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_6272 | task1 | 7.6348 | Cucurbit[7]uril | L-Phe-L-leucine-amide | v2 | You 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 and the guest molecule L-Phe-L-leucine-amide (SMILES: CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)N) in aqueous solution at standard conditions. ... | cb7_supplement | base |
t1_8387 | task1 | 7.2788 | Cucurbit[7]uril | 1-hexyl-3-methylimidazol-3-ium;bromide | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[7]uril and the guest molecule 1-hexyl-3-methylimidazol-3-ium;bromide (SMILES: CCCCCCN1C=C[N+](=C1)C.[Br-]) in aqueous solution at standard condi... | cb7_supplement | base |
t1_8373 | task1 | 5.2553 | Cucurbit[7]uril | 1-ethyl-3-methylimidazolium 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[7]uril and the guest molecule 1-ethyl-3-methylimidazolium chloride (SMILES: CCN1C=C[N+](=C1)C.[Cl-]) in aqueous solution at standard conditions.... | cb7_supplement | base |
t1_4200 | task1 | 3.75 | Cucurbit[7]uril | 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 Cucurbit[7]uril and the guest molecule Copper chloride (SMILES: Cl[Cu]Cl) in aqueous solution at standard conditions. Provide a single numerical value.
... | cb7_supplement | base |
t1_6147 | task1 | 7.1461 | Cucurbit[7]uril | 1-methyl-1'-(3-aminiopropyl)-4,4'-bipyridinium | v2 | You are an expert in supramolecular chemistry.
Your task is to answer the following question.
Question: Predict the binding affinity (logKa) between the host molecule Cucurbit[7]uril and the guest molecule 1-methyl-1'-(3-aminiopropyl)-4,4'-bipyridinium (SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCC[NH3+]) in aqueous sol... | cb7_supplement | base |
t1_4972 | task1 | 3.9823 | Cucurbit[7]uril | Acetophenone | v2 | You 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 and the guest molecule Acetophenone (SMILES: CC(=O)c1ccccc1) in aqueous solution at standard conditions. Provide a single numerical value... | cb7_supplement | base |
t1_8377 | task1 | 6.8261 | Cucurbit[7]uril | 1-butyl-3-methylimidazol-3-ium 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[7]uril and the guest molecule 1-butyl-3-methylimidazol-3-ium chloride (SMILES: CCCCN1C=C[N+](=C1)C.[Cl-]) in aqueous solution at standard condit... | cb7_supplement | base |
t1_8378 | task1 | 6.8808 | Cucurbit[7]uril | 1-butyl-3-methylimidazol-3-ium;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 Cucurbit[7]uril and the guest molecule 1-butyl-3-methylimidazol-3-ium;tetrafluoroborate (SMILES: [B-](F)(F)(F)F.CCCCN1C=C[N+](=C1)C) in aqueous solution ... | cb7_supplement | base |
t1_6144 | task1 | 6.0792 | Cucurbit[7]uril | 1-Methyl-4-(pyridin-4-yl)pyridinium | v2 | You 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 and the guest molecule 1-Methyl-4-(pyridin-4-yl)pyridinium (SMILES: C[N+]1=CC=C(C=C1)C2=CC=NC=C2) in aqueous solution at standard conditi... | cb7_supplement | base |
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