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_6173 | task1 | 6.7243 | p-sulfonatocalix[4]arene-(carboxysulfonamide-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-(carboxysulfonamide-substituted) and the guest molecule H-ARTKQTARK(me3)STGY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(=O)C(NC... | eupmc | base |
t1_9131 | 7255 | task1 | 2.305 | Cucurbit[6]uril | 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 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_6673 | task1 | 3.4298 | 4-sulfocalix[4]arene sodium salt | Tetracaine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_4876 | 1955 | task1 | 3.4889 | Cucurbit[6]uril | Xenon | v2 | You 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_5965 | 6001 | task1 | 1.1324 | α-Cyclodextrin | Sodium perchlorate | v2 | You 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_5989 | 5860 | 5688 | 5680 | task1 | 3.0532 | Octa acid cavitand | 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 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_9177 | task1 | 3.699 | syn amine naphthotube | Benzoic 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 Benzoic acid (SMILES: C1=CC=C(C=C1)C(=O)O) in aqueous solution at standard conditions. Provide a single nume... | eupmc | base |
t1_8987 | task1 | 4.9974 | Corral[5]arene | 1,1'-dibutyl-[4,4'-bipyridine]-1,1'-diium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Corral[5]arene and the guest molecule 1,1'-dibutyl-[4,4'-bipyridine]-1,1'-diium (SMILES: CCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCC) in aqueous solution at stand... | eupmc | base |
t1_8299 | 8288 | task1 | 4.6173 | Cucurbit[8]uril | 2-naphthyl-polyethylene glycol monomethyl ether polymer | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_7272 | 7265 | task1 | 3.1745 | Calix[4]arene | 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Magnesium cation (SMILES: [Mg+2]) in aqueous solu... | eupmc | base |
t1_6667 | task1 | 5.4624 | 4-sulfocalix[4]arene sodium salt | 1,3-Dimethylimidazolium | v2 | You 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_8008 | task1 | 4.0294 | 5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]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 5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aq... | eupmc | base |
t1_8062 | 8060 | 8058 | 8061 | task1 | 4.5986 | Perylene-Bridged Bis(b-cyclodextrin) | 1-pyrenebutyric 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 Perylene-Bridged Bis(b-cyclodextrin) and the guest molecule 1-pyrenebutyric acid sodium salt (SMILES: [Na]OC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1) in aqueous... | eupmc | base |
t1_1514 | 9349 | task1 | 2.5852 | Cucurbit[8]uril | benzene-1,3,5-triol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_7834 | task1 | 6.3692 | Meta-ethylphenylcucurbit[6]urils | Pentylamine (protonated form) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Meta-ethylphenylcucurbit[6]urils and the guest molecule Pentylamine (protonated form) (SMILES: CCCCC[NH3+]) in aqueous solution at standard conditions. P... | eupmc | base |
t1_6009 | 2401 | task1 | 5.6021 | Octa acid cavitand | trans-4-Methylcyclohexane carboxylic 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_5836 | 5918 | task1 | 3.5435 | anti-Amide Naphthotube | 1,4-Dioxane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule anti-Amide Naphthotube and the guest molecule 1,4-Dioxane (SMILES: C1COCCO1) in aqueous solution at standard conditions. Provide a single numerical value... | eupmc | base |
t1_1782 | task1 | 2.6812 | heptakis-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 heptakis-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_396 | task1 | 2.0607 | β-Cyclodextrin | ((4S,5S)-2-phenyl-1,3-dioxolane-4,5-diyl)dimethanol | v2 | You 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_9323 | 921 | 8827 | task1 | 5.4297 | Cucurbit[8]uril | 2,3-Dihydroxynaphthalene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_8003 | task1 | 3.0086 | p-Sulfonatocalix[5]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[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_6739 | task1 | 4.0212 | p-Sulfonatocalix[4]arene | 1,4-diaminobutane (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_6232 | 6245 | task1 | 2.3453 | 5-[4-(2-dihydroxyboryl-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt | Dopamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5-[4-(2-dihydroxyboryl-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt and the guest molecule Dopamine (SMILES: C... | eupmc | base |
t1_5944 | task1 | 1 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene | 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-trimethylbenzene and the guest molecule 4-aminobutyric acid (SMILES: C... | eupmc | base |
t1_5806 | task1 | 4.9921 | tetra-endo-methyl octa acid cavitand | (s)-(-)-perillic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetra-endo-methyl octa acid cavitand and the guest molecule (s)-(-)-perillic acid (SMILES: CC(=C)C1CCC(=CC1)C(=O)O) in aqueous solution at standard condi... | eupmc | base |
t1_2369 | task1 | 3.5465 | p-Sulfonatocalix[6]arene | Cyclopentanone | v2 | You 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_7202 | task1 | 3.2 | p-Sulfonatocalix[6]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[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_5072 | 5073 | 2945 | task1 | 3.877 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | Benzene | v2 | You 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 Benzene (SMILES: C1=CC=CC=C1) in aqueous solution at stand... | eupmc | base |
t1_8133 | 8222 | task1 | 5.3948 | Cucurbit[8]uril | 3-benzyl-1-vinyl-1H-imidazol-3-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 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_8240 | task1 | 4.6767 | β-Cyclodextrin | Phenolphthalein | v2 | You 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_6378 | task1 | 3.234 | p-sulfonatocalix[6]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[6]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_6249 | 6234 | task1 | 2.3696 | 5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt | 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 5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt and the guest molecule 1,2-Dihydr... | eupmc | base |
t1_8749 | 196 | task1 | 3.9031 | Cucurbit[8]uril | 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 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_427 | task1 | 2.4548 | β-Cyclodextrin | N-Boc-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_6969 | task1 | 7.4232 | carboxylate pillar[6]arene | hexane-1,6-diaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylate pillar[6]arene and the guest molecule hexane-1,6-diaminium chloride (SMILES: C(CCC[NH3+])CC[NH3+].[Cl-].[Cl-]) in aqueous solution at standar... | eupmc | base |
t1_5926 | 5914 | task1 | 1.8595 | syn-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 syn-Amide Naphthotube and the guest molecule Tetrahydropyran (SMILES: C1CCOCC1) in aqueous solution at standard conditions. Provide a single numerical va... | eupmc | base |
t1_2106 | task1 | 4.3201 | Dodecamethylbambus[6]uril | Tetrafluoroborate | v2 | You 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_7165 | task1 | 3.3 | p-sulfonatocalix[4]arene-carboxymethylsubsituted | 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 p-sulfonatocalix[4]arene-carboxymethylsubsituted and the guest molecule Benzyltriethylammonium (SMILES: CC[N+](CC)(CC)CC1=CC=CC=C1) in aqueous solution a... | eupmc | base |
t1_2505 | task1 | 3.5915 | Mono[6-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]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 Mono[6-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]β-Cyclodextrin and the guest molecule Sodium glycocholate (SMILES: CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C... | eupmc | base |
t1_6579 | task1 | 3.28 | hexasodium p-sulfonatocalix[6]arene | glycyl-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 hexasodium p-sulfonatocalix[6]arene and the guest molecule glycyl-L-phenylalanine (SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN) in aqueous solution at standa... | eupmc | base |
t1_8731 | task1 | 4.2304 | Cucurbit[8]uril | 3-(4-hydroxyphenyl)-2-oxopropanoic 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_8038 | task1 | 5.9899 | bis(p-sulfonatocalix[4]arenes) | N-methyl-N0-adamantane carbomethyl-4,40-bipyridinium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule bis(p-sulfonatocalix[4]arenes) and the guest molecule N-methyl-N0-adamantane carbomethyl-4,40-bipyridinium (SMILES: O=C(C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3... | eupmc | base |
t1_3310 | task1 | 1.8998 | α-Cyclodextrin | Valethamate 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 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_7837 | task1 | 8.5315 | Meta-ethylphenylcucurbit[6]urils | 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 Meta-ethylphenylcucurbit[6]urils and the guest molecule hexane-1,6-diaminium chloride (SMILES: C(CCC[NH3+])CC[NH3+].[Cl-].[Cl-]) in aqueous solution at s... | eupmc | base |
t1_8291 | 8300 | task1 | 4.9064 | Cucurbit[8]uril | biphenyl-polyethylene glycol monomethyl ether polymer | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_6957 | 6923 | 6921 | task1 | 3.154 | Molecular Tweezer-sodium diacetate | N-acetyl-L-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 diacetate and the guest molecule N-acetyl-L-arginine methyl ester hydrochloride (SMILES: CC(=O)NC(CCCN=C(N)N)C(=O)OC.Cl) in aque... | eupmc | base |
t1_1892 | task1 | 3.7097 | β-Cyclodextrin | Phenoxathiine-3-carbaldehyde | v2 | You 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_4167 | task1 | 3.63 | Cucurbit[8]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[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_6323 | 6321 | task1 | 5.7197 | Cucurbit[8]uril | Di-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_6867 | task1 | 5.6532 | p-sulfonatocalix[6]arene-(hexakis(dodecyloxy)-substituted) | 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 p-sulfonatocalix[6]arene-(hexakis(dodecyloxy)-substituted) and the guest molecule Oxaliplatin (SMILES: C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+4]... | eupmc | base |
t1_6869 | 8405 | 6959 | task1 | 4.0585 | Molecular Tweezer-sodium dimethylphosphonate | N-acetyl-L-lysine 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-acetyl-L-lysine methyl ester hydrochloride (SMILES: CC(=O)NC(CCCCN)C(=O)OC.Cl) in a... | eupmc | base |
t1_1177 | 8275 | 8277 | 8278 | 8276 | task1 | 3.3483 | p-Sulfonatocalix[4]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[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_4450 | task1 | 3.7466 | p-Sulfonatocalix[4]arene | Zinc chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_3541 | task1 | 5.5092 | Cucurbit[8]uril | L-alanyl-L-tyrosyl-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[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_731 | 8266 | 8267 | 8265 | 8268 | task1 | 6.358 | p-sulfonatocalix[8]arene | Neutral Red protonated | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[8]arene and the guest molecule Neutral Red protonated (SMILES: Cc1cc2nc3-c([nH]c2cc1N)cc(=[N+](C)C)cc3) in aqueous solution at standard ... | eupmc | base |
t1_6208 | 6169 | task1 | 2.5509 | anti-Amide Naphthotube | Diethyl ether | v2 | You 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 Diethyl ether (SMILES: CCOCC) in aqueous solution at standard conditions. Provide a single numerical value.... | eupmc | base |
t1_7421 | task1 | 2.5786 | β-Cyclodextrin | 3-phenylbutanoate | v2 | You 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_8077 | task1 | 2.8887 | permethylated β-cyclodextrin | deoxycholic 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 deoxycholic acid sodium salt (SMILES: CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]) in ... | eupmc | base |
t1_8673 | task1 | 1.3979 | tetrakis(trimethylammonium) chloride cavitand | iodomethane | v2 | You 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 iodomethane (SMILES: CI) in aqueous solution at standard conditions. Provide a singl... | eupmc | base |
t1_8025 | task1 | 6.7482 | carboxylated azocalix[4]arene | 4-demethoxydaunorubicin | v2 | You 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 4-demethoxydaunorubicin (SMILES: CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C... | eupmc | base |
t1_5021 | 1382 | task1 | 3.96 | p-Sulfonatocalix[6]arene | Berberine 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[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_8215 | 8216 | task1 | 3.6086 | β-Cyclodextrin | 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 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_5330 | task1 | 2.85 | Ethylenediaminetetraacetic acid | 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 Ethylenediaminetetraacetic acid (SMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O) and the guest molecule Lithium ion (SMILES: [Li+]) in aqueous solution a... | eupmc | base |
t1_7134 | task1 | 2.1206 | β-Cyclodextrin | 1-acetamidonaphthalene | v2 | You 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_5912 | 5925 | task1 | 2.0328 | syn-Amide Naphthotube | Tetrahydrofuran | v2 | You 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 Tetrahydrofuran (SMILES: C1CCOC1) in aqueous solution at standard conditions. Provide a single numerical val... | eupmc | base |
t1_6027 | task1 | 6.1239 | p-sulfonatocalix[4]arene-(phenyl) | 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-(phenyl) and the guest molecule Ac-AARKme3SAPY-NH2 (SMILES: OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1)O)C)NC(=O)C(NC(=O)... | eupmc | base |
t1_9144 | task1 | 2.3979 | β-Cyclodextrin | N-retinylidine-N-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 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_786 | task1 | 5.8202 | p-Sulfonatocalix[6]arene | Methylene Blue | v2 | You 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_424 | task1 | 2.4857 | β-Cyclodextrin | N-(tert-Butoxycarbonyl)-D-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_7123 | task1 | 6.1959 | carboxylate pillar[6]arene | 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 carboxylate pillar[6]arene and the guest molecule Pancuronium (SMILES: CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C) in ... | eupmc | base |
t1_3068 | task1 | 3.3222 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | Isoquinoline | v2 | You 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 Isoquinoline (SMILES: C1=CC=C2C=NC=CC2=C1) in aqueous sol... | eupmc | base |
t1_5772 | task1 | 2.2553 | p-sulfonatocalix[4]arene-(amino-substituted) | L-Lysine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-sulfonatocalix[4]arene-(amino-substituted) and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard conditions. Prov... | eupmc | base |
t1_7017 | 7020 | task1 | 2.2 | Methylcarboxylate-substituted Calix[4]arene | 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 Methylcarboxylate-substituted Calix[4]arene and the guest molecule Phenyltrimethylammonium (SMILES: C[N+](C)(C)C1=CC=CC=C1) in aqueous solution at standa... | eupmc | base |
t1_8217 | 8732 | task1 | 3.8948 | Cucurbit[8]uril | 5-Hydroxy-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_1730 | task1 | 6.29 | Cucurbit[8]uril | 1-methyl-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-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 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_6794 | task1 | 7.0934 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | etidronate | v2 | You 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 etidronate (SMILES: CC(P(=O)([O-])[O-])(P(=O)... | eupmc | base |
t1_6806 | task1 | 8.2041 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | lysophosphatidic 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 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene and the guest molecule lysophosphatidic acid (SMILES: CCCCCCCCCCCCCC... | eupmc | base |
t1_6909 | task1 | 6.3617 | Amphipilic Cholin-alkyl-subsituted Calix[4]arene | 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 Amphipilic Cholin-alkyl-subsituted Calix[4]arene and the guest molecule 8-(phenylamino)naphthalene-1-sulfonic acid (SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=... | eupmc | base |
t1_7260 | 7275 | task1 | 1.8741 | Calix[4]arene | 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Lithium ion (SMILES: [Li+]) in aqueous solution a... | eupmc | base |
t1_8499 | task1 | 5.301 | Zeolite Y15 (FAU15) | Indole | v2 | You 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 Indole (SMILES: C1=CC=C2C(=C1)C=CN2) in aqueous solution at standard conditions. Provide a single numerical va... | eupmc | base |
t1_7042 | task1 | 6.3464 | sulfonated pillar[5]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 sulfonated pillar[5]arene and the guest molecule 1,1'-(1,4-phenylene)bis(N,N,N-trimethylmethanaminium) bromide (SMILES: C[N+](Cc1ccc(cc1)C[N+](C)(C)C)(C)... | eupmc | base |
t1_6577 | task1 | 3.21 | hexasodium p-sulfonatocalix[6]arene | L-Leucylglycine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule hexasodium p-sulfonatocalix[6]arene and the guest molecule L-Leucylglycine (SMILES: CC(C[C@@H](C(=O)NCC(=O)O)N)C) in aqueous solution at standard conditi... | eupmc | base |
t1_7804 | task1 | 5.705 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | N-Methylacridinium 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 (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule N-Methylacridinium iodide (SMILES: C[N+]1=C2C=CC=CC2=C... | eupmc | base |
t1_1971 | task1 | 3 | Cucurbit[8]uril | Acetonitrile | v2 | You 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_7817 | 7816 | 7818 | task1 | 7.5987 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | Methylene Blue | v2 | You 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 Methylene Blue (SMILES: CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[... | eupmc | base |
t1_7854 | task1 | 3.301 | Dimetoxinaphtaleneglycoluril trimer | Camptothecin | v2 | You 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 Camptothecin (SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O) in aqueous solution... | eupmc | base |
t1_5543 | task1 | 3.0414 | p-Sulfonatocalix[4]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[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_3522 | 3490 | 3510 | task1 | 5.2196 | syn-Amide Naphthotube | 2-Methyl-3-phenyloxirane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule syn-Amide Naphthotube and the guest molecule 2-Methyl-3-phenyloxirane (SMILES: CC1C(O1)C2=CC=CC=C2) in aqueous solution at standard conditions. Provide a... | eupmc | base |
t1_6382 | task1 | 1.9638 | p-sulfonatocalix[6]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[6]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_8796 | task1 | 4 | Cucurbit[6]uril | 1-dodecyl-3-methylimidazol-3-ium 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_8177 | task1 | 6.3979 | Cucurbit[8]uril | 1,1'-bis(4-cyanophenyl)-[4,4'-bipyridine]-1,1'-diium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_7405 | task1 | 1.4814 | α-Cyclodextrin | Cyclobutanol | v2 | You 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_6475 | task1 | 5.415 | Calix[4]arene | 1,4-Butanediammonium | v2 | You 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 1,4-Butanediammonium (SMILES: [NH3+]CCCC[NH3+]) i... | eupmc | base |
t1_674 | task1 | 2.382 | heptakis-O-(2-hydroxypropyl)-β Cyclodextrin | Tetrachlorotetraiodofluorescein | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule heptakis-O-(2-hydroxypropyl)-β Cyclodextrin and the guest molecule Tetrachlorotetraiodofluorescein (SMILES: C1=CC(=C2C(=C1Cl)C(=O)OC23C4=C(C(=C(C(=C4Cl)C... | eupmc | base |
t1_7811 | task1 | 5.4183 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | Neutral Red protonated | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule Neutral Red protonated (SMILES: Cc1cc2nc3-c([nH]c2cc1N... | eupmc | base |
t1_2502 | task1 | 4.2279 | Mono[6-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]β-Cyclodextrin | Cholic acid, monosodium 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-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]β-Cyclodextrin and the guest molecule Cholic acid, monosodium salt (SMILES: CC(CCC(=O)[O-])C1CCC2C1(C(CC... | eupmc | base |
t1_5648 | 8242 | 6214 | 6218 | task1 | 4.4409 | β-Cyclodextrin | 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 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_451 | task1 | 2.316 | β-Cyclodextrin | (1S)-(-)-Camphanic 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_3610 | task1 | 2.9956 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | L-Ornithine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] and the guest molecule L-Ornithine (SMILES: C(CC(C(=O)O)N)CN) in aqueous solution at stand... | eupmc | base |
t1_3634 | 1285 | task1 | 4.469 | Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | Histamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] and the guest molecule Histamine (SMILES: C1=C(NC=N1)CCN) in aqueous solution at standard ... | eupmc | base |
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