| [ |
| { |
| "instruction": "<SMILES> O=C1C=CC(=O)C2=C(O)C=CC(O)=C12 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "1.91", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CNS(=O)(=O)CCC1=CC=C2NC=C(C3CCN(C)CC3)C2=C1 </SMILES> ?", |
| "input": "", |
| "output": ".48", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CCCCC(NC(=O)CC1CCN(CC2=CN(C3=CC=C(C(F)(F)F)C=C3)C=C2)CC1)C1=CNC(=O)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.89", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC(=O)NC1=CC=C2C=NN(C3=NC4=C(C#N)C=NN4C(NC4CC4)=C3)C2=C1 </SMILES> .", |
| "input": "", |
| "output": "3.44", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CC1=NN(C2CCOCC2)C(NS(=O)(=O)C2=CC=C(C3CC3)C=C2)=C1C(=O)N[C@@H](C)C(C)(C)C </SMILES> ?", |
| "input": "", |
| "output": "1.23", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC(N)CC1=CNC2=CC=C(OCC3=CC=CS3)C=C12 </SMILES> .", |
| "input": "", |
| "output": ".48", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CS(=O)(=O)C1=CC=C(C2=NN=C(/C=C/C3=NN=C(C4=CC=C(C#N)C=C4)O3)N2C2=CC=CC=C2Cl)N=C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "2.66", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> NC1=NN2C(C(F)(F)F)=CC(C3=CC=CS3)=NC2=N1 </SMILES> .", |
| "input": "", |
| "output": "2.01", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC1=C(C2=CC=C(S(N)(=O)=O)C=C2)C(C2=CC=CC=C2)=NO1 </SMILES> .", |
| "input": "", |
| "output": "2.37", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC(=O)NC1=CC(CN2C(=O)N(C3=CC=C(SC(F)(F)F)C=C3)C(=O)C2(C)C)=CC=N1 </SMILES> .", |
| "input": "", |
| "output": "2.93", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CNC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC3=C(C=C2OC)CCN3C(=O)CN(C)C)=NC2=C1C=CN2 </SMILES> .", |
| "input": "", |
| "output": "2.61", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC1=C(Cl)C=CC=C1S(=O)(=O)NC1=NC(CC(=O)N2CCN(C)CC2)=CS1 </SMILES> .", |
| "input": "", |
| "output": ".57", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> O=C(NCC1CCOCC1)C1=NC=CC=C1NC(=O)C1=CC=CC2=CC=CC=C12 </SMILES> ?", |
| "input": "", |
| "output": "4.4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)C2=CC=CC=C2N)C(=O)O[C@@H]1C </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "-.94", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C(C1=CC=C(C(=C2CCN(CC3=CSC=N3)CC2)C2=CC=CC3=CC=CN=C23)C=C1)N1CCOCC1 </SMILES> .", |
| "input": "", |
| "output": "2.12", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CCN1CCCC1CNC(=O)C1=CC(S(N)(=O)=O)=CC=C1OC </SMILES> ?", |
| "input": "", |
| "output": "-1.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CCC(C1=NC2=C(OC=C2)C(=O)N1CC1=CC=CC=C1)N(CCCN)C(=O)C1=CC=C(C)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "1.37", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2)=CC=C1CN1C=CC2=CC=C(NC(=O)OC3CCCC3)C=C21 </SMILES> ?", |
| "input": "", |
| "output": "2.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> O=C(CC1=C(C(=O)O)NC2=CC=CC=C12)NC1=CC=CC(C(F)(F)F)=C1 </SMILES> .", |
| "input": "", |
| "output": "1.33", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> COC1=CC=C2N=CC(C#N)=C(CCN3CCC(NCC4=CC5=C(C=N4)OCS5)CC3)C2=C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "2.55", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> O=C1C(=O)C2=CC(C3=CSC=C3)=CC=C2C2=CC=CC=C12 </SMILES> ?", |
| "input": "", |
| "output": "3.1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)CC2=CC=CC=C2)C1)C1CCCCC1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is .81 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> NCC1=CC=C(NC(=O)C2=CC(NC3=NC=CC=N3)=C3C=C(/C(N)=N/O)C=CC3=C2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "-.85", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCC(C1=NC2=C(SC=C2)C(=O)N1CC1=CSC=N1)N(CCCN)C(=O)C1=CC=C(C)C=C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": ".02", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(NC1CCCCC1)N1CCN(C2=CC=CC=C2Cl)CC1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "3.78", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> COC1=CC2=C(NC3=CC=C(NC(=O)C4=CC=CC=C4)C=C3)N=CN=C2C=C1OCCCN1CCOCC1 </SMILES> ?", |
| "input": "", |
| "output": "3.5", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> O=C1C=CN=C2C=C(C#CC3=CC=CC=C3)C=CN12 </SMILES> ?", |
| "input": "", |
| "output": "2.9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> NC1=NC(C2=CC=CC=N2)=NC(N)=C1CC1=CC=CC=C1F </SMILES> .", |
| "input": "", |
| "output": "2.12", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> COC(=O)COC1=CC=C(C(=O)NC2=CC=C(F)C=C2)C=N1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "2.43", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CC1=CC=C(F)C=C1S(=O)(=O)N[C@@H]1CCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1 </SMILES> ?", |
| "input": "", |
| "output": "4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> ClC1=CC=C(C2=CSC3=NCCN23)C=C1Cl </SMILES> ?", |
| "input": "", |
| "output": "1.54", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> CC1=CC(CN2CC3=CC=CN=C3CC2C(=O)NC2=CC=C(Cl)C=C2Cl)=CC=C1OCC(=O)O </SMILES> ?", |
| "input": "", |
| "output": "1.15", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1(C)NC(=O)N(C2=CC=C([N+](=O)[O-])C(C(F)(F)F)=C2)C1=O </SMILES> .", |
| "input": "", |
| "output": "1.74", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> COC1=CC2=NC=NC(NC3=CC=CC(Cl)=C3F)=C2C=C1CN(C)C1(C(N)=O)CCN(C)CC1 </SMILES> .", |
| "input": "", |
| "output": "2.16", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> NS(=O)(=O)C1=CC(C2(O)NC(=O)C3=CC=CC=C32)=CC=C1Cl </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is .97 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC2=CC(C3=CC=C(O)C=C3O)=NC(C)=C2C=C1OC </SMILES> ?", |
| "input": "", |
| "output": "3.9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> O=S(=O)(CCCOCCNC1=CC=CC=C1)CCNCCC1=CC=C(O)C2=C1SC(O)=N2 </SMILES> ?", |
| "input": "", |
| "output": "1.98", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C1N=C(O)NC1(C1=CC=CC=C1)C1=CC=CC=C1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2.41", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> N#CC1=CC=CC(C2=NC(C3=CC=CC=N3)=NO2)=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC(C)(C)OC(=O)N1CCN(C2=CC=C(OCC3=CC=C(S(C)(=O)=O)C=C3)N=N2)CC1 </SMILES> .", |
| "input": "", |
| "output": "2.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C[C@H](NC1=NC(NC2=NNC(C3CC3)=C2)=CN=C1C#N)C1=CC=C(F)C=N1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "3.18", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CN(C)C/C=C/C(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1O[C@H]1CCOC1 </SMILES> .", |
| "input": "", |
| "output": "3.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CC(C)CN1C(=O)N(C)C(=O)C2=C1SC(CC1=CNC3=NC=CC=C13)=C2C(=O)N1CC[C@@H](O)C1 </SMILES> ?", |
| "input": "", |
| "output": "1.71", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC(O)=C2C(=O)O[C@@H](C)C/C=C\\C(=O)[C@@H](O)[C@@H](O)C/C=C/C2=C1 </SMILES> .", |
| "input": "", |
| "output": "1.64", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1=NOC(C)=C1)C(C)C)CC1=CC=C(F)C=C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "2.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1=CC=C(NC(=O)C2=CC=NC(N3CCOCC3)=C2)C=C1NC(=O)C1=CC=C(OCC2=CC=CC=N2)C=C1 </SMILES> .", |
| "input": "", |
| "output": "3.47", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CNC1=NC2=NC=CC=C2C(C2=NC=CO2)=NC1C1=CC=CS1 </SMILES> ?", |
| "input": "", |
| "output": "1.14", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> O=C(NCCCCCCNCCC1=CC=C(O)C2=C1SC(O)=N2)NC1=CC=CC=C1 </SMILES> ?", |
| "input": "", |
| "output": "1.26", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC(C)(C)NS(=O)(=O)C1=CN=CC(C2=CN3N=C(NC(=O)NCC(=O)N4CCCC4)N=C3C=C2)=C1 </SMILES> ?", |
| "input": "", |
| "output": "1.37", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC=CC([C@@H](C)NCCCC2=CC=CC=C2Cl)=C1 </SMILES> .", |
| "input": "", |
| "output": "3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC1=CC=C(CN2C(=O)CCSC3=CC=C(Cl)C=C32)C=C1 </SMILES> .", |
| "input": "", |
| "output": "3.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> O=C(CO)N1CCC(C2=NNC(C3=CC=C(Cl)C=C3)=C2C2=CC=NC=N2)CC1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 1.85 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1 </SMILES> .", |
| "input": "", |
| "output": ".71", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCCC2=CC=CC=C2)C1)C1CCCCC1 </SMILES> .", |
| "input": "", |
| "output": "2.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1 </SMILES> ?", |
| "input": "", |
| "output": "2.5", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C(=O)C2=CC=CC=C2)C1)C1CCCCC1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": ".87", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> O=C(O)C[C@H]1CC[C@H](C2=CC=C(NC(=O)C3=NN=C(NC4=CC=CC=C4F)O3)C=C2)CC1 </SMILES> ?", |
| "input": "", |
| "output": "2.48", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> N#CC1=NC(N2CCOCC2)=NC(N2CCOCC2)=N1 </SMILES> ?", |
| "input": "", |
| "output": "1.51", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CN1C2CC(OC(=O)C(CO)C3=CC=CC=C3)CC1C1OC12 </SMILES> .", |
| "input": "", |
| "output": ".17", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> O=C1NC2=C(O)C=CC([C@@H](O)CNCCCOCCOCCC3=CC=CC=C3)=C2S1 </SMILES> ?", |
| "input": "", |
| "output": "1.09", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(NC1=CC=CC(O)=C1)C1=CC=C(OCCCN2CCCC2)C=C1OCC1=CC=CN=C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.59", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CN1C=C(C#N)C=C1C1=C2C(=O)N(CC#CCN3C=NC=N3)C(=O)N(CC3CC3)C2=NN1CC1=CC=NC2=CC=C(Cl)C=C12 </SMILES> .", |
| "input": "", |
| "output": "3.43", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> NC(=O)C1=CC=CC(OC2CCN(CC3CC3)CC2)=C1 </SMILES> ?", |
| "input": "", |
| "output": ".49", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CCC(C1=NC2=NC=CN=C2C(=O)N1CC1=CC=CC=C1)N(CCCN)C(=O)C1=CC=C(C)C=C1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is -.14 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> O=C1NC2=C(O)C=CC([C@@H](O)CNCCCOCCOCCC3=CC=CC4=CC=CC=C34)=C2S1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "2.28", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> COC1=CC=C(NC(=O)C2=CC=C(C3=CC=NC=C3)C(C)=C2)C=C1N1CCN(C)CC1 </SMILES> .", |
| "input": "", |
| "output": "2.56", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC2=NC=NC(NC3=CC(NC(=O)C4=CC=CC(N5CCOCC5)=C4)=CC=C3C)=C2C=C1OC </SMILES> .", |
| "input": "", |
| "output": "3.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC1=C(C(=O)NC2=CC=C(C(F)(F)F)C=C2)C=NO1 </SMILES> .", |
| "input": "", |
| "output": "3.9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C1COC2(CCN(S(=O)(=O)C3=CC=C(C4=CC=C5C=CC=NC5=C4)C=C3)CC2)CN1C1CC1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "3.24", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1=CC=CC(N(CC2=CC(F)=C(F)C=C2F)C(=O)O[C@H]2CN3CCC2CC3)=C1 </SMILES> .", |
| "input": "", |
| "output": "2.24", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O </SMILES> ?", |
| "input": "", |
| "output": "2.9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(CSC1=CC=CC=C1)N1CCN(C(=O)C2=CC=CO2)CC1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> N#C[C@@H]1CCCN1C(=O)CNCCNC1=CC=C(Cl)C=N1 </SMILES> .", |
| "input": "", |
| "output": ".99", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC(C)C(NC(=O)CN1C(C2=CC=CN=C2)=CC=C(NC(=O)OCC2=CC=CC=C2)C1=O)C(=O)C(F)(F)F </SMILES> .", |
| "input": "", |
| "output": "3.05", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> COC1=CC(C(=O)N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(C2=CN=C3C=CC=CN23)=N1 </SMILES> ?", |
| "input": "", |
| "output": "3.4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> CS(=O)(=O)CC1=CC(N2CCOCC2)=NC(C2=CN=C3NC=CC3=C2)=N1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "1.92", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\\OC)C3=CSC(N)=N3)[C@H]2SC1 </SMILES> ?", |
| "input": "", |
| "output": "1.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> O=C(O)C1=CC(N=NC2=CC=C(S(=O)(=O)NC3=CC=CC=N3)C=C2)=CC=C1O </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is -.58 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CCCSC1=NC(OC2=CC=C(CC(=O)O)C=C2)=CC=C1C(=O)NC1CCCCC1 </SMILES> .", |
| "input": "", |
| "output": "1.79", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> COC(=O)[C@@H]1C2CCC(C[C@@H]1C1=CC=C(I)C=C1)N2CCCF </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "2.3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(NCCN1CCCC1)C1=CC=C(NC2=NC=C3C=C(C4=CC=NC=C4)C=CC3=N2)C=C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "2.39", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> NC1=CC=C2C=CC=C(NC3=NC=CC=N3)C2=N1 </SMILES> ?", |
| "input": "", |
| "output": "2.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C1=CC=C(C2OC3(CCNCC3)C3=CC=CC=C32)C=C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": ".75", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N1C=CC(C2=C(C)N=C3C=CC(Br)=CN23)=N1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "3.52", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CCC(C1=NC2=C(SC=C2)C(=O)N1CC1=CC=CN=C1)N(CCCN)C(=O)C1=CC=C(C)C=C1 </SMILES> .", |
| "input": "", |
| "output": ".01", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> OC1=CC=C(C2=CSC(C3=CC=C(O)C=C3)=N2)C=C1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "3.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 </SMILES> ?", |
| "input": "", |
| "output": "-.56", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC1=CC=C(CN2[C@@H]3CC[C@H]2C[C@@H](OC2=CC=CC(C(N)=O)=C2)C3)S1 </SMILES> .", |
| "input": "", |
| "output": "2.39", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC2=C(N1)SC=C2 </SMILES> ?", |
| "input": "", |
| "output": "3.1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1=CC=C(SC2=CC=CC=C2CN(C)C)C(N)=C1 </SMILES> .", |
| "input": "", |
| "output": "2.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC(C)(C)C1=NN2C(O)=C3CN(CC4=CC=CC=C4)C(=O)C3=NC2=C1 </SMILES> .", |
| "input": "", |
| "output": "1.9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC2=CC=C(F)C=C2)C(=O)NCCCC2=CC=CC=C2O1 </SMILES> .", |
| "input": "", |
| "output": "3.3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> NC1=NC(C2=CC=CC=C2)=NC2=C1N=C(O)N2CC1=CC=CC=C1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "4.16", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> COC1=CC=C(Cl)C(NC2=NC=NC3=CC(OC)=CC(OC4CCN(C)CC4)=C23)=C1 </SMILES> ?", |
| "input": "", |
| "output": "3.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C1NC2=C(O)C=CC([C@@H](O)CNCCCOCCNCCC3=CC=CC(Cl)=C3)=C2S1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "-.03", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1=C(C)OC(CN2NC(=O)C3=C(C(=O)C4=CC=C(Cl)C=C4N3)C2=O)=C1 </SMILES> ?", |
| "input": "", |
| "output": "1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC(C)(C)C(O)/C(=C\\C1=CC=C(Cl)C=C1Cl)N1C=NC=N1 </SMILES> .", |
| "input": "", |
| "output": "3.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> C[C@H](CO)NC1=NC(SCC2=CC=CC(F)=C2F)=NC2=C1N=C(N)N2 </SMILES> .", |
| "input": "", |
| "output": "3.22", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CN(C)CCCNC(=O)C1=NC(Cl)=C(N)N=C1N </SMILES> ?", |
| "input": "", |
| "output": "-1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=CC=C(C(NC(=O)C2=CC=CC=C2O)C(=O)NC2=C(C)C=CC=C2C)S1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "4.05", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> O=C1NNC(=O)C2=C(O)C3=C(Cl)C=C(Cl)C=C3N=C12 </SMILES> ?", |
| "input": "", |
| "output": ".89", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> O=C(NC[C@@H](O)CN1CCC(OC2=CC=C(Cl)C(Cl)=C2)CC1)C1=CNC(=O)C2=CC(S(=O)(=O)NC3CC3)=CC=C12 </SMILES> ?", |
| "input": "", |
| "output": "3.67", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CNC1=NC2=NC=CC=C2C(C2=CC=CO2)=NC1C1=CC=CS1 </SMILES> ?", |
| "input": "", |
| "output": "1.85", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC(=O)NC[C@H]1CN(C2=CC=C(N3C=C(C#N)N=N3)C(F)=C2)C(=O)O1 </SMILES> .", |
| "input": "", |
| "output": ".8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CCOC1=CC=C(N2C([C@@H](C)N(CC3=CC=CN=C3)C(=O)CC3=CC=C(C(F)(F)F)C=C3)=NC3=CC=CC=C3C2=O)C=C1 </SMILES> .", |
| "input": "", |
| "output": "4.25", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CC1=NC(C2=CC=CC=N2)=NC(N2CCCC2)=C1Cl </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.2 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CCCSC1=NC(NC[C@H]2CC[C@H](C(=O)O)CC2)=CC=C1C(=O)NC1CCCCC1 </SMILES> .", |
| "input": "", |
| "output": "2.61", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C1NN(CC2=CC=CC=N2)C(=O)C2=C1NC1=CC(Cl)=CC=C1C2=O </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "1.1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> C1=CC(C2=CC=C3N=C(NC4=CC=C(OCCN5CCCC5)C=C4)N=CC3=C2)=CC=N1 </SMILES> ?", |
| "input": "", |
| "output": "2.66", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CC1=CC2=C(C(C)C)C(O)=C(O)C(C=O)=C2C(O)=C1C1=C(C)C=C2C(C(C)C)=C(O)C(O)=C(C=O)C2=C1O </SMILES> ?", |
| "input": "", |
| "output": "2.75", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> O=C(COCC1=CC=CC=C1)NC1=CC=C2C(=C1)C(=O)C(=O)C1=CC=CC=C12 </SMILES> .", |
| "input": "", |
| "output": "3.21", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C[C@@H]1CN(CC2=CC=C(F)C=C2)[C@@H](C)CN1C(=O)C1=CC2=C(C=C1Cl)N(C)C=C2C(=O)C(=O)N(C)C </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "3.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> CC(C)(N)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)NC=O </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=CC=C(S(=O)(=O)NC2=C(C(=O)N[C@@H](C)C(C)(C)C)C(C)=NN2C2CCOC2)C=C1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": ".78", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC1=CC=CC=C1CN1CCC(N2CCC(N3C(=O)NC4=CC=CC=C43)CC2)CC1 </SMILES> .", |
| "input": "", |
| "output": "2.68", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=C(N)C=CC=C1CN1C=CC(OCCC2=CC=CS2)=CC1=O </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "2.78", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1CCN(C(=O)C2CCN(CCC3=C(C4=CC(C)=CC(C)=C4)NC4=C3C=C(C(C)(C)C(=O)N3C5CCC3CC5)S4)CC2)CC1 </SMILES> .", |
| "input": "", |
| "output": "4.09", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(NCC12CC3CC(CC(C3)C1)C2)C1=C(Cl)C=CC2=NC(N3CCC[C@H](NCCC4=NN=NN4)C3)=CC=C12 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "3.08", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(N[C@H]1CN2CCC1CC2)C1=CC=C(C2=CC=CC=N2)S1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": ".7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CC1=C(C)C(=O)C(C(CCCCCC(=O)O)C2=CC=CC=C2)=C(C)C1=O </SMILES> ?", |
| "input": "", |
| "output": "2.48", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC=CC=C1CNC(=O)C1=CC=C2C=NC=CC2=N1 </SMILES> .", |
| "input": "", |
| "output": "1.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> NC(=O)NC1=C(C(=O)N2CCOCC2)C=C(C2=CC=CC=C2)S1 </SMILES> ?", |
| "input": "", |
| "output": "2.24", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C1=CC=C2CN(C3=CC=NC=C3)CCC2=C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "1.4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> COC1=CN=C(C2=CC=CC=N2)N=C1N(C)C1=CC=CC=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.79", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CC(C)C(NC(=O)CN1C(C2CCCCC2)=NC=C(NC(=O)OCC2=CC=CC=C2)C1=O)C(=O)C(F)(F)F </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 2.87 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> COC1=CC(C2=C(F)C=CC3=C(N)C(C(=O)NC4CC4)=NN=C23)=C(OC)N=N1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "2.75", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C1O[C@@H](COC2=NOC=C2)CN1C1=CC=C(C2=CCOCC2)C(F)=C1 </SMILES> .", |
| "input": "", |
| "output": "2.61", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> COC1=CC(C2=NNN=N2)=CC=C1CN1C=CC2=CC=C(NC(=O)OC3CCCC3)C=C21 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "2.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1=C(SC2=CC=C(Cl)C=C2)C2=CC(Cl)=CC=C2N1CC1=NN=NN1 </SMILES> ?", |
| "input": "", |
| "output": "3.25", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CCC(C1=NC2=C(C(=O)N1CC1=CC=CC=C1)N(C)C=C2)N(CCCN)C(=O)C1=CC=C(C)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "1.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> O=C(NC1=CC=C(N2CCOCC2)C=C1)C1=NN=C(NC(=O)C2(C3=CC=C(Cl)C=C3)CCCC2)O1 </SMILES> .", |
| "input": "", |
| "output": "3.72", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> COC1=CC=CC(OC2=CN=CN=C2O)=C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": ".59", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> COC1=CC=C(CNC(=O)NC2=NC=C([N+](=O)[O-])S2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C/N=C(\\S)N1N=C(C2=CC=C(Cl)C=C2)N=C1N </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "4.12", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CC(=O)NC1=CC=CC(OCC2=CN=C(Cl)S2)=C1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 2.38 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> O=C(NC1=CC=C(Cl)C(Cl)=C1)N1CCN(C[C@@H]2CCCN(CC3CC3)C2)CC1 </SMILES> ?", |
| "input": "", |
| "output": "2.54", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> C[C@@](O)(C(=O)NC1=CC=C(S(=O)(=O)NCCN2CCOCC2)C=C1Cl)C(F)(F)F </SMILES> ?", |
| "input": "", |
| "output": "2.14", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(C)(C(=O)C1=CC=CN=C1)C1=CC=CN=C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.45", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C[C@H](NC1=NC=C(F)C(NC2=NNC(C3CC3)=C2)=N1)C1=NC=C(F)C=N1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "2.47", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C2=CC=C(Cl)C=C2)C=C1NC1=CC=C(Cl)C=C1 </SMILES> .", |
| "input": "", |
| "output": "3.17", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> O=C1NC2=CC(Cl)=CC=C2O1 </SMILES> ?", |
| "input": "", |
| "output": "2.16", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> COC1=CC=CC(NC(=O)C2=CC=CC(CC3=C(C4=CC=CC=C4)N(CCO)N=C3C)=C2)=C1 </SMILES> ?", |
| "input": "", |
| "output": "4.29", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> CC1=CC=C(OCC(=O)O)C(N2N=C3C=CC=CC3=N2)=C1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "-.84", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CN1SC(=O)C2=CC(S(=O)(=O)NC3CC3)=CC=C21 </SMILES> .", |
| "input": "", |
| "output": "1.3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> C#CC(C)(C)NC(=O)C1=C(OC2=CC=C(F)C=C2[N+](=O)[O-])C=CS1 </SMILES> ?", |
| "input": "", |
| "output": "3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CN1C(C2=CC=CC=C2)=CC2=C(C(C3=CC=NC=C3)=NO2)C1=O </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.17 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC1=CC(C(=O)CN2C=C(C(F)(F)F)C=CC2=O)=C(C)N1CC1=CC=CC=C1 </SMILES> .", |
| "input": "", |
| "output": "3.46", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(C3=CC=CS3)C3=CC=CS3)C[C@H]1[C@@H]1O[C@@H]12 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "-.25", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> C[C@H](NC(=O)C1=CC=CC2=C1N(CC1=CC=C(Cl)C=C1)CC2)C1=CC=C(C(=O)O)C=C1 </SMILES> .", |
| "input": "", |
| "output": "1.47", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C1CCOC2=NC(C#CC3CCCCC3)=CC=C12 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "3.3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C1COC2=C(CCNCCN(C(=O)CCNCCC3=CC=C(Cl)C(Cl)=C3)C3CCCCC3)C=CC(O)=C2N1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2.23", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> O=C(NC1=CC=CC([C@@H](C2=CC=C(C(=O)N3CCC3)C=C2)N2CCN(CC3=CC=C(F)C=C3)CC2)=C1)C1CC1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.58 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> NC1=NC(C2=CC=CS2)NC2=CC=CC(F)=C12 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": ".91", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CN1CCN(CC(=O)NC2=C(C#N)C=NN2C2=CC=CC=C2)CC1 </SMILES> ?", |
| "input": "", |
| "output": "0", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1CC(OC(=O)C(O)C2=CC=CC=C2)CC(C)(C)C1 </SMILES> ?", |
| "input": "", |
| "output": "2.31", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CC1=NC=CN1CC1CCC2=C(C1=O)C1=CC=CC=C1N2C </SMILES> ?", |
| "input": "", |
| "output": "1.67", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CC1=CC=CC=C1C1=C(C(=O)O)N(CCCOC2=CC=CC3=CC=CC=C23)C2=CC=CC=C12 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.89 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> ClC1=CC=C(NC2=NN=C(CC3=CC=NC=C3)C3=CC=CC=C23)C=C1 </SMILES> .", |
| "input": "", |
| "output": "3.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC(C)(C(N)=O)C(=O)NCCCNC1=NC(NC2=CC=CC(NC(=O)N3CCCC3)=C2)=NC=C1Br </SMILES> .", |
| "input": "", |
| "output": "2.32", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CCN(CC)C(=O)C1=CC=C(C(C2=CC=CC3=CC=CN=C23)N2CCNCC2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": ".7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CN(C)C1=NC(N(C)C)=NC(N(C)C)=N1 </SMILES> ?", |
| "input": "", |
| "output": "2.44", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> COC1=CC=C(C2=C(Br)N3CCCC3=N2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "3.3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CCCC1=NC2=C(N)N=C3C=CC=CC3=C2S1 </SMILES> ?", |
| "input": "", |
| "output": "4.09", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CC(=O)NC[C@H]1CN(C2=CC=C(N3CCN(C4=CN=CC=N4)CC3)C(F)=C2)C(=O)O1 </SMILES> ?", |
| "input": "", |
| "output": "1.49", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN1N=CN=C1C1=C2C(=O)N(C)C(=O)N(CC3CC3)C2=NN1CC1=CC=NC2=CC=C(Cl)C=C12 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "3.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(C1=CC=CC=C1)C1=CC=CC=C1)C1CCCCC1 </SMILES> .", |
| "input": "", |
| "output": "2.42", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 </SMILES> .", |
| "input": "", |
| "output": "-.51", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CC(=O)NC1=CN=C2C=CN(C3=NC4=C(C#N)C=NN4C(NC4CC4)=C3)C2=C1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 2.69 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CC1=NN(C2=CC=C(F)C=C2)C(NS(=O)(=O)C2=CC=CN=C2)=C1C(=O)N[C@@H](C)C(C)(C)C </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is .4 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CC1=CC=C(S(=O)(=O)NC2=C(C(=O)N[C@@H](C)C(C)(C)C)C(C)=NN2C2CCS(=O)(=O)CC2)C=C1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is .25 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CNC(=O)C1=CC=CC(NC(=O)NC2=CC=CC(C#N)=C2)=C1CN1CCC(CC2=CC=C(F)C=C2)CC1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "3.97", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CN1CCN([C@H]2C[C@@H](C3=NC(C4=CC=C5C=CC(C6=CC=CC=C6)=NC5=C4)=C4C(N)=NC=CN43)C2)CC1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.2 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> OC1=CC=C(C2=CC=C3C=C(O)C=CC3=C2)C=C1 </SMILES> .", |
| "input": "", |
| "output": "4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=C(C2=C(C)C(=O)C3=C(C=C(O)C(O)=C3CC3=CC=CC=C3)C2=O)C(=O)C2=CC(O)=C(O)C(CC3=CC=CC=C3)=C2C1=O </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2.73", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(C)C(NC(=O)CN1C(C2=CC=CC=C2)=CC=C(NC(=O)CN2CCOCC2)C1=O)C(=O)C(F)(F)F </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC=CC=C1CN1C(=O)C2=CC=CC=C2C1C(=O)NC1CCC(C)CC1 </SMILES> ?", |
| "input": "", |
| "output": "3.74", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> O=C1NN(C(C2=CC=NC=C2)C2CC2)C(=O)C2=C(O)C3=CC=C(Cl)C=C3N=C12 </SMILES> ?", |
| "input": "", |
| "output": ".7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(C3=CC=CC=C3)C3=CC=CC=C3)N2C1=O </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.82", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> O=S(=O)(NCC(C1=CC=CC=C1)N1CCCCCC1)C1=CC=CN=C1 </SMILES> .", |
| "input": "", |
| "output": "2.1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC(=O)NC1=CC=CC(NC2=NC3=C(C#N)C=NN3C(NC3CC3)=N2)=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C(NS(=O)(=O)N1CCC(N2CCC(OC3=CC=C(Cl)C(Cl)=C3)CC2)CC1)C1=CC=CC=C1 </SMILES> .", |
| "input": "", |
| "output": "2.14", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> C1CCC(NC2CCCCC2)CC1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is -.38 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> OC1(C2=CC=C(Cl)C=C2)CCN(CC2=CNC3=CC=CC=C23)CC1 </SMILES> .", |
| "input": "", |
| "output": "2.25", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CC#CC1=CN=CC(C2=CC=CC(C3(C4CC4)N=C(C)C(N)=N3)=C2)=C1 </SMILES> ?", |
| "input": "", |
| "output": "3.3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC(F)=CC=C1C1=CN=CC(CNC2CCCC2)=C1 </SMILES> .", |
| "input": "", |
| "output": "2.29", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C(NCC12CC3CC(CC(C3)C1)C2)C1=CC(CN2CCNCC2)=CC=C1Cl </SMILES> ?", |
| "input": "", |
| "output": "1.84", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CN1CCN(CCCOC2=CC=C(C3=CC(C4=CC=C(F)C=C4)=NO3)C=C2)CC1 </SMILES> ?", |
| "input": "", |
| "output": "3.81", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> C[C@@H](OC1=CC=CC2=NC=NC(NC3=CC=C4C(=C3)C=NN4CC3=CC=CC=N3)=C12)C(=O)N(C)C </SMILES> ?", |
| "input": "", |
| "output": "2.89", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> COC1=CC=C2SCC(=O)N(CCN3CCC(NCC4=CC5=C(C=N4)OCCO5)CC3)C2=C1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "1.78", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CC(C)CN1C(=O)N(C)C(=O)C2=C1SC(CC1=CC=NC3=CC=CC=C13)=C2C(=O)N1C[C@H](O)CO1 </SMILES> ?", |
| "input": "", |
| "output": "2.14", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> NC(=O)C1=CC=CC(S[C@H]2C[C@H]3CC[C@@H](C2)N3CC2=CC=CC=C2)=C1 </SMILES> .", |
| "input": "", |
| "output": "2.22", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCOC(=O)C(CCC1=CC=CC=C1)NC1CCC2=CC=CC=C2N(CC(=O)O)C1=O </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "-.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> O=C1N(CCCN2CCN(C3=CC=CC(Cl)=C3)CC2)N=C2C=CC=CN12 </SMILES> .", |
| "input": "", |
| "output": "2.67", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> N#CN=C(N)C1=C(N)N=C(NC2=CC=CC=C2)S1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "2.91", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CC1=CC=C(S(=O)(=O)N2CCN(C(=O)C3=CC=CO3)CC2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.17", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC(NC2=NC=CC(OC3=CN=C4C=CC=CC4=C3)=N2)=CC(OC)=C1OC </SMILES> ?", |
| "input": "", |
| "output": "3.41", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> NC(=O)NC1=C(C(N)=O)C=C(C2=CC=C(OCCN3CCCCC3)C=C2)S1 </SMILES> ?", |
| "input": "", |
| "output": "1.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> COC1=CC2=NC=NC(NC3=CC=NC=C3)=C2C=C1OC </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "2.22", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> NC1=NC=NC2=NC(C3=CC=C(N4CCOCC4)N=C3)=CC(C3=CC=CC(Br)=C3)=C12 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "3.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1=CC=C(NC(=O)C2=CC=NO2)C=C1N1C=NC2=CC=C(N3CCN(C)CC3)C=C2C1=O </SMILES> ?", |
| "input": "", |
| "output": "1.75", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> CCN(CC)C(=O)C1=CC=C([C@H](C2=CC=CC(NC(=O)C3CC3)=C2)N2CCN(CCOC)CC2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.35", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC2=NC=C(C(N)=O)C(NC3=CC=C(F)C=C3F)=C2C=C1NCCN1CCCCC1 </SMILES> ?", |
| "input": "", |
| "output": "2.52", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C1=CC=C2C(=C1)N=NN2C1=CC=NC=C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.69", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> O=C(C1=CNC(=O)C2=CC=CC=C12)N1CCC(N2CCC(OC3=CC=C(Cl)C(Cl)=C3)CC2)CC1 </SMILES> ?", |
| "input": "", |
| "output": "3.51", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> N#CC1=CC=CC(S(=O)(=O)NC[C@@H](O)CN2CCC(OC3=CC=C(Cl)C(Cl)=C3)CC2)=C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "3.42", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CNC(=O)C1=CC=C(NC2=NC=CC(C3=CN=C(C4CC4)N3C(C)C)=N2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.77", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> C#CC1=CC=CC(NC2=NC3=CC(C(=O)O)=CC=C3C3=CN=CN=C23)=C1 </SMILES> ?", |
| "input": "", |
| "output": ".92", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> COC[C@H](C)OC1=CC(O[C@@H](C)CC2=CC=CC=C2)=CC(C(=O)NC2=CC=C(C(=O)O)C=N2)=C1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "1.5", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CN1C=NC=C1C1=C2C(=O)N(C3CC3)C(=O)N(CC3CC3)C2=NN1CC1=CC=NC2=CC=C(Cl)C=C12 </SMILES> .", |
| "input": "", |
| "output": "3.53", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> NC1=CC=C2C(=C1)C(=O)C1=CC=CC=C12 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "2.9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1=NC(CSC2=NC(N[C@H](C)CO)=C3SC(N)=NC3=N2)=CS1 </SMILES> .", |
| "input": "", |
| "output": "1.73", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CN1N=CC2=C1N=C(C1=CC=CC=C1)NC2=O </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 1.61 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> COC1=CC=C2N=CC(F)=C(CCN3CCC(NCC4=CC5=C(C=N4)OCCO5)CC3)C2=N1 </SMILES> ?", |
| "input": "", |
| "output": "1.46", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC(C)(C)C1=CC=C(C2=NNC(NC(=O)C3=CC=CC=C3Cl)=C2Br)C=C1 </SMILES> .", |
| "input": "", |
| "output": "4.3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2 </SMILES> .", |
| "input": "", |
| "output": "1.54", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(S(=O)(=O)CC2=CC=CC=C2)C1)C(C)(C)C </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": ".78", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> O=C(NC1=CC=C(F)C=C1)C1=CC=CN=C1OC1=CC=CC=C1 </SMILES> ?", |
| "input": "", |
| "output": "3.19", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(NCC12CC3CC(CC(C3)C1)C2)C1=CC(CN2CC3CNCC(C2)O3)=CC=C1Cl </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "1.55", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C1=CN=CC(C2=CC=C(C3=NN=C(C4CN5CCC4CC5)O3)O2)=C1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "1.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> C[C@@H]1CN(C2=CC=C3OCC(=O)NC3=N2)[C@H](C2=CC=CC=C2)CO1 </SMILES> .", |
| "input": "", |
| "output": "2.75", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> COC1=CC=CC=C1N1CCN(CCCCNC(=O)C2=CC=C3C=CC=CC3=C2)CC1 </SMILES> ?", |
| "input": "", |
| "output": "3.53", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> O=C(NC1=CC(C2=CC=NC=C2)=CNC1=O)[C@H](CC1=CC=CC=C1)NC1(C2=CC=CC=N2)CC1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.44 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> O=C(NCCSCC1=CC=CC=C1)C1=CC=CC=C1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.3 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> FC1=CC=CC(COC2=CC=C(NC3=NC=NC4=CC=C(C5=CC=CC(N6CCOCC6)=C5)C=C34)C=C2Cl)=C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "3.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> NC1=NNC2=NC=C3CCCCCCC3=C12 </SMILES> ?", |
| "input": "", |
| "output": "2.54", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> NC(=O)C1=CN=C(N[C@H]2CCCNC2)C2=C1SC(C1=CC=NC=C1)=C2 </SMILES> .", |
| "input": "", |
| "output": ".77", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C(NCC1CCCCC1)C1=C(Cl)C=CC2=NC=CC=C12 </SMILES> .", |
| "input": "", |
| "output": "2.65", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C1NC(=O)/C(=C/C2=CC=CC(Cl)=C2N2CCNCC2)S1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": ".68", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> C1=CC=C(C2=C3C=CC=CC3=NN2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "3.79", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> O=C1C(CC[S+]([O-])C2=CC=CC=C2)C(=O)N(C2=CC=CC=C2)N1C1=CC=CC=C1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "-.51", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2)=NC2=C(N)N=CN=C21 </SMILES> .", |
| "input": "", |
| "output": "2.39", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> COC1=CC2=NC=NC(NC3=CC(NC(=O)C4=CC=NC(N5CCOCC5)=C4)=CC=C3C)=C2C=C1OCCN(C(C)C)C(C)C </SMILES> ?", |
| "input": "", |
| "output": "3.5", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> COCC1=C(C(C)C)N=C(C(C)C)C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C1C1=CC=C(F)C=C1 </SMILES> .", |
| "input": "", |
| "output": "1.72", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> COC1=CC(N2N=NC3=C(SC(C4=CC=C(Cl)C=C4)=C3)C2=O)=CC=C1N1CC[C@@H](O)C1 </SMILES> ?", |
| "input": "", |
| "output": "3.15", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CCOC(=O)C1(C2=CC=CC(O)=C2)CCCN(CC2CC2)C1 </SMILES> ?", |
| "input": "", |
| "output": "1.89", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> NC(=O)NC1=C(C(=O)N[C@H]2CCCNC2)C=C(C2=CSC=C2)S1 </SMILES> ?", |
| "input": "", |
| "output": "1.06", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> C[C@@H](NC(=O)[C@H]1CCCCN1)C1=CC=C(NC2=NC=C3C=C(C4=CC=NC=C4)C=CC3=N2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.15", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC(=O)NC[C@H]1CN(C2=CC=C(N3CCOCC3)C(F)=C2)C(=O)O1 </SMILES> .", |
| "input": "", |
| "output": ".67", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=CC=C(S(=O)(=O)N2N=CC3=CC=CC=C3B2O)C=C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": ".05", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC1=CC(C)=C2C(=N1)SC1=C(N3CCN(C)CC3)N=CN=C12 </SMILES> .", |
| "input": "", |
| "output": "3.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1=NN(C2=CC=CC=C2)C(NC(=O)NC2=CC=C(Cl)C=C2)=C1 </SMILES> ?", |
| "input": "", |
| "output": "4.15", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C1C=C(N2CCOCC2)OC2=C(C3=CC=CC4=C3SC3=C4CCCC3)C=CC=C12 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "4.1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CC(C)C1=CC=CC=C1CC1=CC(C(=O)NC2=CC=C(S(=O)(=O)C3=CC=CC=C3C(C)(C)C)C=C2)=C(O)C(O)=C1O </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.44 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> NC1=NNC(N)=C1CC1=CC=C2OCOC2=C1 </SMILES> ?", |
| "input": "", |
| "output": ".47", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> CN1C(N)=NC(CCC2=CC=C3C=CNC3=C2)=CC1=O </SMILES> ?", |
| "input": "", |
| "output": "2.1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> CCNC1=NC2=CC=CC=C2C(C2=CC=CC=C2)=NC1C1=CC=CS1 </SMILES> ?", |
| "input": "", |
| "output": "3.98", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CN(C)C(=O)C(CCN1CCC(O)(C2=CC=C(Cl)C=C2)CC1)(C1=CC=CC=C1)C1=CC=CC=C1 </SMILES> .", |
| "input": "", |
| "output": "3.47", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> COC1=CC=C2CC3C4C=CC(O)C5OC1=C2C45CCN3C </SMILES> ?", |
| "input": "", |
| "output": ".8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN(C)C1=NC(CC2=CC=C(NC(=O)C3=CC=C(C(F)(F)F)C=C3)C=C2)=NC(N(C)C)=C1CC(=O)O </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.46", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> C1=CC=C2SC(C3CCCNC3)=NC2=C1 </SMILES> ?", |
| "input": "", |
| "output": "1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> NC1=NN=C(CCSCCC2=NN=C(NC(=O)CC3=CC=CC=C3)S2)S1 </SMILES> ?", |
| "input": "", |
| "output": "2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> COC1=CC2=NC=NC(NC3=CC(Cl)=CC=C3F)=C2C=C1OCCCN1CCOCC1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "3.4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> NC1(C2=CC=C(C3=NC=C4N=CC=CC4=C3C3=CC=CC=C3)C=C2)CCC1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> COC1=CC=CC([C@H](O)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC </SMILES> ?", |
| "input": "", |
| "output": "1.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 </SMILES> .", |
| "input": "", |
| "output": "3.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> O=C(NCC12CC3CC(CC(C3)C1)C2)C1=CC=NC(NCC2CCNCC2)=C1Cl </SMILES> .", |
| "input": "", |
| "output": ".6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> O=C(O)C(C1=CC=CC=C1)N1CCCC(CN2CCC(OC3=CC=C(Cl)C(Cl)=C3)CC2)C1 </SMILES> ?", |
| "input": "", |
| "output": "2.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> O=C(NCCCNC1=NC(NC2=CC=CC(NC(=O)N3CCCC3)=C2)=NC=C1Br)C1=CC=CS1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 4.13 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CN1CCC(C#N)(C2=CC=CC3=CC=CC=C23)CC1 </SMILES> .", |
| "input": "", |
| "output": "2.73", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CCCCC(O)C1=C(CCC2=CC=CC=C2)C2=CC(C(=O)O)=C(C)C=C2N1 </SMILES> .", |
| "input": "", |
| "output": "2.59", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C1NC(=O)/C(=C/C2=CC=C3OC(F)(F)OC3=C2)S1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "2.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> O=S(=O)(NCC(C1=CC=CC=C1)N1CCCCCC1)C1=CC=C(Br)S1 </SMILES> .", |
| "input": "", |
| "output": "3.52", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC(=O)NC1=CC=C(CNC2=C3C(OC4=CC=CC=C4)=NC=CC3=NN2)C=C1 </SMILES> .", |
| "input": "", |
| "output": "3.03", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> N#CC1=CC=CN=C1C1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1 </SMILES> .", |
| "input": "", |
| "output": "1.58", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(O)(C(=O)NC1=CC=C(S(=O)(=O)C2=CC=NC=C2)C=C1)C(F)(F)F </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "2.15", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCC1=C(Cl)C2=C(N3CC[C@@H](N)C3)N=C(SC3=CN=C4C=CC=[N+]([O-])C4=C3)N=C2N1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> O=C(OC1=CC=C2C(=O)CCOC2=C1)C1=CC=CC=C1 </SMILES> .", |
| "input": "", |
| "output": "3.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> O=C1C=C(N2CCOCC2)OC2=C(C3=CC=CC(C4=CSC=C4)=C3)C=CC=C12 </SMILES> .", |
| "input": "", |
| "output": "4.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=NN(C)C2=CC(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)=CC=C12 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "2.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC1=CC(N)=NC(CCNC(=O)C2=CC=C(C#N)C=C2)=C1 </SMILES> .", |
| "input": "", |
| "output": "1.62", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C(NNC1=CC=CC(Cl)=C1)C1=CC=CN=C1Cl </SMILES> .", |
| "input": "", |
| "output": "1.87", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "3.02", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> NC1=NC(N)=C2N=C(CO)C=NC2=N1 </SMILES> .", |
| "input": "", |
| "output": "-.45", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> COC1=CC=C2N=CC(F)=C(CCN3CCC(NCC4=CC=C5OCC(=O)NC5=N4)CC3)C2=N1 </SMILES> ?", |
| "input": "", |
| "output": "1.78", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC(O)C(C)OC(=O)[C@@H]1CC2C3=CC=CC4=C3C(=CN4C(C)C)CC2N(C)C1 </SMILES> .", |
| "input": "", |
| "output": "2.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> CN1CCC(NC(=O)C2=CC=C(OC3=CC=C(C#C[C@]4(O)CN5CCC4CC5)C=C3)C=C2)CC1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(=O)NC[C@H]1CN(C2=CC=C(N3CC4=CC=NC=C4C3)C(F)=C2)C(=O)O1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "3.02", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> N#CC1=CC=C(NC(=O)NC2=CC=CC=C2Br)C2=C1NN=N2 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.64", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC(C)C1=CC=CC=C1NC1=NC(SCC2=CC=CS2)=NN1 </SMILES> .", |
| "input": "", |
| "output": "4.21", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CN1CC(=O)N2[C@H](C3=CC=C4OCOC4=C3)C3=C(C[C@@H]2C1=O)C1=CC=CC=C1N3 </SMILES> .", |
| "input": "", |
| "output": "2.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCCCNC1=NC(SCCC)=NC2=C1N=NN2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "3.07", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> COC1=CC(NC2=NC=C(C)S2)=NC(N[C@@H](C)C2=NC=C(F)C=N2)=N1 </SMILES> ?", |
| "input": "", |
| "output": "2.99", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> COC1=CC=C(Cl)C=C1NC(=O)NC1=CN=CC=N1 </SMILES> ?", |
| "input": "", |
| "output": "3.63", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCN1CCC[C@H](CN2CCN(C(=O)NC3=CC=C(Cl)C(Cl)=C3)CC2)C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.86", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(NC1=CC=C(Cl)C(S(=O)(=O)N2CCNCC2)=C1O)NC1=CC=CC(F)=C1Cl </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "2.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CCCSC1=NC=CC=C1C(=O)N(C)C1CCOCC1 </SMILES> ?", |
| "input": "", |
| "output": "1.63", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN1N=CN=C1COC1=NN2C(C3=CC(F)=CC=C3F)=NN=C2C=C1C(C)(C)C </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2.4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2)=CC=C1CN1C=NC2=CC=C(NC(=O)CC3CCCC3)C=C21 </SMILES> .", |
| "input": "", |
| "output": ".9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> COC1=CC=C(C2=CSC(N(CCCN3CCOCC3)C(=O)C3=CC=CO3)=N2)C=C1 </SMILES> .", |
| "input": "", |
| "output": "3.34", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CCCC1=NC2=C(C)C=C(C3=NC4=CC=CC=C4N3C)C=C2N1CC1=CC=C(C2=CC=CC=C2C(=O)O)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.21", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC1=CNC(C2=CN=C(NCCNC3=CC=C(C#N)C=N3)N=C2C2=CC=C(Cl)C=C2Cl)=N1 </SMILES> .", |
| "input": "", |
| "output": "3.86", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> O=C(CN1CCOCC1)NC1=CC=C(C2=CC=CC3=C2OC(N2CCOCC2)=CC3=O)C=C1C1=CC=CC=C1 </SMILES> ?", |
| "input": "", |
| "output": "3.4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> NC1=NC(OCC2=NC=CS2)=NC2=C1N=CN2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O </SMILES> ?", |
| "input": "", |
| "output": ".47", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> COC1=CC2=NC=C(C(N)=O)C(NC3=CC=C(F)C=C3F)=C2C=C1NCCN1CCOCC1 </SMILES> .", |
| "input": "", |
| "output": "2.68", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)C(C)C)=CS1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "4.3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> O=S(=O)(NC1=CC=CN=C1)C1=CC=C2OCCOC2=C1 </SMILES> ?", |
| "input": "", |
| "output": "1.34", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CC1=CC(C)=CC(C2=C(O)N=C3C=C(Cl)C(C(=O)NC4=CC=NC=N4)=CC3=C2OCCC2CCCCN2)=C1 </SMILES> ?", |
| "input": "", |
| "output": "1.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1=NC=C(C2=NC(NC3=CC=C(C(=O)N4CCCN(C)CC4)C=C3)=NC=C2F)N1C(C)C </SMILES> .", |
| "input": "", |
| "output": "2.02", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(C)C(NC(=O)CN1C(C2=CC=CC=C2)=CC=C(NC(=O)NCC2=CC=[N+]([O-])C=C2)C1=O)C(=O)C(F)(F)F </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.13", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(COC1=CC=CC=C1)C1=CC=CC=C1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2.87", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC1=C(C2=C3C(=O)N(C)C(=O)N(CC4CC4)C3=NN2CC2=CN(C)C3=CC=C(Cl)C=C23)C=C(S(C)(=O)=O)O1 </SMILES> .", |
| "input": "", |
| "output": "4.48", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C1=NC(N2CCCCC2)=C2N=CNC2=N1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "1.84", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(C)(C)NS(=O)(=O)C1=CN=CC(C2=CN3N=C(NC(=O)NCC(=O)N4CCOCC4)N=C3C=C2)=C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": ".96", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CN1CC2=C(N)C=CC=C2[C@H](C2=CC=CC=C2)C1 </SMILES> .", |
| "input": "", |
| "output": "2.11", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC1=CC(C)=C2C(N)=C(C(=O)NC3CC3)SC2=N1 </SMILES> .", |
| "input": "", |
| "output": "2.53", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=CC=C(S(=O)(=O)NC2=C(C(=O)N[C@@H](C)C(C)(C)C)C(C)=NN2C2CCC2)C=C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.57", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> O=C1NCCC2=C1C=C(C1=CC=NC=C1)N2 </SMILES> ?", |
| "input": "", |
| "output": "1.49", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCCN(CCC)C(=O)C1=CC=CC(C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](O)CNC2CC3=CC=CC=C3C2)=C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "3.3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN1C=C(C2=CC=CC(C[C@H](NC(=O)C3=CC(C(C)(C)C)=NN3C)C(=O)NCC#N)=C2)C=N1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "2.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C </SMILES> .", |
| "input": "", |
| "output": "2.63", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> C1=CSC(CN2N=NN=C2CN2CCN(C3=NC4=CC=CC=C4S3)CC2)=C1 </SMILES> ?", |
| "input": "", |
| "output": "3.65", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> O=C1CCOC2=NC(CCC3=CC=CC=C3)=CC=C12 </SMILES> ?", |
| "input": "", |
| "output": "2.5", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> N=C(N)N1CCC2=CC=CC=C2C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "-1.01", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> FC(F)C1=NC2=CC=CC=C2N1C1=NC(N2CCOCC2)=NC(N2CCOCC2)=N1 </SMILES> .", |
| "input": "", |
| "output": "3.04", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> COC1=CC=C([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)C4=CC=CC(C(F)(F)F)=C4)C3)CC2)C=N1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 1.72 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=CC(C)=C(CNC(=O)C2=CC(C3CC3)=NC3=C2C=NN3C(C)C)C(O)=N1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "3.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CN1C=NC(C2=CC=CC=C2)=C1/C=C/C1=CC=NC(N)=N1 </SMILES> .", |
| "input": "", |
| "output": "2.61", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> CC(C)C(NC(=O)CN1C(C2=CC=CC=C2)=CC2=C(O)N=C(O)N=C2C1=O)C(=O)C(F)(F)F </SMILES> ?", |
| "input": "", |
| "output": "1.88", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> COC1=CC(N2CCN(C(C)=O)CC2)=CC=C1NC1=NC=C(Cl)C(C2=CN=C3C=C(N4CCCC4)C=CN23)=N1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "3.5", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 </SMILES> .", |
| "input": "", |
| "output": "2.98", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC=C(N2C=NC3=CC(NS(=O)(=O)C4=CC=CC=C4)=CC=C32)C=C1 </SMILES> .", |
| "input": "", |
| "output": "3.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> O=C1CCOC2=NC(COC3=CC=CC=C3)=CC=C12 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 2.3 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CC(=O)N[C@@H]1CCN(C2=CC=C(NC3=NC=C(F)C(C4=CN=C(C)N4C(C)C)=N3)C=C2)C1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.3 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN1CCC(OC2=CC=CC3=NC=NC(NC4=CC=C(OCC5=CN=CC=N5)C(Cl)=C4)=C23)CC1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "3.21", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(OC1=CC=CC=C1O)C1=CC=CC2=CC=CC=C12 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "4.4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C(CC1CCN(CC2=CN(C3=CC=C(C(F)(F)F)C=C3)C=C2)CC1)N(CCCO)CC1=CC=C(F)C=C1 </SMILES> .", |
| "input": "", |
| "output": "3.04", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> C[C@H]1C[C@@H](NS(=O)(=O)C2=CC(Br)=CC=C2Br)CN1C#N </SMILES> .", |
| "input": "", |
| "output": "2.13", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN1C2CCC1CC(OC(=O)C(CO)C1=CC=CC=C1)C2 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "-.09", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C(NC1=CC=CC(O)=C1)C1=CC=C(OCCCN2CCCC2)C=C1OCC1=CSC=N1 </SMILES> .", |
| "input": "", |
| "output": "1.56", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> NC1=NC=NC2=C1N=C(C1=C(C3=CC=CC=C3)N=CN1C[C@H]1CCCO1)S2 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "2.65", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> COC1=CC2=C(C=C1C1=C(C)ON=C1C)N=CC1=C2N([C@H](C)C2=CC=CC=N2)C(=O)N1 </SMILES> ?", |
| "input": "", |
| "output": "3.15", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CC(C)CN1C(=O)N(C)C(=O)C2=C1SC(CC1=CN=CC3=CC=CC=C13)=C2C(=O)N1CC[C@@H](O)C1 </SMILES> ?", |
| "input": "", |
| "output": "1.74", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CNC1=NC2=NC=CC=C2C(C2=CC=CS2)=NC1C1=CC=CS1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "2.63", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> NC(=O)C1=CN=CC(C2=CC=C([C@H]3CC[C@H](CC(=O)O)CC3)C=C2)=C1 </SMILES> ?", |
| "input": "", |
| "output": ".22", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> O=C1NC2=C(O)C=CC([C@@H](O)CNCCC3=CC=CC(C4=CC=CC(CNCC5=CC=CC=C5)=C4)=C3)=C2S1 </SMILES> ?", |
| "input": "", |
| "output": "2.32", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C(C1=CC(CC2=NNC(=O)C3=CC=CC=C23)=CC=C1F)N1CCN(C(=O)C2CCCO2)CC1 </SMILES> .", |
| "input": "", |
| "output": ".9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> FC(F)(F)C1=NN=C2C=CC(NCN3N=NC4=CC=CC=C43)=NN12 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "2.34", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> C1=CC=C([C@H]2CN3CCSC3=N2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": ".81", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> COC1=CC(F)=CC=C1C1=CN=CC(CNC[C@@H]2CCCO2)=N1 </SMILES> ?", |
| "input": "", |
| "output": "2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> O=C(NC1=CC(C2=CC=NC(NC3=CC=CC=C3)=C2)=CC=N1)C1CCOCC1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.7 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> COC1=CC=CC(OC)=C1C1=CC=C(C[C@H](NC(=O)C2=C(Cl)C=CC=C2Cl)C(=O)O)C=C1 </SMILES> .", |
| "input": "", |
| "output": "-.27", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC1=NC(C2=CC=C(CN3CCC(N4C(=O)NC5=CC=CC=C54)CC3)C=C2)=C(C2=CC=CC=C2)NC1=O </SMILES> .", |
| "input": "", |
| "output": "3.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CN1C(CN2CCC(C3=CC=CC=C3)CC2)=NC2=CC=CC=C21 </SMILES> .", |
| "input": "", |
| "output": "3.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1C1=CC=CC2=C1OC(C)=CC2=O </SMILES> ?", |
| "input": "", |
| "output": "2.63", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC1=CC=C(CO)C=C1N(C)C1=CC=NC(NC2=CC(CN3CCOCC3)=CC(N3CCOCC3)=C2)=N1 </SMILES> .", |
| "input": "", |
| "output": "3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> NC1(C(=O)NC(C2=CC=C(Cl)C=C2)C2CC2)CCN(C2=NC=NC3=C2C=CN3)CC1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "3.4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COCCN1CCC(CC2=CC=C(C(=O)NCC3=CN=C(C#N)N=C3NCC(C)(C)C)C=C2)CC1 </SMILES> .", |
| "input": "", |
| "output": "3.5", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> N#CC1=CC=C(C2=CSC(NC3=CC=C(O)C=C3)=N2)C=C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "4.1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> O=C(C1=CC=C(F)C=C1)C1CCN(C(=O)N2CCOCC2)CC1 </SMILES> ?", |
| "input": "", |
| "output": "1.61", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> NS(=O)(=O)C1=CC=C2NC(C3=CC=CC4=CC=CC=C34)C3CC=CC3C2=C1 </SMILES> ?", |
| "input": "", |
| "output": "1.9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> NC1=C2CCCCC2=NC2=CC=CC=C12 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is .38 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(C)C(NC(=O)CN1C(C2=CC=CC=C2)=CC=C(NC(=O)OCC2=CC=CC=N2)C1=O)C(=O)C(F)(F)F </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "1.91", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> COC1=CC=C(N(C(=O)C2=CC=CC=C2)C(C(=O)NC[C@@H](C)O)C2=CC=CC=C2F)C(OC)=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.55", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CC1=CC=C(CCCOCCS(=O)(=O)CCCNCCC2=CC=C(O)C3=C2SC(O)=N3)S1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 2.41 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> O=C(NCC12CC3CC(CC(C3)C1)C2)C1=CC(CN2C[C@@H]3C[C@H]2CN3)=CC=C1Cl </SMILES> .", |
| "input": "", |
| "output": "1.45", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCOC(=O)NC1=CC=CC([C@@H](C2=CC=C(C(=O)N3CCC3)C=C2)N2CCN(CC3=CC=CN=C3)CC2)=C1 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "3.02", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)C1=CC=NC2=CC=C(OC)C=C12 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2.26", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> COC1=CC=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1OC </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2.81", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(O)COC1=CC=C(C(F)(F)F)C=C1C1=CC=CC=C1C1=CC=CC=C1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "1.38", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> O=C(C1=CC=CC=C1)C(O)(CN1CCCCC1)C1=CC=CC=C1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.41 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> O=C(NC1=CC=NC=C1)C1=CC=CC2=CC=CC=C12 </SMILES> .", |
| "input": "", |
| "output": "3.1", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> NC1=CC=C2NC(CC3=CC=C(OC4=CC=CC=C4)C=C3)=NC2=C1 </SMILES> ?", |
| "input": "", |
| "output": "3.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> O=C1CCOC2=NC(/C=C/C3=CC=CC=C3)=CC=C12 </SMILES> ?", |
| "input": "", |
| "output": "3.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> C[C@@H](NC(=O)C1CCCCN1C)C1=CC=C(NC2=NC=C3C=C(C4=CC=NC=C4)C=CC3=N2)C=C1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.34 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> O=C(O)C1=CC=CC=C1C1=C2C=CC(=O)C=C2OC2=CC(O)=CC=C12 </SMILES> .", |
| "input": "", |
| "output": "0", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(NC(=O)C1(N)CCN(C2=NC=NC3=C2C=CN3)CC1)C1=CC=CN=C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> NC1(C2=CC=C(C3=NC=C4C=CC=CC4=C3C3=CC=CC=C3)C=C2)CCC1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "3.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C(NC1=CC=C(N2CCOCC2)C=N1)C1=NN=C(NC2=CC=CC=C2F)O1 </SMILES> .", |
| "input": "", |
| "output": "2.4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> NC1=CC=CC(CCC2=CC=C3C=CNC3=C2)=N1 </SMILES> .", |
| "input": "", |
| "output": "2.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1(C)OC2=NC=NC(N)=C2N=C1C1=CC=C([C@H]2CC[C@H](CC(=O)O)CC2)C=C1 </SMILES> .", |
| "input": "", |
| "output": "1.32", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CCCSC1=NC(NC)=CC=C1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.27 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> COC1=CC=C(CNC(=O)CSC2=NC3=CC=CN=C3S2)C=C1 </SMILES> .", |
| "input": "", |
| "output": "2.5", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> O=S(=O)(CCCOCCC1=NC=CC2=CC=CC=C12)CCNCCC1=CC=C(O)C2=C1SC(O)=N2 </SMILES> ?", |
| "input": "", |
| "output": "2.35", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the logD at pH 7.4 (the octanol/water distribution coefficient) associated with <SMILES> O=C(N[C@@H](CC1=CC=CC=C1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)C1=CC2=CC(Cl)=CC=C2N1 </SMILES> ?", |
| "input": "", |
| "output": "2.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(=O)NC1=CC=C2C=CN(C3=NC4=C(C#N)C=NN4C(NCCN4CCCC4)=C3)C2=C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "2.24", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> ClC1=CC=CC(C2=CN=C3C=CC(NC4CCOCC4)=NN23)=C1 </SMILES> ?", |
| "input": "", |
| "output": "4.3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> COC1=CC=C(OC)C(C2=C(F)C=CC3=C(N)C(C(=O)NC4CC4)=NN=C23)=C1 </SMILES> .", |
| "input": "", |
| "output": "3.47", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> C1=CC=C(C2=CC(NCCCCNC3=CC(C4=CC=CC=C4)=NC4=CC=CC=C34)=C3C=CC=CC3=N2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "3.65", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C1NN(C(C2=CC=CC=N2)C2CCCC2)C(=O)C2=C(O)C3=CC=C(Cl)C=C3N=C12 </SMILES> .", |
| "input": "", |
| "output": "1.9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> FC(F)(F)C1=NN=C2C=CC(N3CCCCCC3)=NN12 </SMILES> .", |
| "input": "", |
| "output": "3.29", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1C1=CC=CC2=NON=C12 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.77 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> C1=CC=C(C2=NNC(C3=CC=NC=C3)=N2)N=C1 </SMILES> .", |
| "input": "", |
| "output": "1.48", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C(C1=CC=C(C2=CC=C(Cl)C=C2)O1)N(CC1=CC=CC=N1)C1=CC=C(N2CCNCC2)C=C1 </SMILES> .", |
| "input": "", |
| "output": "3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CC(C)NC[C@@H](C(=O)N1CCN(C2=NC=NC3=C2[C@H](C)C[C@H]3O)CC1)C1=CC=C(Cl)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "1.3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C21)C(C)C </SMILES> ?", |
| "input": "", |
| "output": ".2", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> CNC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=[N+]([O-])C1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "2.41", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCC(C1=CC=CN=C1)N1NC(=O)C2=NC3=CC(Cl)=CC=C3C(O)=C2C1=O </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": ".7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> NC1=CC(C(F)(F)F)=C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)C=N1 </SMILES> ?", |
| "input": "", |
| "output": "2.7", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> NC(=O)C1=C(NC(=O)NCCCCN2CCCC2)SN=C1OCC1=C(F)C=C(Br)C=C1F </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2.5", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCCN[C@H]1CCC2=C(C1)SC(N)=N2 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "3.15", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(C)C2=CC=C(C(=O)NCCC3=CC=CC=C3)C=C12 </SMILES> .", |
| "input": "", |
| "output": "2.51", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> CC1=CC=C(C2=CC(C(=O)N3CCOCC3)=C3C=C(C)C=CC3=N2)C=C1 </SMILES> .", |
| "input": "", |
| "output": "3.6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> CS(=O)(=O)C1=CC=C([C@H](CC2CCCC2)C(=O)NC2=NC=CS2)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "3.88", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CC(C)CN1C(=O)N(C)C(=O)C2=C1SC(CC1=CC=CC=C1C(F)(F)F)=C2C(=O)N1C[C@H](O)CO1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.15 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "At pH 7.4, what is the logD value (the octanol/water distribution coefficient) of <SMILES> O=S(=O)(NC1=CC=CN=C1)C1=CC=CS1 </SMILES> ?", |
| "input": "", |
| "output": ".54", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> COC1=CC=C(CC(=O)NC2=NC3=CC=CC=C3N2)C=C1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2.9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> O=C(O)C1=C(SC2=CC=CC=C2)C2=CC(Cl)=CC=C2N1CC1=CC=C(Cl)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "2.96", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(NC1=CC=CC=C1C1=CC=CC=C1)OC1CCN(CCCCCCCCCNC[C@H](O)C2=CC=C(O)C3=C2C=CC(=O)N3)CC1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2.16", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> CC(C)(C)OC(=O)N1CCC(C2=NC=C(OCC3=CC=C(S(C)(=O)=O)C=C3)C=N2)CC1 </SMILES> .", |
| "input": "", |
| "output": "2.8", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCNC3)=C21 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is .6 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> COC1=CC2=NC(N3CCN(C(=O)C4CCCO4)CC3)=NC(N)=C2C=C1OC </SMILES> .", |
| "input": "", |
| "output": ".9", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What is the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> C1=CC2=C(C=C1C1=CN=C3CCCN13)OCCO2 </SMILES> ?", |
| "input": "", |
| "output": "2.33", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Predict the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for <SMILES> COC1=CC(C2=CC3=CC=CC=C3N2)=N/C1=C\\C1=C(C)C=C(C)N1 </SMILES> .", |
| "input": "", |
| "output": "2.55", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Provide the logD (the octanol/water distribution coefficient) at pH 7.4 of <SMILES> COC1=CC=C(C2=[N+](C3=CC=CC=C3)SC(N)=N2)C=C1 </SMILES> .", |
| "input": "", |
| "output": "2.19", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C1C2=CC=CC=C2N=C2OCCN21 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": ".6", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "What value does the octanol/water distribution coefficient (logD at pH 7.4) have for <SMILES> O=S(=O)(C1=CC=CC=C1C1=CC=C(CNC2CCOCC2)C=C1)N1CCCC1 </SMILES> ?", |
| "input": "", |
| "output": "1.4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC1=CC=C(C2=NN=C(N3CCN(C(=O)C4=CC=CO4)CC3)C3=CC=CC=C23)C=C1 </SMILES> .", |
| "input": "", |
| "output": "3.78", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> NC1=NC(C2=CC=CC(C3=CN=CN=C3)=C2)(C2=CC=NC(C(F)(F)F)=C2)C2=CC=CC(F)=C12 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 3.4 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> NC1=CC=C(N=NC2=CC=CC=C2)C(N)=N1 </SMILES> .", |
| "input": "", |
| "output": "3.22", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "For this molecule <SMILES> NC1=NC(NCC2=CC=CC=C2)=NC2=C1N=C(O)N2CC1=CC=CC=C1 </SMILES>, predict the octanol/water distribution coefficient (logD at pH 7.4).", |
| "input": "", |
| "output": "3.69", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C(O)C1=CC=C(C2=CC=C(Cl)C(C(=O)NCC34CC5CC(CC(C5)C3)C4)=C2)C=C1 </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "2.48", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Could you provide information on the octanol/water distribution coefficient (logD) of <SMILES> O=C(CCC1=CC=CC=C1O)NC1=CC=CC=C1 </SMILES> under pH 7.4?", |
| "input": "", |
| "output": "Sure. The value is 2.71 .", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CC(C)N(CCCNC(=O)NC1=CC=C(C(C)(C)C)C=C1)C[C@H]1O[C@@H](N2C=CC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O </SMILES> .", |
| "input": "", |
| "output": "2.4", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCC3=CC=CC=C3)C[C@H]21)C1CCCCC1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "2.47", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN1C(=O)N(CC2=CC=C(Br)C=C2)C2=CC=CC=C21 </SMILES> What is the logD (the octanol/water distribution coefficient) at pH 7.4 for the given molecule?", |
| "input": "", |
| "output": "2.81", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Please predict the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> O=C1CN(C(=O)C2=CC=CO2)C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N1 </SMILES> .", |
| "input": "", |
| "output": "3", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> O=C1CN(C(=O)C2=CC=CC=C2)C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N1 </SMILES> What is the octanol/water distribution coefficient logD under the circumstance of pH 7.4 for the molecule given above?", |
| "input": "", |
| "output": "3.31", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=NC(Cl)=C(Cl)N1CC1=C(C(=O)N2CC[C@@H](O)C2)C2=C(S1)N(CC(C)C)C(=O)N(C)C2=O </SMILES> Please predict the octanol/water distribution coefficient (logD at pH 7.4) for the molecule given above.", |
| "input": "", |
| "output": "1.61", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me the octanol/water distribution coefficient (logD at pH 7.4) of <SMILES> CCN(C(=O)C1=C(NS(=O)(=O)C2=CC=C(C3=CN=CO3)C=C2)N(C2=CC=CC=C2)N=C1)C1CCCCC1 </SMILES> .", |
| "input": "", |
| "output": "1.46", |
| "metadata": { |
| "task": "property_prediction-lipo", |
| "split": "SMolInstruct" |
| } |
| } |
| ] |
