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_7798 | 7799 | task1 | 6.3539 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | N,N'-bis(2-dimethylammonioethyl)-Naphthalene diimide | v2 | You 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,N'-bis(2-dimethylammonioethyl)-Naphthalene diimide (... | eupmc | base |
t1_560 | 555 | task1 | 1.8022 | β-Cyclodextrin | R(-)-Mandelic acid 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_8363 | 8364 | 1735 | 8361 | 8360 | 8365 | 8362 | task1 | 2.0715 | β-Cyclodextrin | 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 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_8264 | 8260 | 8261 | 8262 | 720 | task1 | 3.5333 | p-Sulfonatocalix[4]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[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_5986 | task1 | 3.6575 | p-Sulfonatocalix[4]arene | Ac-AARKSAPY-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_4370 | task1 | 2.65 | p-Sulfonatocalix[4]arene | 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 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_5301 | task1 | 0.3997 | Dicyclohexano-18-Crown-6 | Calcium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dicyclohexano-18-Crown-6 (SMILES: C1CCC2C(C1)OCCOCCOC3CCCCC3OCCOCCO2) and the guest molecule Calcium cation (SMILES: [Ca+2]) in aqueous solution at stand... | eupmc | base |
t1_9332 | 1203 | task1 | 4.3116 | Cucurbit[8]uril | 1,3-Benzodioxol-5-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[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_7852 | task1 | 3.8692 | Dimetoxixylyleneglycoluril trimer | PBS-1086 | v2 | You 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 trimer and the guest molecule PBS-1086 (SMILES: O=C1C=C(NC(=O)c2cc3ccccc3nc2O)[C@@H]([C@H]2[C@@H]1O2)O) in aqueous solution at... | eupmc | base |
t1_7944 | 7945 | 7943 | task1 | 7.8908 | cucurbit[7]uril-hexaethylene glycol-berberine conjugate | 1-Adamantanamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule cucurbit[7]uril-hexaethylene glycol-berberine conjugate and the guest molecule 1-Adamantanamine (SMILES: C1C2CC3CC1CC(C2)(C3)N) in aqueous solution at st... | eupmc | base |
t1_8290 | task1 | 7.2041 | Monohydroxycucurbit[7]uril | 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 Monohydroxycucurbit[7]uril and the guest molecule Methyl viologen (SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]) in aqueous solution at standar... | eupmc | base |
t1_8096 | task1 | 7.9031 | cucurbit[10]uril | Tris(1,10-phenanthroline)ruthenium(2+) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_7417 | task1 | 2.4786 | β-Cyclodextrin | Heptanoate | v2 | You 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_6376 | task1 | 3.5053 | p-sulfonatocalix[6]arene-(mono carboxymethyl-substituted) | D/L-Aspartic 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 p-sulfonatocalix[6]arene-(mono carboxymethyl-substituted) and the guest molecule D/L-Aspartic acid (SMILES: [O-]C(=O)CC(C(=O)O)N) in aqueous solution at ... | eupmc | base |
t1_2477 | task1 | 3.317 | Mono(6-amino-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-amino-6-deoxy)-β-Cyclodextrin (SMILES: C([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]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([... | eupmc | base |
t1_8146 | 6861 | task1 | 6.6394 | p-sulfonatocalix[6]arene-(hexakis(dodecyloxy)-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[6]arene-(hexakis(dodecyloxy)-substituted) and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C... | eupmc | base |
t1_7002 | 7193 | task1 | 4.5999 | p-Sulfonatocalix[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 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_6259 | task1 | 2.1614 | 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene | 2-phenylethylamine hydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene and the guest molecule 2-phenylethylamine hydrochloride (SMILES: C1=CC=C(... | eupmc | base |
t1_221 | 8750 | 7916 | task1 | 4.4507 | Cucurbit[8]uril | Phenyl-β-D-galactopyranoside | v2 | You 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_7898 | 7895 | 571 | 929 | task1 | 5.1988 | Cucurbit[8]uril | Trp-Gly-Gly | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[8]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O... | eupmc | base |
t1_6112 | task1 | 6.301 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | Pyridoxal-5’-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 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene and the guest molecule Pyridoxal-5’-phosphate (SMILES: O=Cc1c(COP(=O... | eupmc | base |
t1_6290 | task1 | 2.7007 | p-Sulfonatocalix[4]arene | D/L-histidine | v2 | You 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_5964 | 5995 | task1 | 1.8588 | tetra-endo-methyl octa acid cavitand | 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 tetra-endo-methyl octa acid cavitand and the guest molecule Sodium perchlorate (SMILES: [O-]Cl(=O)(=O)=O.[Na+]) in aqueous solution at standard condition... | eupmc | base |
t1_7448 | task1 | 4.3365 | syn-Amide Naphthotube | 2-methyl-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 2-methyl-1,3-dioxolane (SMILES: CC1OCCO1) in aqueous solution at standard conditions. Provide a single numer... | eupmc | base |
t1_7423 | task1 | 1.0755 | β-Cyclodextrin | 3-methylphenylacetate | v2 | You 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_6881 | 6955 | 6873 | task1 | 3.2575 | Molecular Tweezer-sodium diacetate | 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 diacetate and the guest molecule N-acetyl-L-lysine methyl ester hydrochloride (SMILES: CC(=O)NC(CCCCN)C(=O)OC.Cl) in aqueous sol... | eupmc | base |
t1_1082 | 6714 | 6721 | 6719 | task1 | 3.7298 | β-Cyclodextrin | 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_5297 | task1 | 1.2 | Dicyclohexano-18-Crown-6 | Cesium 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 Dicyclohexano-18-Crown-6 (SMILES: C1CCC2C(C1)OCCOCCOC3CCCCC3OCCOCCO2) and the guest molecule Cesium cation (SMILES: [Cs+]) in aqueous solution at standar... | eupmc | base |
t1_8353 | 8352 | task1 | 8.8678 | Cucurbit[8]uril | 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 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_6792 | task1 | 7.8195 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | clodronate | v2 | You 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 clodronate (SMILES: ClC(P(=O)([O-])[O-])(P(=O... | eupmc | base |
t1_6693 | 7459 | 982 | task1 | 2.9714 | p-Sulfonatocalix[4]arene | 2,3-Diazabicyclo(2.2.2)oct-2-ene | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule p-Sulfonatocalix[4]arene (SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O) and t... | eupmc | base |
t1_6669 | task1 | 7.1761 | 4-sulfocalix[4]arene sodium salt | N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane | v2 | You 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_7978 | 7976 | 7985 | 7979 | 7977 | 7986 | 7974 | 7975 | 7984 | 7987 | task1 | 5.611 | α-Cyclodextrin | (-)-camphor | v2 | You 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_2404 | task1 | 2.7348 | Octa acid cavitand | cyclopentanecarboxylic 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_6445 | task1 | 2.9096 | p-sulfonatocalix[8]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[8]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_5897 | 5899 | 5902 | 8000 | task1 | 3.2698 | p-Sulfonatocalix[4]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[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_8417 | 8418 | task1 | 2.5911 | Molecular Tweezer-sodium dimethylphosphonate | 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 Molecular Tweezer-sodium dimethylphosphonate and the guest molecule D/L-Adrenaline (SMILES: CNCC(C1=CC(=C(C=C1)O)O)O) in aqueous solution at standard con... | eupmc | base |
t1_677 | 8209 | task1 | 2.404 | heptakis-O-(2-hydroxypropyl)-β Cyclodextrin | Erythrosin 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 heptakis-O-(2-hydroxypropyl)-β Cyclodextrin and the guest molecule Erythrosin B (SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)[O-])I)I... | eupmc | base |
t1_7795 | task1 | 5.4487 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | 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 (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium and the guest molecule Methyl viologen (SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C... | eupmc | base |
t1_7137 | task1 | 5.0294 | β-Cyclodextrin | 1-Adamantane acetate potassium salt | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule β-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_6951 | 6871 | 6879 | 8170 | task1 | 4.6769 | Molecular Tweezer-Sodium disulfonate | 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 disulfonate and the guest molecule N-acetyl-L-lysine methyl ester hydrochloride (SMILES: CC(=O)NC(CCCCN)C(=O)OC.Cl) in aqueous s... | eupmc | base |
t1_6538 | task1 | 4.4771 | p-Sulfonatocalix[4]arene | Lysyllysyllysine | v2 | You 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_6297 | task1 | 3.4551 | p-sulfonatocalix[4]arene-(mono-carboxymethyl-substituted) | D/L-Aspartic 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 p-sulfonatocalix[4]arene-(mono-carboxymethyl-substituted) and the guest molecule D/L-Aspartic acid (SMILES: [O-]C(=O)CC(C(=O)O)N) in aqueous solution at ... | eupmc | base |
t1_7046 | task1 | 5.3096 | propyl sulfonated pillar[5]arene | Methyl viologen | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule propyl sulfonated pillar[5]arene and the guest molecule Methyl viologen (SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]) in aqueous solution at s... | eupmc | base |
t1_7215 | 7210 | task1 | 1.5232 | p-Sulfonatocalix[4]arene | Diethyl methylphosphonate | v2 | You 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_6418 | task1 | 1.2 | 2-[13,29,32-Tris(carboxymethyl)-8,15,27,34-tetraoxo-2,21-dioxa-7,10,13,16,26,29,32,35-octazapentacyclo[34.2.2.23,6.217,20.222,25]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaen-10-yl]acetic acid | 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 2-[13,29,32-Tris(carboxymethyl)-8,15,27,34-tetraoxo-2,21-dioxa-7,10,13,16,26,29,32,35-octazapentacyclo[34.2.2.23,6.217,20.222,25]hexatetraconta-1(38),3(4... | eupmc | base |
t1_6788 | task1 | 2.1523 | p-Sulfonatothiacalix[4]arene | 2-Chloropyridine | v2 | You 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-Chloropyridine (SMILES: C1=CC=NC(=C1)Cl) in aqueous solution at standard conditions. Provide a sing... | eupmc | base |
t1_5026 | task1 | 2 | 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane | 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 4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane (SMILES: C1COCCN2CCOCCN1CCOCCOCC2) and the guest molecule Potassium cation (SMILES: [K+]) in aqueous s... | eupmc | base |
t1_8403 | task1 | 3.7404 | Molecular Tweezer-sodium dimethylphosphonate | (S)-Lysinyl-(S)-threoninyl-(S)-threoninyl-(S)-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 Molecular Tweezer-sodium dimethylphosphonate and the guest molecule (S)-Lysinyl-(S)-threoninyl-(S)-threoninyl-(S)-lysine (SMILES: NCCCC[C@@H](C(=O)N[C@H]... | eupmc | base |
t1_5786 | task1 | 2.301 | p-sulfonatocalix[4]arene-(aminomethylphenyl-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-(aminomethylphenyl-substituted) and the guest molecule L-Lysine (SMILES: C(CCN)CC(C(=O)O)N) in aqueous solution at standard cond... | eupmc | base |
t1_7402 | task1 | 3.389 | α-Cyclodextrin | Octanoate | v2 | You 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_6314 | 6316 | 6320 | 6318 | task1 | 4.2517 | Cucurbit[8]uril | Mono-Trp Gly6 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_8501 | task1 | 4.2529 | Zeolite Y2.55 (FAU) | Histamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Zeolite Y2.55 (FAU) and the guest molecule Histamine (SMILES: C1=C(NC=N1)CCN) in aqueous solution at standard conditions. Provide a single numerical valu... | eupmc | base |
t1_8571 | 8572 | 8570 | 9222 | 9223 | 9221 | task1 | 5.0338 | β-Cyclodextrin | pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-diol | v2 | You 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_4936 | task1 | 5 | p-Sulfonatocalix[6]arene | N-methyl-N-(4-(2-(1-methylpyridin-4(1H)-ylidene)ethylidene)cyclohexa-2,5-dien-1-ylidene)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 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_1069 | 8325 | task1 | 3.0652 | heptakis-O-(2-hydroxypropyl)-β Cyclodextrin | Neutral red 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 heptakis-O-(2-hydroxypropyl)-β Cyclodextrin and the guest molecule Neutral red hydrochloride (SMILES: CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N.Cl) in aqueo... | eupmc | base |
t1_5665 | 5660 | task1 | 5.0547 | β-Cyclodextrin | 4-aminodiamantane | v2 | You 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_6499 | task1 | 6.48 | 5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene | Lucigenin | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+]... | eupmc | base |
t1_5900 | task1 | 0.9024 | 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid | D-Glucosamine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid and the guest molecule D-Glucosamine (SMILES: C... | eupmc | base |
t1_8769 | task1 | 10.7709 | Cucurbit[8]uril | 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione | v2 | You 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_9078 | task1 | 8.3802 | syn oxatube | D14D2+ | v2 | You 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 D14D2+ (SMILES: C(CCCCCC[N+]12CCN(CC1)CC2)CCCCCCC[N+]12CCN(CC1)CC2) in aqueous solution at standard conditions. Provid... | eupmc | base |
t1_8036 | task1 | 6.5551 | homoditopic doubly 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 homoditopic doubly 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-].[... | eupmc | base |
t1_7035 | task1 | 11.0792 | sodium sulfonated pillar[6]arene | N1,N1,N1,N6,N6,N6-hexamethylhexane-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 sodium sulfonated pillar[6]arene and the guest molecule N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium chloride (SMILES: C[N+](CCCCCC[N+](C)(C)C)(C)C.[... | eupmc | base |
t1_5951 | task1 | 2.2068 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene | 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-trimethylbenzene and the guest molecule Dopamine hydrochloride (SMILES... | eupmc | base |
t1_7431 | task1 | 1.1461 | β-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 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_6306 | task1 | 2.6928 | p-sulfonatocalix[4]arene-(mono amidomethyl-substituted) | 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-(mono amidomethyl-substituted) and the guest molecule D/L-phenylalanine (SMILES: NC(C(=O)O)Cc1ccccc1) in aqueous solution at sta... | eupmc | base |
t1_4315 | 4307 | task1 | 4 | 15-crown-5 | Lithium 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 15-crown-5 (SMILES: C1COCCOCCOCCOCCO1) and the guest molecule Lithium perchlorate (SMILES: [Li+].[O-]Cl(=O)(=O)=O) in aqueous solution at standard condit... | eupmc | base |
t1_6893 | 6963 | task1 | 3.0613 | Molecular Tweezer-sodium dimethylphosphonate | H-Lys-Ala-Ala-OH | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Molecular Tweezer-sodium dimethylphosphonate and the guest molecule H-Lys-Ala-Ala-OH (SMILES: CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCCCN)N) in aqueous solution at... | eupmc | base |
t1_8758 | 227 | 312 | task1 | 4.7101 | Cucurbit[8]uril | 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 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_6407 | task1 | 3.476 | p-sulfonatocalix[8]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[8]arene and the guest molecule D/L-phenylalanine (SMILES: NC(C(=O)O)Cc1ccccc1) in aqueous solution at standard conditions. Provide a sin... | eupmc | base |
t1_2954 | task1 | 4.9031 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | p-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 p-Phenylenediamine (SMILES: C1=CC(=CC=C1N)N) in aqueous so... | eupmc | base |
t1_7281 | 7270 | task1 | 3.4616 | Calix[4]arene | 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 Calix[4]arene (SMILES: C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5) and the guest molecule Strontium cation (SMILES: [Sr+2]) in aqueous solu... | eupmc | base |
t1_6849 | task1 | 5.5224 | propyl sulfonated pillar[5]arene | N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-diaminium iodide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule propyl sulfonated pillar[5]arene and the guest molecule N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-diaminium iodide (SMILES: C[N+](CCCCC[N+](C)(C)C)(C)C.[I-... | eupmc | base |
t1_7112 | task1 | 6.2989 | carboxylate pillar[6]arene | Cadaverine (fully protonated form) | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylate pillar[6]arene and the guest molecule Cadaverine (fully protonated form) (SMILES: [NH3+]CCCCC[NH3+]) in aqueous solution at standard conditio... | eupmc | base |
t1_8805 | task1 | 2.3139 | Cucurbit[5]uril | Ethene | v2 | You 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_8666 | task1 | 2.4624 | tetrakis(trimethylammonium) chloride cavitand | Cesium chloride, Caesium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetrakis(trimethylammonium) chloride cavitand and the guest molecule Cesium chloride, Caesium chloride (SMILES: [Cl-].[Cs+]) in aqueous solution at stand... | eupmc | base |
t1_7894 | 7956 | task1 | 5.1662 | Cucurbit[8]uril | L-Tryptophyl-L-proline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_8760 | 7891 | 7953 | task1 | 5.9685 | Cucurbit[8]uril | L-Tryptophanamide | v2 | You 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_9050 | task1 | 6.1875 | Oxatub[4]arene TA4 | N-(4-iodobenzyl)-1-(4-iodophenyl)-N,N-dimethylmethanaminium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Oxatub[4]arene TA4 and the guest molecule N-(4-iodobenzyl)-1-(4-iodophenyl)-N,N-dimethylmethanaminium (SMILES: Ic1ccc(cc1)C[N+](Cc1ccc(cc1)I)(C)C) in aqu... | eupmc | base |
t1_7038 | task1 | 4.143 | sulfonated pillar[5]arene | 1,4-phenylenedimethanaminium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sulfonated pillar[5]arene and the guest molecule 1,4-phenylenedimethanaminium chloride (SMILES: [NH3+]Cc1ccc(cc1)C[NH3+].[Cl-].[Cl-]) in aqueous solution... | eupmc | base |
t1_7053 | task1 | 7.3243 | carboxylate pillar[6]arene | 1-Adamantylammonium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule carboxylate pillar[6]arene and the guest molecule 1-Adamantylammonium chloride (SMILES: C1C2CC3CC1CC(C2)(C3)[NH3+].[Cl-]) in aqueous solution at standard... | eupmc | base |
t1_6011 | 2407 | task1 | 4.8613 | Octa acid cavitand | Cycloheptanecarboxylic 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_6642 | 6641 | task1 | 4.2894 | p-Sulfonatocalix[4]arene | Safranine T | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6138 | 6129 | task1 | 3.5563 | Positand 1 | Sodium perrhenate | v2 | You 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 perrhenate (SMILES: [O-][Re](=O)(=O)=O.[Na+]) in aqueous solution at standard conditions. Provide a single numer... | eupmc | base |
t1_7129 | task1 | 5.1818 | carboxylate 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 carboxylate 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(CC... | eupmc | base |
t1_2386 | task1 | 4.2989 | Octa acid cavitand | 4-Methylbenzoic 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_1863 | task1 | 5.6532 | Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) | Pancuronium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) and the guest molecule Pancuronium (SMILE... | eupmc | base |
t1_9230 | 8603 | 8536 | 9228 | 9231 | 8602 | 8604 | task1 | 6.885 | Cucurbit[8]uril | pentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-4-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[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_4185 | task1 | 3.76 | Cucurbit[8]uril | Lanthanum chloride heptahydrate | v2 | You 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_7416 | task1 | 3.3758 | α-Cyclodextrin | 1-Octylammonium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_1719 | task1 | 8.3617 | Cucurbit[8]uril | Eucalyptol | v2 | You 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_5811 | task1 | 3.3674 | Octa acid cavitand | 2-methyl-4-pentenoic 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_7503 | task1 | 5.1271 | dodeca(PEG)bambus[6]uril | 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 dodeca(PEG)bambus[6]uril and the guest molecule Sodium bromide (SMILES: [Na+].[Br-]) in aqueous solution at standard conditions. Provide a single numeric... | eupmc | base |
t1_1405 | 9348 | 8762 | task1 | 3.4403 | Cucurbit[8]uril | 2-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_5873 | task1 | 6.143 | Cucurbit[8]uril | methionylleucylalanine | v2 | You 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_6681 | task1 | 2.7945 | p-Sulfonatothiacalix[4]arene sodium salt | 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 p-Sulfonatothiacalix[4]arene sodium salt and the guest molecule Procaine hydrochloride (SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl) in aqueous solution at ... | eupmc | base |
t1_4049 | task1 | 3.4743 | Cucurbit[5]uril | Iron(III) nitrate nonahydrate | v2 | You 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_6687 | 6686 | task1 | 4.8802 | p-Sulfonatocalix[4]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[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_8754 | task1 | 3.3424 | Cucurbit[8]uril | quinoline | v2 | You 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_7109 | task1 | 5.6385 | carboxylate pillar[6]arene | cyclohexanaminium 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 cyclohexanaminium chloride (SMILES: [NH3+]C1CCCCC1.[Cl-]) in aqueous solution at standard conditions. P... | eupmc | base |
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