id stringlengths 15 190 | task stringclasses 1
value | answer stringclasses 4
values | correct_molecule stringlengths 5 149 | options listlengths 4 4 | options_logka listlengths 4 4 | host_name stringclasses 131
values | version stringclasses 1
value | question stringlengths 433 1.5k | source stringclasses 2
values | prompt_strategy stringclasses 1
value |
|---|---|---|---|---|---|---|---|---|---|---|
t2_Cucurbit[7]uril_136 | task2 | B | 6-Methoxy-1-methylquinolinium | [
"Phosphoramidon",
"6-Methoxy-1-methylquinolinium",
"Glycyl-dl-Tryptophan",
"1-Methyl-4-(pyridin-4-yl)pyridinium"
] | [
3.2826,
6.2996,
2.4472,
6.0792
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Phosphoramidon (SMILES: CC1C(C(C(C(O1)O... | cb7_supplement | base |
t2_Cucurbit[7]uril_137 | task2 | A | (Trimethylamino)methyl)ferrocene | [
"(Trimethylamino)methyl)ferrocene",
"6-chloro-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole",
"(2S)-2-((2S)-2-((2S)-2-(2-((3R)-2-amino-3-hydroxybutanamido)acetamido)propanamido)-3-phenylpropanamido)-4-methylpentanamide",
"6-Phenylamino-naphthalene-2-sulfonic acid anion"
] | [
12.6075,
6.7993,
3.7475,
2.7782
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. (Trimethylamino)methyl)ferrocene (SMILE... | cb7_supplement | base |
t2_Cucurbit[7]uril_138 | task2 | B | 1,1'-bis(3-aminopropyl)-4,4'-bipyridinium | [
"Tyrosyl-Glycine",
"1,1'-bis(3-aminopropyl)-4,4'-bipyridinium",
"2NpCH2ImidMe",
"Tetramethyl benzobis (imidazolium)"
] | [
6.5563,
7.0792,
5.4771,
3.8195
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Tyrosyl-Glycine (SMILES: C1=CC(=CC=C1CC... | cb7_supplement | base |
t2_Cucurbit[7]uril_139 | task2 | D | 2,3-Diazabicyclo(2.2.2)oct-2-ene | [
"7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione",
"Rubidium chloride",
"Thr-Gly-D-Ala-Phe-Met-NH2",
"2,3-Diazabicyclo(2.2.2)oct-2-ene"
] | [
3.9685,
3.425,
4.6184,
7.1271
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 7,8-dimethyl-1H-benzo[g]pteridine-2,4-d... | cb7_supplement | base |
t2_Cucurbit[7]uril_140 | task2 | B | 1-Adamantanol | [
"1-methyl-3-octylimidazol-1-ium chloride",
"1-Adamantanol",
"Magnesium chloride",
"Cholic acid"
] | [
6.9494,
10.3944,
3.24,
3
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 1-methyl-3-octylimidazol-1-ium chloride... | cb7_supplement | base |
t2_Cucurbit[7]uril_141 | task2 | A | 2,2,6-trimethylcyclohexan-1-one | [
"2,2,6-trimethylcyclohexan-1-one",
"N-(furan-2-ylmethyl)propan-1-amine",
"Acridine Yellow G",
"Gly-tyr-gly"
] | [
6.9489,
5.3617,
4.4364,
3.4314
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 2,2,6-trimethylcyclohexan-1-one (SMILES... | cb7_supplement | base |
t2_Cucurbit[7]uril_142 | task2 | D | Proflavine | [
"Tryptophyl-Glycine",
"Lithium ion",
"[Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium",
"Proflavine"
] | [
5.7482,
1.415,
7.0414,
7.301
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Tryptophyl-Glycine (SMILES: C1=CC=C2C(=... | cb7_supplement | base |
t2_Cucurbit[7]uril_143 | task2 | B | bis(Trimethylamminomethyl)ferrocene | [
"Histamine",
"bis(Trimethylamminomethyl)ferrocene",
"[Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium",
"Sodium chloride"
] | [
4.5051,
15.5002,
7.0414,
3.4099
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Histamine (SMILES: C1=C(NC=N1)CCN).
B. ... | cb7_supplement | base |
t2_Cucurbit[7]uril_144 | task2 | A | 1-methyl-1'-(3-aminiopropyl)-4,4'-bipyridinium | [
"1-methyl-1'-(3-aminiopropyl)-4,4'-bipyridinium",
"1-(3-aminopropyl)-4-4'-bipyridinium",
"1-Phenyl-2-butanone",
"1,1'-(3-(methoxycarbonyl)pentane-1,5-diyl)bis(pyridin-1-ium)"
] | [
7.1461,
6.6335,
3.6628,
0
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 1-methyl-1'-(3-aminiopropyl)-4,4'-bipyr... | cb7_supplement | base |
t2_Cucurbit[7]uril_145 | task2 | B | N-((5-bromofuran-2-yl)methyl)prop-2-en-1-amine | [
"Cesium cation",
"N-((5-bromofuran-2-yl)methyl)prop-2-en-1-amine",
"Magnesium chloride",
"Rhodamine 6G"
] | [
2.8388,
6,
3.24,
4.699
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Cesium cation (SMILES: [Cs+]).
B. N-((5... | cb7_supplement | base |
t2_Cucurbit[7]uril_146 | task2 | B | 1-hexyl-3-methylimidazol-3-ium;chloride | [
"Dopamine",
"1-hexyl-3-methylimidazol-3-ium;chloride",
"6-chloro-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole",
"1H-Imidazolium, 3-butyl-1-methyl-, bromide"
] | [
5.6684,
7.301,
6.7993,
6.7993
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Dopamine (SMILES: C1=CC(=C(C=C1CCN)O)O)... | cb7_supplement | base |
t2_Cucurbit[7]uril_147 | task2 | A | bis(dimethylpyridinium)diarylethene (open form) | [
"bis(dimethylpyridinium)diarylethene (open form)",
"1-hexyl-3-methylimidazol-3-ium;bromide",
"(R)-1-(2-naphthyl)ethylammonium",
"5-Bromo-2-adamantanone"
] | [
8.8299,
7.2788,
7.0253,
8.4857
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. bis(dimethylpyridinium)diarylethene (op... | cb7_supplement | base |
t2_Cucurbit[7]uril_148 | task2 | A | N1,N1'-(hexane-1,6-diyl)bis(ethane-1,2-diaminium) | [
"N1,N1'-(hexane-1,6-diyl)bis(ethane-1,2-diaminium)",
"beta-Estradiol",
"TMPyP4",
"D/L-lysine"
] | [
11.2304,
6.2504,
4.9138,
2.9395
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. N1,N1'-(hexane-1,6-diyl)bis(ethane-1,2-... | cb7_supplement | base |
t2_Cucurbit[7]uril_149 | task2 | D | (E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide | [
"2-Adamantylamine hydrochloride",
"(R)-1-(2-naphthyl)ethylammonium",
"Oxaliplatin",
"(E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide"
] | [
14,
7.0253,
5.3617,
14.8899
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 2-Adamantylamine hydrochloride (SMILES:... | cb7_supplement | base |
t2_Cucurbit[7]uril_150 | task2 | D | ((S)-2-amino-3-(4-(aminomethyl)phenyl)propanoyl)-L-methionine | [
"6-Phenylamino-naphthalene-2-sulfonic acid anion",
"Ytterbium(III) chloride",
"Rubidium cation",
"((S)-2-amino-3-(4-(aminomethyl)phenyl)propanoyl)-L-methionine"
] | [
2.7782,
4.42,
2.7634,
8.7243
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 6-Phenylamino-naphthalene-2-sulfonic ac... | cb7_supplement | base |
t2_Cucurbit[7]uril_151 | task2 | D | [Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium | [
"Rubidium chloride",
"Tryptophyl-Glycine",
"Diquat",
"[Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium"
] | [
3.425,
5.7482,
2.5378,
7.0414
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Rubidium chloride (SMILES: [Cl-].[Rb+])... | cb7_supplement | base |
t2_Cucurbit[7]uril_152 | task2 | B | Bicyclo[2.2.2]octane-1,4-diyldimethanol | [
"6-chloro-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole",
"Bicyclo[2.2.2]octane-1,4-diyldimethanol",
"1-(hydroxymethyl)-ferrocene",
"Ferrocene"
] | [
6.7993,
9.7853,
9.4238,
6
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 6-chloro-1,2,3,6,7,7a-hexahydro-3a,6-ep... | cb7_supplement | base |
t2_Cucurbit[7]uril_153 | task2 | C | 1-methyl-3-octylimidazol-1-ium chloride | [
"Ethanol",
"Potassium chloride",
"1-methyl-3-octylimidazol-1-ium chloride",
"Oxaliplatin"
] | [
2.49,
3.375,
6.9494,
5.3617
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Ethanol (SMILES: CCO).
B. Potassium chl... | cb7_supplement | base |
t2_Cucurbit[7]uril_154 | task2 | B | tBu Phe | [
"Zinc chloride",
"tBu Phe",
"Rhodamine methylester chloride",
"Lithium ion"
] | [
3.4,
6.6021,
3,
1.415
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Zinc chloride (SMILES: Cl[Zn]Cl).
B. tB... | cb7_supplement | base |
t2_Cucurbit[7]uril_155 | task2 | D | AM Phe-Gly-Gly | [
"1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium",
"1-hexyl-3-methylimidazol-3-ium;chloride",
"Sodium chloride",
"AM Phe-Gly-Gly"
] | [
5.2742,
7.301,
3.4099,
9.0212
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 1-methyl-3-[[4-[4-[(3-methylimidazol-3-... | cb7_supplement | base |
t2_Cucurbit[7]uril_156 | task2 | C | bicyclo[2.2.1]heptan-2-one | [
"tBu Phe",
"Glycyl-phenylalanine",
"bicyclo[2.2.1]heptan-2-one",
"(Z)‐4‐(4‐(2‐(3′,5′‐bis(trifluoromethyl)‐[1,1′‐biphenyl]‐4‐yl)‐1‐cyanovinyl)phenyl)‐1‐methylpyridin‐1‐ium chloride"
] | [
6.6021,
3.1139,
8.1825,
6.0969
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. tBu Phe (SMILES: CC(C)(C)C1=CC=C(C=C1)C... | cb7_supplement | base |
t2_Cucurbit[7]uril_157 | task2 | B | ((S)-2-amino-3-(4-(aminomethyl)phenyl)propanoyl)-L-methionine | [
"1-methyl-1'-(3-aminiopropyl)-4,4'-bipyridinium",
"((S)-2-amino-3-(4-(aminomethyl)phenyl)propanoyl)-L-methionine",
"Trp-met-gly",
"1-hexyl-3-methylimidazol-3-ium;chloride"
] | [
7.1461,
8.7243,
5.3617,
7.301
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 1-methyl-1'-(3-aminiopropyl)-4,4'-bipyr... | cb7_supplement | base |
t2_Cucurbit[7]uril_158 | task2 | C | tBu Phe | [
"7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione",
"Albendazole",
"tBu Phe",
"Recombinant insulin human"
] | [
3.9685,
4.8129,
6.6021,
6.1761
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 7,8-dimethyl-1H-benzo[g]pteridine-2,4-d... | cb7_supplement | base |
t2_Cucurbit[7]uril_159 | task2 | D | N-(furan-2-ylmethyl)prop-2-en-1-amine | [
"Copper chloride",
"Aluminum cation",
"Thiazole orange",
"N-(furan-2-ylmethyl)prop-2-en-1-amine"
] | [
3.75,
4.3911,
5.4472,
6.4771
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Copper chloride (SMILES: Cl[Cu]Cl).
B. ... | cb7_supplement | base |
t2_Cucurbit[7]uril_160 | task2 | C | Cyclohexylmethanaminium | [
"1H-Imidazolium, 3-butyl-1-methyl-, bromide",
"N-((5-bromofuran-2-yl)methyl)prop-2-en-1-amine",
"Cyclohexylmethanaminium",
"Rhodamine 6G"
] | [
6.7993,
6,
11.1139,
4.699
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 1H-Imidazolium, 3-butyl-1-methyl-,... | cb7_supplement | base |
t2_Cucurbit[7]uril_161 | task2 | D | Phenylalanylglycine | [
"Progesterone",
"Potassium chloride",
"Thr-Gly-Gly-Phe-Met-NH2",
"Phenylalanylglycine"
] | [
4.7701,
3.375,
4.3495,
7.4771
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Progesterone (SMILES: CC(=O)C1CCC2C1(CC... | cb7_supplement | base |
t2_Cucurbit[7]uril_162 | task2 | C | 2-Adamantylamine hydrochloride | [
"styrylcoumarin",
"Pyrrole",
"2-Adamantylamine hydrochloride",
"Magnesium chloride"
] | [
10.0792,
3.2304,
14,
3.24
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. styrylcoumarin (SMILES: CCN(c1ccc2c(c1)... | cb7_supplement | base |
t2_Cucurbit[7]uril_163 | task2 | A | Bicyclo[2.2.2]octane-1,4-diyldimethanol | [
"Bicyclo[2.2.2]octane-1,4-diyldimethanol",
"butane-1,4-diamine;dihydrochloride",
"Proflavine",
"Eucalyptol"
] | [
9.7853,
5.8976,
7.301,
5.9294
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Bicyclo[2.2.2]octane-1,4-diyldimethanol... | cb7_supplement | base |
t2_Cucurbit[7]uril_164 | task2 | A | bis(dimethylpyridinium)diarylethene (open form) | [
"bis(dimethylpyridinium)diarylethene (open form)",
"pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-diol",
"Glycyl-dl-Tryptophan",
"Phenylalanylglycine"
] | [
8.8299,
7.1335,
2.4472,
7.4771
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. bis(dimethylpyridinium)diarylethene (op... | cb7_supplement | base |
t2_Cucurbit[7]uril_165 | task2 | D | N-((5-bromofuran-2-yl)methyl)prop-2-en-1-amine | [
"(2S)-2-((2S)-2-((2S)-2-(2-((3R)-2-amino-3-hydroxybutanamido)acetamido)propanamido)-3-phenylpropanamido)-4-methylpentanamide",
"Aluminum trichloride",
"Silver chloride",
"N-((5-bromofuran-2-yl)methyl)prop-2-en-1-amine"
] | [
3.7475,
2.9004,
3.54,
6
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. (2S)-2-((2S)-2-((2S)-2-(2-((3R)-2-amino... | cb7_supplement | base |
t2_Cucurbit[7]uril_166 | task2 | A | (E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide | [
"(E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide",
"Phe-Gly-Gly",
"1-Adamantylammonium chloride",
"Gly-AM Phe-Gly"
] | [
14.8899,
6.4782,
11.0414,
6.2923
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. (E)-4-(2-(7-(diethylamino)-2-oxo-2H-chr... | cb7_supplement | base |
t2_Cucurbit[7]uril_167 | task2 | B | 2-Adamantanone | [
"Strontium cation",
"2-Adamantanone",
"2,7-bis(2-(trimethyl-azaneyl)ethyl)pyrene-1,3,6,8(2H,7H)-tetraone",
"Coptisine"
] | [
3.6435,
10.5911,
4.8681,
8.699
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Strontium cation (SMILES: [Sr+2]).
B. 2... | cb7_supplement | base |
t2_Cucurbit[7]uril_168 | task2 | B | Bicyclo[2.2.2]octane-1,4-diyldimethanol | [
"Oxazine 1",
"Bicyclo[2.2.2]octane-1,4-diyldimethanol",
"Dehydrocorydaline",
"1-(3-aminopropyl)-4-4'-bipyridinium"
] | [
6.2788,
9.7853,
3.3743,
6.6335
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Oxazine 1 (SMILES: CCN(CC)C1=CC2=C(C=C1... | cb7_supplement | base |
t2_Cucurbit[7]uril_169 | task2 | D | 1-butyl-3-methylimidazolium hexafluorophosphate | [
"Cesium chloride, Caesium chloride",
"Zinc cation",
"(Z)‐4‐(4‐(2‐(3′,5′‐bis(trifluoromethyl)‐[1,1′‐biphenyl]‐4‐yl)‐1‐cyanovinyl)phenyl)‐1‐methylpyridin‐1‐ium chloride",
"1-butyl-3-methylimidazolium hexafluorophosphate"
] | [
3.505,
2.3424,
6.0969,
6.8808
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Cesium chloride, Caesium chloride (SMIL... | cb7_supplement | base |
t2_Cucurbit[7]uril_170 | task2 | D | styrylcoumarin | [
"Pinacolone",
"((3R)-2-amino-3-hydroxybutanoyl)glycyl-L-alanyl-L-phenylalanyl-L-leucine",
"Calcium chloride",
"styrylcoumarin"
] | [
3.8287,
3.4587,
4.1295,
10.0792
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Pinacolone (SMILES: CC(=O)C(C)(C)C).
B.... | cb7_supplement | base |
t2_Cucurbit[7]uril_171 | task2 | B | 1-hexyl-3-methylimidazol-3-ium;bromide | [
"Dopamine hydrochloride",
"1-hexyl-3-methylimidazol-3-ium;bromide",
"Gly-AM Phe-Gly",
"N-((5-chlorofuran-2-yl)methyl)prop-2-en-1-amine"
] | [
5,
7.2788,
6.2923,
5.6628
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Dopamine hydrochloride (SMILES: C1=CC(=... | cb7_supplement | base |
t2_Cucurbit[7]uril_172 | task2 | B | Pibenzimol HCl | [
"(+)-fenchone",
"Pibenzimol HCl",
"1,1'-bis(3-aminopropyl)-4,4'-bipyridinium",
"cyanine dye LDP"
] | [
7.4432,
9.1614,
7.0792,
4.7987
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. (+)-fenchone (SMILES: CC1(C2CCC(C2)(C1=... | cb7_supplement | base |
t2_Cucurbit[7]uril_173 | task2 | A | pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-diol | [
"pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-diol",
"Dopamine hydrochloride",
"Glycyl-phenylalanine",
"Pyrrole"
] | [
7.1335,
5,
3.1139,
3.2304
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. pentacyclo[7.3.1.14,12.02,7.06,11]tetra... | cb7_supplement | base |
t2_Cucurbit[7]uril_174 | task2 | A | 2-(2-amino-3-phenylpropanamido)-4-(methylthio)butanamide | [
"2-(2-amino-3-phenylpropanamido)-4-(methylthio)butanamide",
"6-bromo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole",
"1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-4-carboxylate)",
"1-(3-aminopropyl)-4-4'-bipyridinium"
] | [
7.3795,
6.4624,
5.8129,
6.6335
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 2-(2-amino-3-phenylpropanamido)-4-(meth... | cb7_supplement | base |
t2_Cucurbit[7]uril_175 | task2 | A | bis(dimethylpyridinium)diarylethene (open form) | [
"bis(dimethylpyridinium)diarylethene (open form)",
"Serotonin",
"Vecuronium",
"Glycyl-phenylalanine"
] | [
8.8299,
4.8351,
5.6721,
3.1139
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. bis(dimethylpyridinium)diarylethene (op... | cb7_supplement | base |
t2_Cucurbit[7]uril_176 | task2 | D | 1-Methyl-4-(pyridin-4-yl)pyridinium | [
"Cesium cation",
"Rhodamine methylester chloride",
"Glycyl-dl-Tryptophan",
"1-Methyl-4-(pyridin-4-yl)pyridinium"
] | [
2.8388,
3,
2.4472,
6.0792
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Cesium cation (SMILES: [Cs+]).
B. Rhoda... | cb7_supplement | base |
t2_Cucurbit[7]uril_177 | task2 | D | H-Phe-Met-OH | [
"Vecuronium",
"Dehydrocorydaline",
"Octyltrimethylammonium bromide",
"H-Phe-Met-OH"
] | [
5.6721,
3.3743,
6.8062,
7.1461
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Vecuronium (SMILES: CC(=O)OC1CC2CCC3C(C... | cb7_supplement | base |
t2_Cucurbit[7]uril_178 | task2 | A | (E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide | [
"(E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide",
"4,4'-Bipyridine dihydrochloride",
"[Ru(bpy)2dppz]2+",
"Thr-Gly-Ala-Phe-Met-NH2"
] | [
14.8899,
6.5441,
3.4472,
4.3173
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. (E)-4-(2-(7-(diethylamino)-2-oxo-2H-chr... | cb7_supplement | base |
t2_Cucurbit[7]uril_179 | task2 | B | 1-Adamantanamine | [
"2-Adamantanone",
"1-Adamantanamine",
"Gly-tyr-gly",
"Europium(3+)"
] | [
10.5911,
12.6232,
3.4314,
3.301
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 2-Adamantanone (SMILES: C1C2CC3CC1CC(C2... | cb7_supplement | base |
t2_Cucurbit[7]uril_180 | task2 | D | ((S)-2-amino-3-(4-(aminomethyl)phenyl)propanoyl)-L-methionine | [
"Acridine Yellow G",
"Cesium chloride, Caesium chloride",
"bis(dimethylpyridinium)diarylethene (closed form)",
"((S)-2-amino-3-(4-(aminomethyl)phenyl)propanoyl)-L-methionine"
] | [
4.4364,
3.505,
7.8451,
8.7243
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Acridine Yellow G (SMILES: CC1=CC2=CC3=... | cb7_supplement | base |
t2_Cucurbit[7]uril_181 | task2 | A | Hexyltrimethylammonium bromide | [
"Hexyltrimethylammonium bromide",
"AntNMe2+-2kPEG-OMe",
"Rhodamine 6G",
"[C3mim]Br"
] | [
6.7404,
3.9031,
4.699,
6.2788
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Hexyltrimethylammonium bromide (SMILES:... | cb7_supplement | base |
t2_Cucurbit[7]uril_182 | task2 | D | 1-benzyl-3-methylimidazol-3-ium bromide | [
"(2-(2-(2-(2-(4-(pyridine-2-yl)-1H-1,2,3-triazole-1-yl)ethoxy)ethoxy)ethoxy)ethan-1-ol)",
"1-Butanol",
"cyanine dye LDP",
"1-benzyl-3-methylimidazol-3-ium bromide"
] | [
4.2504,
4.79,
4.7987,
5.9031
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. (2-(2-(2-(2-(4-(pyridine-2-yl)-1H-1,2,3... | cb7_supplement | base |
t2_Cucurbit[7]uril_183 | task2 | A | Cadaverine (fully protonated form) | [
"Cadaverine (fully protonated form)",
"Oxazine 1",
"Gadolinium(3+)",
"Serotonin"
] | [
7.1461,
6.2788,
2.9294,
4.8351
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Cadaverine (fully protonated form) (SMI... | cb7_supplement | base |
t2_Cucurbit[7]uril_184 | task2 | A | 2-(2-amino-3-phenylpropanamido)-4-(methylthio)butanamide | [
"2-(2-amino-3-phenylpropanamido)-4-(methylthio)butanamide",
"1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium",
"Nickel chloride",
"4-(dimethylamino)benzonitrile"
] | [
7.3795,
5.2742,
3.5,
5.4024
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 2-(2-amino-3-phenylpropanamido)-4-(meth... | cb7_supplement | base |
t2_Cucurbit[7]uril_185 | task2 | C | p-xylylenediamine dihydrochloride | [
"Hexamethylenediamine",
"(2S)-2-amino-3-phenylpropanoic acidhydrochloride",
"p-xylylenediamine dihydrochloride",
"1,1'-bis(3,5-diethoxybenzyl)-[4,4'-bipyridine]-1,1'-diium"
] | [
9.3222,
5.6021,
9.5185,
5.9031
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Hexamethylenediamine (SMILES: C(CCCN)CC... | cb7_supplement | base |
t2_Cucurbit[7]uril_186 | task2 | C | 1,1'-bis(3,5-diethoxybenzyl)-[4,4'-bipyridine]-1,1'-diium | [
"Iron(III) chloride",
"4-(diethylamino)benzonitrile",
"1,1'-bis(3,5-diethoxybenzyl)-[4,4'-bipyridine]-1,1'-diium",
"Prednisolone"
] | [
4.179,
5.2732,
5.9031,
3
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Iron(III) chloride (SMILES: Cl[Fe](Cl)C... | cb7_supplement | base |
t2_Cucurbit[7]uril_187 | task2 | C | bis(dimethylpyridinium)diarylethene (open form) | [
"Nitric acid",
"1-methyl-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium",
"bis(dimethylpyridinium)diarylethene (open form)",
"Dehydrocorydaline"
] | [
1.9443,
6.42,
8.8299,
3.3743
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Nitric acid (SMILES: [N+](=O)(O)[O-]).
... | cb7_supplement | base |
t2_Cucurbit[7]uril_188 | task2 | C | AM Phe-Gly-Gly | [
"Tryptophyl-Glycine",
"6-Phenylamino-naphthalene-2-sulfonic acid anion",
"AM Phe-Gly-Gly",
"1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole"
] | [
5.7482,
2.7782,
9.0212,
6.7993
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Tryptophyl-Glycine (SMILES: C1=CC=C2C(=... | cb7_supplement | base |
t2_Cucurbit[7]uril_189 | task2 | C | Gly-AM Phe-Gly | [
"Prednisolone",
"N,N-dimethylformamide",
"Gly-AM Phe-Gly",
"Lithium chloride"
] | [
3,
2.8926,
6.2923,
2.3404
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Prednisolone (SMILES: CC12CC(C3C(C1CCC2... | cb7_supplement | base |
t2_Cucurbit[7]uril_190 | task2 | D | (E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide | [
"Serotonin",
"H-phe-leu-oh",
"1-butyl-3-methylimidazol-3-ium;tetrafluoroborate",
"(E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide"
] | [
4.8351,
6.5256,
6.8808,
14.8899
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Serotonin (SMILES: C1=CC2=C(C=C1O)C(=CN... | cb7_supplement | base |
t2_Cucurbit[7]uril_191 | task2 | C | bis(Trimethylamminomethyl)ferrocene | [
"Pinacolone",
"Phe-Gly-Gly",
"bis(Trimethylamminomethyl)ferrocene",
"Tryptophyl-Glycine"
] | [
3.8287,
6.4782,
15.5002,
5.7482
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Pinacolone (SMILES: CC(=O)C(C)(C)C).
B.... | cb7_supplement | base |
t2_Cucurbit[7]uril_192 | task2 | D | 1H-Imidazolium, 3-butyl-1-methyl-, bromide | [
"1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-4-carboxylate)",
"Decyltrimethylammonium bromide",
"Cesium chloride, Caesium chloride",
"1H-Imidazolium, 3-butyl-1-methyl-, bromide"
] | [
5.8129,
6.5085,
3.505,
6.7993
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 1,1'-(1,4-phenylenebis(methylene))bis(p... | cb7_supplement | base |
t2_Cucurbit[7]uril_193 | task2 | C | Epiberberine | [
"11-aminoundecanoic acid",
"1-butyl-3-methylimidazolium hexafluorophosphate",
"Epiberberine",
"pentane-1,5-diamine dihydrochloride"
] | [
2.69,
6.8808,
8.7924,
8.1461
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 11-aminoundecanoic acid (SMILES: C(CCCC... | cb7_supplement | base |
t2_Cucurbit[7]uril_194 | task2 | B | (+)-fenchone | [
"Geranylamine",
"(+)-fenchone",
"Magnesium chloride",
"L-Tyrosine"
] | [
6.2788,
7.4432,
3.24,
4.2041
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Geranylamine (SMILES: CC(=CCCC(=CCN)C)C... | cb7_supplement | base |
t2_Cucurbit[7]uril_195 | task2 | C | Cholesterol | [
"1-Phenyl-2-butanone",
"Cesium chloride, Caesium chloride",
"Cholesterol",
"Tryptophyl-Glycine"
] | [
3.6628,
3.505,
5.9101,
5.7482
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. 1-Phenyl-2-butanone (SMILES: CCC(=O)Cc1... | cb7_supplement | base |
t2_Cucurbit[7]uril_196 | task2 | B | ((Dimethylamino)methyl)ferrocene | [
"Thr-Gly-Ser-Phe-Met-NH2",
"((Dimethylamino)methyl)ferrocene",
"Borneol",
"2,3-Diazabicyclo(2.2.2)oct-2-ene"
] | [
4.4822,
12.3406,
8.415,
7.1271
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Thr-Gly-Ser-Phe-Met-NH2 (SMILES: CSCC[C... | cb7_supplement | base |
t2_Cucurbit[7]uril_197 | task2 | C | 1-Adamantanol | [
"AM Phe",
"Acetophenone",
"1-Adamantanol",
"4-(diethylamino)benzonitrile"
] | [
6.3365,
3.9823,
10.3944,
5.2732
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. AM Phe (SMILES: C1=CC(=CC=C1CC(C(=O)O)N... | cb7_supplement | base |
t2_Cucurbit[7]uril_198 | task2 | A | Proflavine | [
"Proflavine",
"Acridine Orange hydrochloride (protonated)",
"11-aminoundecanoic acid",
"Trp-met-gly"
] | [
7.301,
5.301,
2.69,
5.3617
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. Proflavine (SMILES: C1=CC(=CC2=NC3=C(C=... | cb7_supplement | base |
t2_Cucurbit[7]uril_199 | task2 | A | pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-diol | [
"pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-diol",
"Rhodamine methylester chloride",
"Eucalyptol",
"tyrosylmethionine"
] | [
7.1335,
3,
5.9294,
5.8062
] | Cucurbit[7]uril | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Which of the following guest molecules has the strongest binding affinity (highest logKa) with the host molecule Cucurbit[7]uril in aqueous solution at standard conditions?
A. pentacyclo[7.3.1.14,12.02,7.06,11]tetra... | cb7_supplement | base |
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