 | tetrakis(trimethylammonium) chloride cavitand | Sodium 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 tetrakis(trimethylammonium) chloride cavitand and the guest molecule Sodium bromide (SMILES: [Na+].[Br-]) in aqueous solution at standard conditions. Pro... | eupmc | base |
t1_8037 | task1 | 7.0899 | singly ethyl-bridged bis(p-sulfonatocalix[4]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 singly ethyl-bridged bis(p-sulfonatocalix[4]arene) and the guest molecule Methyl viologen (SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]) in aqu... | eupmc | base |
t1_5799 | task1 | 3.1004 | p-Sulfonatocalix[6]arene | Symmetric-N,N-dimethylarginine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_3751 | task1 | 2.3096 | Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(methylene))tetrakis(phosphonate) | Propranolol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(... | eupmc | base |
t1_9193 | 9141 | task1 | 4.2236 | syn amine naphthotube | 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-phenylacetic acid (SMILES: C1=CC=C(C=C1)CC(=O)O) in aqueous solution at standard conditions. Provide a sin... | eupmc | base |
t1_4940 | task1 | 3.2553 | Cucurbit[6]uril | N,N-dimethylformamide | v2 | You 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_8031 | task1 | 6.7853 | Guanidinocalix[5]arene pentadodecyl ether | oleic 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 oleic acid (SMILES: CCCCCCCCC=CCCCCCCCC(=O)[O-]) in aqueous solution at standard conditi... | eupmc | base |
t1_6351 | task1 | 2.6503 | p-sulfonatocalix[4]arene-(mono aminoethyl-substituted) | D/L-Arginine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(mono aminoethyl-substituted) and the guest molecule D/L-Arginine (SMILES: OC(=O)C(CCCNC(=[NH2+])N)N) in aqueous solution at sta... | eupmc | base |
t1_6594 | 6596 | 6595 | 6614 | task1 | 4.7568 | p-Sulfonatocalix[5]arene | Cinchonine | v2 | You 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_7320 | task1 | 3.847 | p-Sulfonatocalix[6]arene | Zinc cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_6776 | task1 | 3.7176 | 4-sulfocalix[4]arene sodium salt | 2-Aminopyridine | v2 | You 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_5780 | task1 | 3.7709 | p-sulfonatocalix[4]arene-(carboxamidophenyl-substituted) | N6-Trimethyllysine | v2 | You 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 N6-Trimethyllysine (SMILES: C[N+](C)(C)CCCCC(C(=O)O)N) in aqueous solutio... | eupmc | base |
t1_1224 | 9344 | task1 | 3.7033 | Cucurbit[8]uril | 4-Methoxyphenol | v2 | You 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_1227 | 9342 | task1 | 3.716 | Cucurbit[8]uril | 3-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_408 | task1 | 1.8388 | β-Cyclodextrin | O-Benzyl-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 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_5915 | task1 | 1.7782 | anti-Amide Naphthotube | Tetrahydropyran | v2 | You 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 Tetrahydropyran (SMILES: C1CCOCC1) in aqueous solution at standard conditions. Provide a single numerical v... | eupmc | base |
t1_6196 | task1 | 7.7903 | p-sulfonatocalix[4]arene-(carboxysulfonamide-substituted) | H-ARTK(me3)QTARKSTGY-NH2 | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(carboxysulfonamide-substituted) and the guest molecule H-ARTK(me3)QTARKSTGY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(... | eupmc | base |
t1_6625 | 6632 | 6633 | task1 | 4.1434 | p-Sulfonatothiacalix[4]arene | Cinchonidine | v2 | You 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 Cinchonidine (SMILES: [H][C@@]1(C=C)[C@@H]2C[C@]([C@H](O)C3=CC=NC4=CC=CC=C43)([H])[N@](C1)CC2) in aqu... | eupmc | base |
t1_535 | task1 | 2.8116 | β-Cyclodextrin | (R)-2-Cyclohexyl-2-hydroxyacetic 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_9206 | 9212 | 9219 | 9218 | task1 | 6.4574 | WNBP | 4-Bromophenyl-methylpyridinium | v2 | You 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 4-Bromophenyl-methylpyridinium (SMILES: C[n+]1ccc(cc1)c1ccc(cc1)Br) in aqueous solution at standard conditions. Provide a sin... | eupmc | base |
t1_5020 | 5017 | 5018 | 1807 | 5019 | task1 | 2.0141 | α-Cyclodextrin | (R)-[1,1′-binaphthalene]-2,2′-diols | v2 | You 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_6493 | task1 | 3.7597 | (2-(((anthracen-9-ylmethyl)(methyl)amino)methyl)phenyl)boronic acid | D/L-Adrenaline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule (2-(((anthracen-9-ylmethyl)(methyl)amino)methyl)phenyl)boronic acid (SMILES: B(C1=CC=CC=C1CN(C)CC2=C3C=CC=CC3=CC4=CC=CC=C42)(O)O) and the guest molecule ... | eupmc | base |
t1_5657 | 5653 | 5654 | task1 | 4.1532 | γ-Cyclodextrin | 1-diadamantylcarboxylic 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 γ-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_7159 | task1 | 4.1987 | p-Sulfonatocalix[5]arene | Phenyltrimethylammonium 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[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_8272 | 8270 | 8273 | 8274 | 1174 | task1 | 4.4781 | p-Sulfonatocalix[6]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[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_5801 | task1 | 4.1673 | Octa acid cavitand | Cyclopentylacetic 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_6383 | task1 | 2.1461 | p-sulfonatocalix[6]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[6]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_5795 | 5887 | task1 | 4.0396 | p-Sulfonatocalix[4]arene | Benzyltrimethylammonium 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_2997 | task1 | 4.6435 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | Adenine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule Adenine (SMILES: C1=NC2=NC=NC(=C2N1)N) in aqueous solution... | eupmc | base |
t1_1503 | task1 | 0 | Triphenylene receptor | Vitamin C | v2 | You 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 Vitamin C (SMILES: C(C(C1C(=C(C(=O)O1)O)O)O)O) in aqueous solution at standard conditions. Provide a single ... | eupmc | base |
t1_7909 | task1 | 3.8451 | Cucurbit[8]uril | Glycyl-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[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_6005 | 5976 | task1 | 1.7199 | Hexakis(2,3,6-tri-o-methyl)-alpha-cyclodextrin | Sodium hexafluorophosphate | v2 | You 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(2,3,6-tri-o-methyl)-alpha-cyclodextrin (SMILES: COC[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]3OC)OC)O[C@H]4[C@H](O[C@@H... | eupmc | base |
t1_6449 | task1 | 7.3365 | Cucurbit[7]uril-tetramethylrhodamine conjugate | Hexamethylenediamine | v2 | You 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-tetramethylrhodamine conjugate and the guest molecule Hexamethylenediamine (SMILES: C(CCCN)CCN) in aqueous solution at standard condition... | eupmc | base |
t1_6125 | 6134 | task1 | 3.1101 | Positand 1 | Sodium thiocyanate | v2 | You 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 thiocyanate (SMILES: C(#N)[S-].[Na+]) in aqueous solution at standard conditions. Provide a single numerical val... | eupmc | base |
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