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_4429 | 8440 | 8439 | task1 | 2.329 | p-Sulfonatocalix[4]arene | Potassium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_4954 | task1 | 2.7076 | Cucurbit[6]uril | 1-Hexanol | v2 | You 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_5916 | 5927 | task1 | 2.5203 | syn-Amide Naphthotube | Oxepane | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule syn-Amide Naphthotube and the guest molecule Oxepane (SMILES: C1CCCOCC1) in aqueous solution at standard conditions. Provide a single numerical value.
P... | eupmc | base |
t1_8451 | task1 | 6.3222 | Sulfonated azocalix[4]arene | IR780 | v2 | You 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 azocalix[4]arene and the guest molecule IR780 in aqueous solution at standard conditions. Provide a single numerical value.
Put your final an... | eupmc | base |
t1_4046 | task1 | 3.9847 | Cucurbit[5]uril | Lanthanum(III) nitrate 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[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_436 | task1 | 2.1523 | β-Cyclodextrin | (R)-(-)-3-Bromo-2-methyl-1-propanol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6309 | task1 | 2.7324 | p-sulfonatocalix[4]arene-(mono amidomethyl-substituted) | D/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 p-sulfonatocalix[4]arene-(mono amidomethyl-substituted) and the guest molecule D/L-Serine (SMILES: OCC(C(=O)O)N) in aqueous solution at standard conditio... | eupmc | base |
t1_7305 | task1 | 2.27 | β-Cyclodextrin | 2-Propanol | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_5640 | 5675 | task1 | 3.925 | tetra-endo-methyl octa acid cavitand | 5-hexynoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule tetra-endo-methyl octa acid cavitand and the guest molecule 5-hexynoic acid (SMILES: C#CCCCC(=O)O) in aqueous solution at standard conditions. Provide a ... | eupmc | base |
t1_5561 | 7357 | 7356 | task1 | 3.6812 | p-Sulfonatocalix[6]arene | 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 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_550 | task1 | 0.9461 | β-Cyclodextrin | (S)-(+)-Mandelic 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_7659 | task1 | 6.6335 | Dodeca(4-carboxybenzyl)bambus[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 Dodeca(4-carboxybenzyl)bambus[6]uril and the guest molecule Tetrafluoroborate (SMILES: [B-](F)(F)(F)F) in aqueous solution at standard conditions. Provid... | eupmc | base |
t1_8057 | task1 | 5.6304 | bis(p-sulfonatocalix[4]arenes) | 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 bis(p-sulfonatocalix[4]arenes) and the guest molecule methyl viologen in aqueous solution at standard conditions. Provide a single numerical value.
Put ... | eupmc | base |
t1_6645 | task1 | 3.356 | anti-Amide Naphthotube | Ethyl acetate | v2 | You 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 Ethyl acetate (SMILES: CCOC(=O)C) in aqueous solution at standard conditions. Provide a single numerical va... | eupmc | base |
t1_9185 | task1 | 2.3838 | anti amine naphthotube | Hexanoic 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 Hexanoic acid (SMILES: CCCCCC(=O)O) in aqueous solution at standard conditions. Provide a single numerical ... | eupmc | base |
t1_5882 | task1 | 3.5315 | 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid | 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 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid and the guest molecule Dopamine (SMILES: C1=CC(... | eupmc | base |
t1_9009 | task1 | 2.6702 | Zorb[4]arene | 1-pentylpyridin-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 Zorb[4]arene and the guest molecule 1-pentylpyridin-1-ium (SMILES: CCCCC[n+]1ccccc1) in aqueous solution at standard conditions. Provide a single numeric... | eupmc | base |
t1_5108 | task1 | 3.9 | 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane | Sodium cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane (SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCC2) and the guest molecule Sodium cation (SMILES: [Na+]) ... | eupmc | base |
t1_5908 | task1 | 1.4914 | syn-Amide Naphthotube | Dimethyl sulfoxide | v2 | You 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 sulfoxide (SMILES: CS(=O)C) in aqueous solution at standard conditions. Provide a single numerical ... | eupmc | base |
t1_5966 | 6007 | task1 | 1.1505 | Hexakis(2,3,6-tri-o-methyl)-alpha-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 Hexakis(2,3,6-tri-o-methyl)-alpha-cyclodextrin (SMILES: COC[C@@H]1[C@H]2[C@H]([C@H]([C@H](O1)O[C@H]3[C@H](O[C@@H]([C@@H]([C@@H]3OC)OC)O[C@H]4[C@H](O[C@@H... | eupmc | base |
t1_7172 | task1 | 4.4472 | p-Sulfonatocalix[4]arene | L-carnitine | v2 | You 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_8251 | 8252 | 1386 | 8253 | 5022 | task1 | 5.4219 | p-sulfonatocalix[8]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[8]arene and the guest molecule Berberine chloride (SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]) in aqueous soluti... | eupmc | base |
t1_8681 | task1 | 3.7657 | bisurea-receptor-NO2 | 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-NO2 and the guest molecule Tetrabutylammonium bromide (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Br-]) in aqueous solution at standard condition... | eupmc | base |
t1_6856 | task1 | 6.6304 | sulfonated pillar[7]arene | N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-diaminium iodide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule sulfonated pillar[7]arene and the guest molecule N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-diaminium iodide (SMILES: C[N+](CCCCC[N+](C)(C)C)(C)C.[I-].[I-])... | eupmc | base |
t1_9189 | task1 | 4.1206 | anti amine naphthotube | Panicillin G | v2 | You 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 Panicillin G in aqueous solution at standard conditions. Provide a single numerical value.
Put your final ... | eupmc | base |
t1_7013 | task1 | 3.7 | twisted p-Sulfonatocalix[4]arene (methylcaboxylate substituted) | Tetramethylammonium 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 twisted p-Sulfonatocalix[4]arene (methylcaboxylate substituted) and the guest molecule Tetramethylammonium chloride (SMILES: C[N+](C)(C)C.[Cl-]) in aqueo... | eupmc | base |
t1_7234 | 9130 | task1 | 3.27 | Cucurbit[6]uril | 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 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_7859 | task1 | 5.7404 | Dimetoxixylyleneglycoluril tetramer | 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 tetramer 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 ... | eupmc | base |
t1_8054 | task1 | 4.8921 | p-Sulfonatocalix[5]arene | 1-pyrenemethylaminium | v2 | You 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_5220 | task1 | 3.65 | 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol | Barium 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 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol and the guest molecule Barium cation (SMILES: [Ba+2]) in aqueous solut... | eupmc | base |
t1_6863 | 6807 | task1 | 7.2443 | p-sulfonatocalix[4]arene-(tetrakis(hexyloxy) substitued) | 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-(tetrakis(hexyloxy) substitued) and the guest molecule Lucigenin (SMILES: C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[... | eupmc | base |
t1_5651 | 5649 | task1 | 5.6046 | β-Cyclodextrin | 1-diadamantylcarboxylic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_7958 | 327 | 8747 | 186 | task1 | 3.6811 | Cucurbit[8]uril | L-Phenylalanine | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[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_5775 | task1 | 3.4624 | p-sulfonatocalix[4]arene-(carboxysulfonamide-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-(carboxysulfonamide-substituted) and the guest molecule N6-Trimethyllysine (SMILES: C[N+](C)(C)CCCCC(C(=O)O)N) in aqueous soluti... | eupmc | base |
t1_7796 | task1 | 3.7924 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | sodium 3,3'-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)dipropionate | v2 | You 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 sodium 3,3'-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[... | eupmc | base |
t1_3450 | task1 | 2.1703 | syn-Amide Naphthotube | (2R,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 syn-Amide Naphthotube and the guest molecule (2R,3S)-2,3-Dimethyloxirane (SMILES: CC1C(O1)C) in aqueous solution at standard conditions. Provide a single... | eupmc | base |
t1_6434 | task1 | 2.301 | p-sulfonatocalix[8]arene-(mono cyanomethyl-substituted) | D/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 p-sulfonatocalix[8]arene-(mono cyanomethyl-substituted) and the guest molecule D/L-Tryptophan (SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)N) in aqueous solution a... | eupmc | base |
t1_7802 | task1 | 3.9047 | (1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium | N-Methylquinolinium 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-Methylquinolinium iodide in aqueous solution at stan... | eupmc | base |
t1_3484 | 3504 | 3516 | task1 | 4.6551 | syn-Amide Naphthotube | 2-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-Phenyloxirane (SMILES: C1C(O1)C2=CC=CC=C2) in aqueous solution at standard conditions. Provide a single nu... | eupmc | base |
t1_5529 | task1 | 4.4472 | p-Sulfonatocalix[4]arene | [Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_8199 | task1 | 1.6618 | γ-Cyclodextrin | 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 γ-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_6903 | task1 | 5.4425 | Molecular Tweezer-lithium diphosphate | H-Lys-Lys-Leu-Val-Phe-Phe-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-lithium diphosphate and the guest molecule H-Lys-Lys-Leu-Val-Phe-Phe-OH (SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N... | eupmc | base |
t1_8691 | task1 | 3.4249 | bisurea-receptor-NMe2 | Tetrabutylammonium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule bisurea-receptor-NMe2 and the guest molecule Tetrabutylammonium chloride (SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]) in aqueous solution at standard conditi... | eupmc | base |
t1_6801 | task1 | 8.2304 | 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | Al(III) phthalocyanine chloride tetrasulfonic 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 Al(III) phthalocyanine chloride tetrasulfo... | eupmc | base |
t1_8803 | task1 | 3.2068 | Cucurbit[5]uril | methane | v2 | You 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_8004 | task1 | 2.8457 | p-Sulfonatocalix[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 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_5807 | task1 | 3.7931 | Octa acid cavitand | 5-Hexenoic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_6780 | task1 | 2.5353 | 4-sulfocalix[4]arene sodium salt | 2,6-Dichloropyridine | v2 | You 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_2672 | task1 | 3.4771 | Cucurbit[6]uril | 4-(Aminomethyl)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 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_7847 | task1 | 3.5441 | Dimetoxixylyleneglycoluril dimer | 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 Dimetoxixylyleneglycoluril dimer and the guest molecule Camptothecin (SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O) in aqueous solution at... | eupmc | base |
t1_7528 | task1 | 3.6072 | syn-Amide Naphthotube | Thiophene | v2 | You 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 Thiophene (SMILES: C1=CSC=C1) in aqueous solution at standard conditions. Provide a single numerical value.
... | eupmc | base |
t1_7045 | task1 | 6.4116 | sulfonated pillar[7]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[7]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_8834 | 8833 | task1 | 6.9025 | Cucurbit[6]uril | trans-4-[4-(Dimethylamino)styryl]-1-methylpyridinium 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 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_7052 | task1 | 4.9279 | sulfonated pillar[5]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 sulfonated pillar[5]arene and the guest molecule 1-Adamantylammonium chloride (SMILES: C1C2CC3CC1CC(C2)(C3)[NH3+].[Cl-]) in aqueous solution at standard ... | eupmc | base |
t1_5875 | task1 | 5.2148 | Cucurbit[8]uril | alanylmethionyltyrosine | v2 | You 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_6179 | task1 | 2.0414 | anti-Amide Naphthotube | Nitromethane | v2 | You 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 Nitromethane in aqueous solution at standard conditions. Provide a single numerical value.
Put your final ... | eupmc | base |
t1_5785 | task1 | 3.716 | p-sulfonatocalix[4]arene-(aminomethylphenyl-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-(aminomethylphenyl-substituted) and the guest molecule N6-Trimethyllysine (SMILES: C[N+](C)(C)CCCCC(C(=O)O)N) in aqueous solutio... | eupmc | base |
t1_6217 | task1 | 3.7151 | anti-Amide Naphthotube | Dimethoxymethane | v2 | You 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 Dimethoxymethane (SMILES: COCOC) in aqueous solution at standard conditions. Provide a single numerical val... | eupmc | base |
t1_8323 | task1 | 1.6021 | γ-Cyclodextrin | Pyronin Y | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule γ-Cyclodextrin (SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H... | eupmc | base |
t1_344 | task1 | 4.2553 | Methyl Cucurbit[8]uril-Viologen-Rotaxane | 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 Methyl Cucurbit[8]uril-Viologen-Rotaxane and the guest molecule L-Tryptophan (SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N) in aqueous solution at standard c... | eupmc | base |
t1_5696 | 5686 | task1 | 1.2841 | Octa acid cavitand | Sodium dicyanamide | v2 | You 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_6296 | task1 | 2.2504 | p-sulfonatocalix[4]arene-(mono-carboxymethyl-substituted) | D/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 p-sulfonatocalix[4]arene-(mono-carboxymethyl-substituted) and the guest molecule D/L-Tryptophan (SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)N) in aqueous solution... | eupmc | base |
t1_3420 | task1 | 2.6776 | syn-Amide Naphthotube | 1,2-Propylene oxide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule syn-Amide Naphthotube and the guest molecule 1,2-Propylene oxide in aqueous solution at standard conditions. Provide a single numerical value.
Put your ... | eupmc | base |
t1_5210 | task1 | 2 | 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol | 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 4,7,10,16,19,22,27,30-Octaoxa-1,13-diazabicyclo[11.11.8]dotriacontan-28-ylmethanol and the guest molecule Cesium cation (SMILES: [Cs+]) in aqueous soluti... | eupmc | base |
t1_3190 | task1 | 4.9685 | Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | 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 Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane and the guest molecule Adamantan-1-yl-trimethyl-ammonium (SMILES: C[N+](C)(C)C12... | eupmc | base |
t1_7896 | 7957 | task1 | 4.86 | Cucurbit[8]uril | Oglufanide | v2 | You 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_5750 | task1 | 3.8195 | Inverted Cucurbit[7]uril | 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 Inverted Cucurbit[7]uril and the guest molecule L-Histidine (SMILES: C1=C(NC=N1)CC(C(=O)O)N) in aqueous solution at standard conditions. Provide a single... | eupmc | base |
t1_3003 | task1 | 6.5051 | Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | 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 Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril and the guest molecule L-Tryptophan (SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N) in... | eupmc | base |
t1_2357 | task1 | 1.7419 | p-Sulfonatocalix[6]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 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_8745 | task1 | 4.4771 | Cucurbit[8]uril | 1-phenylpyrrolidine-2,5-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_5309 | task1 | 2.45 | Dicyclohexano-18-Crown-6 | Thallium 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 Thallium cation (SMILES: [Tl+]) in aqueous solution at stand... | eupmc | base |
t1_2077 | task1 | 3.2304 | Dodecakis(5‐carboxypentyl)bambus[6]uril | Tetramethylammonium bromide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Dodecakis(5‐carboxypentyl)bambus[6]uril and the guest molecule Tetramethylammonium bromide (SMILES: C[N+](C)(C)C.[Br-]) in aqueous solution at standard c... | eupmc | base |
t1_9158 | task1 | 3.6042 | syn amine naphthotube | 2-acetyloxy-2-phenylacetic acid | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule syn amine naphthotube and the guest molecule 2-acetyloxy-2-phenylacetic acid (SMILES: CC(=O)OC(C1=CC=CC=C1)C(=O)O) in aqueous solution at standard condit... | eupmc | base |
t1_8395 | task1 | 4.9777 | β-Cyclodextrin | 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 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_7121 | task1 | 6.9708 | sulfonated pillar[7]arene | Vecuronium | v2 | You 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 Vecuronium (SMILES: CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C) in aqueous ... | eupmc | base |
t1_6781 | task1 | 1.8325 | 4-sulfocalix[4]arene sodium salt | 2,6-pyridinedicarboxylic 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-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_5937 | task1 | 0 | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene | 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 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene and the guest molecule 1,2-Dihydroxybenzene (SMILES: C... | eupmc | base |
t1_6671 | task1 | 3.7067 | 4-sulfocalix[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 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_9117 | task1 | 5.5315 | Oxatub[4]arene TA4 | (cobaltocene)+ | v2 | You 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 (cobaltocene)+ in aqueous solution at standard conditions. Provide a single numerical value.
Put your final an... | eupmc | base |
t1_2726 | task1 | 9.4942 | Cucurbit[8]uril | (Ferrocen-1-yl)methyltrimethylammonium | v2 | You 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_8455 | task1 | 2.5105 | C39H41N5O2 | Zinc cation | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule C39H41N5O2 and the guest molecule Zinc cation (SMILES: [Zn+2]) in aqueous solution at standard conditions. Provide a single numerical value.
Put your fi... | eupmc | base |
t1_9184 | task1 | 2.1303 | syn amine naphthotube | Hexanoic 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 Hexanoic acid (SMILES: CCCCCC(=O)O) in aqueous solution at standard conditions. Provide a single numerical v... | eupmc | base |
t1_4454 | task1 | 3.752 | p-Sulfonatocalix[4]arene | Copper 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_8293 | task1 | 6.3222 | Monohydroxycucurbit[7]uril | 4,4'-Bipyridine dihydrochloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Monohydroxycucurbit[7]uril and the guest molecule 4,4'-Bipyridine dihydrochloride (SMILES: n1ccc(cc1)c1ccncc1.Cl.Cl) in aqueous solution at standard cond... | eupmc | base |
t1_4020 | task1 | 3.0371 | Cucurbit[5]uril | Rubidium nitrate | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[5]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C1=O... | eupmc | base |
t1_5898 | task1 | 3.8129 | 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid | L-Noradrenaline | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid and the guest molecule L-Noradrenaline (SMILES:... | eupmc | base |
t1_6953 | 6919 | 8171 | task1 | 4.0613 | Molecular Tweezer-Sodium disulfonate | 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 disulfonate and the guest molecule N-acetyl-L-arginine methyl ester hydrochloride (SMILES: CC(=O)NC(CCCN=C(N)N)C(=O)OC.Cl) in aq... | eupmc | base |
t1_7116 | task1 | 11.8014 | sodium sulfonated pillar[6]arene | Rocuronium | v2 | You 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 Rocuronium (SMILES: CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C) in aqu... | eupmc | base |
t1_5637 | task1 | 5.5119 | Octa acid cavitand | Decanoic 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_6828 | task1 | 9 | sodium sulfonated pillar[6]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 sodium sulfonated pillar[6]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_7921 | 7920 | 7922 | task1 | 7.9873 | cucurbit[7]uril-tetraethylene 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-tetraethylene glycol-berberine conjugate and the guest molecule 1-Adamantanamine (SMILES: C1C2CC3CC1CC(C2)(C3)N) in aqueous solution at s... | eupmc | base |
t1_4214 | task1 | 3.8081 | Cucurbit[6]uril | Potassium chloride | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[6]uril (SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8... | eupmc | base |
t1_5303 | task1 | 3.24 | Dicyclohexano-18-Crown-6 | 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 Dicyclohexano-18-Crown-6 (SMILES: C1CCC2C(C1)OCCOCCOC3CCCCC3OCCOCCO2) and the guest molecule Strontium cation (SMILES: [Sr+2]) in aqueous solution at sta... | eupmc | base |
t1_5889 | task1 | 5.8859 | Cucurbit[8]uril | L-Tyrosyl-L-methionyl-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[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_6768 | task1 | 2.42 | hexasodium p-sulfonatocalix[6]arene | Trimethylglycine | v2 | You 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 Trimethylglycine (SMILES: C[N+](C)(C)CC(=O)[O-]) in aqueous solution at standard conditions. P... | eupmc | base |
t1_6251 | 6236 | task1 | 2.6174 | 5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-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-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt and the guest molecule D/L-Adrena... | eupmc | base |
t1_6019 | task1 | 4.9469 | p-sulfonatocalix[4]arene-(cyanophenyl-substituted | 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-(cyanophenyl-substituted and the guest molecule Ac-AARKSAPY-NH2 (SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1cc... | eupmc | base |
t1_5707 | task1 | 5.6201 | exo-Octa Acid | 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 exo-Octa Acid and the guest molecule Adamantan-1-yl-trimethyl-ammonium (SMILES: C[N+](C)(C)C12CC3CC(C1)CC(C3)C2) in aqueous solution at standard conditio... | eupmc | base |
t1_6751 | 6774 | task1 | 3.6255 | 4-sulfocalix[4]arene sodium salt | 2-methylpyridine | v2 | You 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_7214 | 7209 | task1 | 1.5536 | p-Sulfonatocalix[4]arene | Diisopropyl 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 |
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