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_8520 | task1 | 3.2219 | Zeolite L3.0 | 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 Zeolite L3.0 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 a single ... | eupmc | base |
t1_7130 | task1 | 5.415 | sulfonated pillar[5]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[5]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_6824 | task1 | 5.5899 | propyl sulfonated pillar[5]arene | N,N,N-trimethylhexan-1-aminium bromide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule propyl sulfonated pillar[5]arene and the guest molecule N,N,N-trimethylhexan-1-aminium bromide (SMILES: CCCCCC[N+](C)(C)C.[Br-]) in aqueous solution at s... | eupmc | base |
t1_2931 | task1 | 4.301 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 1,12-Diaminododecane | v2 | You 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 1,12-Diaminododecane in aqueous solution at standard condi... | eupmc | base |
t1_6560 | task1 | 6.4472 | 5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene | H-Trp-Lys-Arg-Thr-Leu-Arg-Arg-Leu-OH | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene and the guest molecule H-Trp-Lys-Arg-Thr-Leu-Arg-Arg-Leu-OH (SMILES: NCCCCC(C(=O)N... | eupmc | base |
t1_6825 | task1 | 6.1399 | carboxylate pillar[5]arene | N,N,N-trimethylhexan-1-aminium bromide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylate pillar[5]arene and the guest molecule N,N,N-trimethylhexan-1-aminium bromide (SMILES: CCCCCC[N+](C)(C)C.[Br-]) in aqueous solution at standar... | eupmc | base |
t1_82 | task1 | 8.0607 | Cucurbit[8]uril | Drospirenone | v2 | You 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_2729 | task1 | 10.9868 | Cucurbit[8]uril | Adamantan-1-yl-trimethyl-ammonium | v2 | You 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_8099 | task1 | 6.8451 | cucurbit[10]uril | [Bis(2-phenylpyridine)]2,2'-bipyridyliridium(I) | v2 | You 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[10]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%18N(C... | eupmc | base |
t1_8413 | 2972 | task1 | 6.9138 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | Nile 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 Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule Nile Red in aqueous solution at standard conditions. Provi... | eupmc | base |
t1_1473 | task1 | 2.2625 | Triphenylene receptor | (-)-ephedrine | v2 | You 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 (-)-ephedrine in aqueous solution at standard conditions. Provide a single numerical value.
Put your final ... | eupmc | base |
t1_8994 | task1 | 6.9217 | Corral[5]arene | (S)-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 (S)-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 standa... | eupmc | base |
t1_1457 | task1 | 2.5465 | Triphenylene receptor | 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 Triphenylene receptor and the guest molecule Benzyltriethylammonium (SMILES: CC[N+](CC)(CC)CC1=CC=CC=C1) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_6753 | 6779 | task1 | 4.1051 | 4-sulfocalix[4]arene sodium salt | 2,6-dimethylpyridine | v2 | You 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_6207 | 6165 | task1 | 1.5949 | anti-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 anti-Amide Naphthotube and the guest molecule Ethanol (SMILES: CCO) in aqueous solution at standard conditions. Provide a single numerical value.
Put yo... | eupmc | base |
t1_4373 | task1 | 3.58 | p-Sulfonatocalix[4]arene | Ethylammonium | v2 | You 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_7414 | task1 | 2.6425 | α-Cyclodextrin | 1-Methylhexylammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule α-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_5641 | 5676 | task1 | 3.2856 | tetra-endo-methyl octa acid cavitand | 3-Nitrobenzoic 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 3-Nitrobenzoic acid (SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O) in aqueous solution at standa... | eupmc | base |
t1_7772 | task1 | 0 | Cucurbit[6]uril | 1-Ethyl-3-methylmidazolium 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[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_3761 | task1 | 2.6232 | 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline | Dibenzylazanium | v2 | You 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 Dibenzylazanium (SMILES: C1=CC=C(C=C1)C[NH2+]CC2=CC=CC=C2) in ... | eupmc | base |
t1_8744 | task1 | 3.301 | Cucurbit[8]uril | naproxen | v2 | You 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_2937 | task1 | 4.7324 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | P-Xylylenediamine | v2 | You 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 P-Xylylenediamine (SMILES: C1=CC(=CC=C1CN)CN) in aqueous s... | eupmc | base |
t1_1460 | task1 | 0 | Triphenylene receptor | 1,2-Dihydroxybenzene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Triphenylene receptor and the guest molecule 1,2-Dihydroxybenzene (SMILES: C1=CC=C(C(=C1)O)O) in aqueous solution at standard conditions. Provide a singl... | eupmc | base |
t1_7797 | task1 | 3.2095 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | 2,7-di(2,5,8,11-tetraoxatridecan-13-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone | v2 | You 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 2,7-di(2,5,8,11-tetraoxatridecan-13-yl)benzo[lmn][3,8]... | eupmc | base |
t1_8800 | task1 | 3.3784 | Cucurbit[5]uril | krypton | v2 | You 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_7443 | task1 | 3.3547 | syn-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 syn-Amide Naphthotube and the guest molecule Dimethyl carbonate (SMILES: COC(=O)OC) in aqueous solution at standard conditions. Provide a single numerica... | eupmc | base |
t1_6031 | task1 | 6.4683 | p-sulfonatocalix[4]arene-(methylphenyl-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-(methylphenyl-substituted) and the guest molecule Ac-AARKme3SAPY-NH2 (SMILES: OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1)... | eupmc | base |
t1_7247 | 9284 | task1 | 2.8 | Cucurbit[6]uril | Glycyl-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_6315 | 6317 | 6313 | 6325 | 6319 | task1 | 4.2675 | Cucurbit[8]uril | Mono-Trp Gly4 target | v2 | You 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_7489 | task1 | 4.9494 | Dodecabenzylbambus[6]uril | Sodium sulfide 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 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 |
t1_9105 | task1 | 5.5772 | Cucurbit[6]uril | thiophen-2-ylmethanaminium | v2 | You 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_8814 | 8808 | task1 | 5.8249 | Cucurbit[8]uril | 2-ANTHRYL-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_9021 | task1 | 5.2788 | Zorb[4]arene | N,N-dimethyl-N-(4-(trifluoromethyl)benzyl)-1-(4-(trifluoromethyl)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-(trifluoromethyl)benzyl)-1-(4-(trifluoromethyl)phenyl)methanaminium (SMILES: FC(c1ccc(cc1)C[N+](Cc1... | eupmc | base |
t1_4956 | task1 | 2.7709 | Cucurbit[6]uril | Propionic 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_7954 | 8741 | 7892 | task1 | 4.7993 | Cucurbit[8]uril | N-Acetyl-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 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_5171 | task1 | 2.2 | 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane | 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 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCCOCC2) and the guest molecule Potassium cation (SMIL... | eupmc | base |
t1_8408 | task1 | 2.8451 | Molecular Tweezer-sodium dimethylphosphonate | tert-Butyloxycarbonyl-(S)-histidine methyl ester | v2 | You 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 tert-Butyloxycarbonyl-(S)-histidine methyl ester (SMILES: COC(=O)[C@H](Cc1nc[nH]c1)NC... | eupmc | base |
t1_9333 | 1206 | task1 | 4.13 | Cucurbit[8]uril | Benzamide | v2 | You 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_6258 | task1 | 1.6532 | 5,11,17,23-Tetrakis-(hydroxymethoxyphosphoryl)- 25,26,27,28-tetrapropoxycalix[4]arene Tetralithium Salt | 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-(hydroxymethoxyphosphoryl)- 25,26,27,28-tetrapropoxycalix[4]arene Tetralithium Salt and the guest molecule Noradrenaline hydrochlorid... | eupmc | base |
t1_6977 | task1 | 5.7723 | sulfonated pillar[7]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 sulfonated pillar[7]arene and the guest molecule N1,N6-dimethylhexane-1,6-diaminium chloride (SMILES: C[NH2+]CCCCCC[NH2+]C.[Cl-].[Cl-]) in aqueous soluti... | eupmc | base |
t1_5243 | task1 | 2 | [3.3.3]Cryptand | Magnesium 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 Magnesium cation (SMILES: [Mg+2]) in aqueous solution at standard conditions. Provide a single numerical value.
P... | eupmc | base |
t1_5948 | task1 | 0 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene | 2-aminoethanol hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene and the guest molecule 2-aminoethanol hydrochloride (... | eupmc | base |
t1_6042 | task1 | 7.301 | p-sulfonatocalix[4]arene-(cyanophenyl-substituted | Lucigenin | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(cyanophenyl-substituted and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[O-][N+]... | eupmc | base |
t1_8751 | task1 | 3.4472 | Cucurbit[8]uril | Prochloraz | v2 | You 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_7099 | task1 | 5.2148 | sulfonated pillar[5]arene | Adamantan-1-yl-trimethyl-ammonium | v2 | You 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 Adamantan-1-yl-trimethyl-ammonium (SMILES: C[N+](C)(C)C12CC3CC(C1)CC(C3)C2) in aqueous solution at stand... | eupmc | base |
t1_1675 | 915 | 869 | task1 | 5.6275 | Cucurbit[8]uril | 2-Hydroxynaphthalene-triethylene-glycol | v2 | You 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_5800 | task1 | 2.4983 | p-Sulfonatocalix[6]arene | asymmetric 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_6612 | task1 | 4.1139 | p-Sulfonatocalix[6]arene | 2-nitrobenzylmethylethercholine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[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_4221 | task1 | 4.9101 | Cucurbit[6]uril | Strontium chloride hexahydrate | v2 | You 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_8988 | task1 | 4.6232 | Corral[5]arene | (E)-4,4'-(ethene-1,2-diyl)bis(1-butylpyridin-1-ium) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Corral[5]arene and the guest molecule (E)-4,4'-(ethene-1,2-diyl)bis(1-butylpyridin-1-ium) in aqueous solution at standard conditions. Provide a single nu... | eupmc | base |
t1_7150 | 7149 | task1 | 2.9829 | p-Sulfonatocalix[4]arene | Piperazine | v2 | You 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_2469 | task1 | 3.3604 | β-Cyclodextrin | Sodium taurocholate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6670 | task1 | 6.9685 | 4-sulfocalix[4]arene sodium salt | 1,1'-(oxybis(ethane-2,1-diyl))bispyridinium 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 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_7860 | task1 | 4.7924 | Dimetoxixylyleneglycoluril tetramer | 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 Dimetoxixylyleneglycoluril tetramer and the guest molecule beta-Estradiol (SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O) in aqueous solution at standard c... | eupmc | base |
t1_6795 | task1 | 6.9196 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | tiludronate | v2 | You 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 tiludronate in aqueous solution at standard c... | eupmc | base |
t1_5773 | task1 | 2.7559 | p-sulfonatocalix[4]arene-(tosylamide-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-(tosylamide-substituted) and the guest molecule N6-Trimethyllysine (SMILES: C[N+](C)(C)CCCCC(C(=O)O)N) in aqueous solution at st... | eupmc | base |
t1_332 | task1 | 5.0414 | Methyl Cucurbit[8]uril-Viologen-Rotaxane | Tryptamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Methyl Cucurbit[8]uril-Viologen-Rotaxane and the guest molecule Tryptamine (SMILES: C1=CC=C2C(=C1)C(=CN2)CCN) in aqueous solution at standard conditions.... | eupmc | base |
t1_5968 | 5997 | task1 | 2.0594 | α-Cyclodextrin | 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 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_6231 | 6246 | task1 | 2.3136 | 5-[4-(2-dihydroxyboryl-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt | 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 5-[4-(2-dihydroxyboryl-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt and the guest molecule D/L-Adrenaline (SMI... | eupmc | base |
t1_9149 | 9196 | task1 | 5.3571 | anti amine naphthotube | 2-phenylpropanedioic 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 anti amine naphthotube and the guest molecule 2-phenylpropanedioic acid (SMILES: C1=CC=C(C=C1)C(C(=O)O)C(=O)O) in aqueous solution at standard conditions... | eupmc | base |
t1_2948 | task1 | 5.3979 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 1,2-Phenylenediamine | v2 | You 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 1,2-Phenylenediamine (SMILES: C1=CC=C(C(=C1)N)N) in aqueou... | eupmc | base |
t1_9154 | 9145 | task1 | 5.2157 | Cucurbit[8]uril | (6E,9E,16E,19E)-1,5,15(1,4),11(4,1)-tetrapyridin-1-iuma-3,8,13,18(1,4)-tetrabenzenacycloicosaphane-6,9,16,19-tetraene-11,51,111,151-tetraium | v2 | You 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_7044 | task1 | 11.6551 | sodium sulfonated pillar[6]arene | 1,1'-(1,4-phenylene)bis(N,N,N-trimethylmethanaminium) 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 1,1'-(1,4-phenylene)bis(N,N,N-trimethylmethanaminium) bromide (SMILES: C[N+](Cc1ccc(cc1)C[N+](C)(... | eupmc | base |
t1_8521 | task1 | 5.2672 | Zeolite Y15 (FAU15) | 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 Zeolite Y15 (FAU15) 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 a ... | eupmc | base |
t1_9134 | task1 | 2.84 | Cucurbit[6]uril | 5-aminopentan-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_3461 | task1 | 2.4829 | anti-Amide Naphthotube | (2S,3S)-2,3-Dimethyloxirane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule anti-Amide Naphthotube and the guest molecule (2S,3S)-2,3-Dimethyloxirane in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_1741 | task1 | 4.1072 | Cucurbit[6]uril | Coptisine | v2 | You 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_4930 | task1 | 3.76 | p-Sulfonatocalix[6]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 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_7789 | task1 | 2.4014 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | 1,4-Benzodiazine | v2 | You 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 1,4-Benzodiazine in aqueous solution at standard condi... | eupmc | base |
t1_6925 | task1 | 3.1553 | Molecular Tweezer-Sodium disulfonate | 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 disulfonate and the guest molecule L-arginine hydrochloride (SMILES: C(CC(C(=O)O)N)CN=C(N)N.Cl) in aqueous solution at standard ... | eupmc | base |
t1_8696 | task1 | 3.1367 | bisurea-receptor-tBu | 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-tBu and the guest molecule Tetrabutylammonium bromide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Br-]) in aqueous solution at standard condition... | eupmc | base |
t1_8437 | 8436 | task1 | 6.4201 | Cucurbit[6]uril | 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[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_5907 | 5797 | 5905 | task1 | 2.1202 | p-Sulfonatocalix[6]arene | 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 (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_417 | task1 | 2.8189 | β-Cyclodextrin | Boc-D-alanine methyl ester | v2 | You 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_3085 | task1 | 3.8129 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | Tetramethylammonium 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 Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane and the guest molecule Tetramethylammonium iodide (SMILES: C[N+](C)(C)C.[I-]) in... | eupmc | base |
t1_347 | task1 | 1.7832 | β-Cyclodextrin | N-Acetyl-D-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 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_5844 | task1 | 6.8055 | sulfobutylether7-β-cyclodextrin | 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 sulfobutylether7-β-cyclodextrin and the guest molecule Rhodamine 6G (SMILES: CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.[Cl-]) in... | eupmc | base |
t1_9302 | task1 | 2.99 | α-Cyclodextrin | 8-aminooctanoic 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_7161 | task1 | 5.1004 | p-Sulfonatocalix[5]arene | p-Nitrobenzyltrimethylammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6695 | task1 | 2.9395 | tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | 2,3-Diazabicyclo[2.2.1]-hept-2-ene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetrasulfonato-tetrakis(n-butyl)-calix[4]arene and the guest molecule 2,3-Diazabicyclo[2.2.1]-hept-2-ene (SMILES: C1CC2CC1N=N2) in aqueous solution at st... | eupmc | base |
t1_9405 | task1 | 3.9138 | β-Cyclodextrin | N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine | v2 | You 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_5943 | task1 | 0 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene | 4-aminobutyric 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 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene and the guest molecule 4-aminobutyric acid (SMILES: C(... | eupmc | base |
t1_7266 | task1 | 4.3075 | Calix[4]arene | Aluminum 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 Aluminum cation (SMILES: [Al+3]) in aqueous solut... | eupmc | base |
t1_1833 | task1 | 3.3469 | β-Cyclodextrin | 2-Phenoxathiin-2-ylquinoxaline | v2 | You 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_7192 | 4363 | task1 | 4.1048 | p-Sulfonatocalix[4]arene | 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 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_8100 | task1 | 9.2788 | cucurbit[10]uril | [{Ru(phen)2}2bb5] 4 | v2 | You 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[10]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%18N(C... | eupmc | base |
t1_8561 | task1 | 3.7212 | Zeolite L3.0 | 2-Phenylethylamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Zeolite L3.0 and the guest molecule 2-Phenylethylamine (SMILES: C1=CC=C(C=C1)CCN) in aqueous solution at standard conditions. Provide a single numerical ... | eupmc | base |
t1_6429 | task1 | 1.8062 | p-sulfonatocalix[8]arene-(mono cyanomethyl-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[8]arene-(mono cyanomethyl-substituted) and the guest molecule D/L-Alanine (SMILES: CC(C(=O)O)N) in aqueous solution at standard conditio... | eupmc | base |
t1_8721 | task1 | 0.8261 | 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde | Ethanolamine | v2 | You 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 Ethanolamine in aqueous solution at standard conditions. Provide a single nu... | eupmc | base |
t1_6225 | task1 | 4.6721 | tetracyanoresorcin[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 tetracyanoresorcin[4]arene and the guest molecule N6-Trimethyllysine (SMILES: C[N+](C)(C)CCCCC(C(=O)O)N) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_8698 | task1 | 3.3692 | bisurea-receptor-F | 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-F and the guest molecule Tetrabutylammonium bromide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Br-]) in aqueous solution at standard conditions.... | eupmc | base |
t1_5578 | task1 | 6.0374 | Octa acid cavitand | Adamantan-1-yl-trimethyl-ammonium | v2 | You 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_5704 | task1 | 4.1004 | exo-Octa Acid | N,N,N-Trimethyl-2-phenylethan-1-aminium 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 exo-Octa Acid and the guest molecule N,N,N-Trimethyl-2-phenylethan-1-aminium chloride in aqueous solution at standard conditions. Provide a single numeri... | eupmc | base |
t1_6286 | task1 | 2.9133 | p-Sulfonatocalix[4]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[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_6866 | task1 | 5.6721 | p-sulfonatocalix[6]arene-(hexakis(hexyloxy) substituted) | Terbium 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-(hexakis(hexyloxy) substituted) and the guest molecule Terbium cation (SMILES: [Tb+3]) in aqueous solution at standard condition... | eupmc | base |
t1_4182 | task1 | 2.9 | Cucurbit[8]uril | Aluminum 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 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_9016 | task1 | 5.0792 | Zorb[4]arene | N-(4-fluorobenzyl)-1-(4-fluorophenyl)-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-fluorobenzyl)-1-(4-fluorophenyl)-N,N-dimethylmethanaminium (SMILES: Fc1ccc(cc1)C[N+](Cc1ccc(cc1)F)(C)C) in aqueo... | eupmc | base |
t1_8715 | task1 | 0.5651 | 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde | (2S)-2-aminobutanedioic 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 (2S)-2-aminobutanedioic acid (SMILES: C(C(C(=O)O)N)C(=O)O) in aqueous soluti... | eupmc | base |
t1_140 | task1 | 5.9031 | Cucurbit[8]uril | Estriol | v2 | You 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_8371 | task1 | 4.1761 | 6,6,19,19-tetramethyl-12,13,25,26-tetraoxo-2,6,10,15,19,23-hexaazatricyclo[22.2.0.011,14]hexacosa-1(24),11(14)-diene-6,19-diium | disodium;phenyl phosphate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 6,6,19,19-tetramethyl-12,13,25,26-tetraoxo-2,6,10,15,19,23-hexaazatricyclo[22.2.0.011,14]hexacosa-1(24),11(14)-diene-6,19-diium and the guest molecule di... | eupmc | base |
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