| [ |
| { |
| "instruction": "Can <SMILES> CC(=O)OC1/C=C/C(C)=C/CC(O)/C=C/C(C)=C/C(NC(=O)C(C)=O)C2(C)C(=O)OC(C1)C(C)C2=O </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> O=C(CN1CC[C@H](C2=CC=C(F)C=C2)[C@@H](COC2=CC=C3OCOC3=C2)C1)C1=CC=C(F)C=C1 </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CNCC[C@@H](O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CN1CCN(C2=C3C=CC=CC3=NC3=CC=C(Cl)C=C3N2)CC1 </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> O=C1NCN(C2=CC=CC=C2)C12CCN(CCCOC1=CC=C(F)C=C1)CC2 </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3C=CCC=C3)C2SC1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC(CN(C)C)CN1C2=CC=CC=C2S(=O)(=O)C2=CC=CC=C21 </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCOC1=CC(N)=C([N+](=O)[O-])C=C1C(=O)NC1CCN(CC2CC=CCC2)CC1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@@H]2C(=O)N1CCCCN1CCN(C2=NC=CC=N2)CC1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> COC1=CC=C2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3OC1=C24 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> NN1C=NC2=CC3=CC=CC=C3C=C2C1=O </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@H]4C(O)CC3(C)[C@]2(C(=O)CO)O1 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12 </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCN(CC)C1=NC2=C(S1)C1=C(O)C3=C(O)C(C)=C4O[C@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N1)C(=O)C4=C32 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CN1N=C(C2=CC=CN=C2)N=C1C1=CC=CC=C1CO </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N)C4=CC=CC=C4)C3SC2)S1 </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> COC1=CC(C(=O)OCCN2CCN(CCCN3C4=CC=CC=C4SC4=CC=C(Cl)C=C43)CC2)=CC(OC)=C1OC </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> OC(CN1C=CN=C1)C1=CC=C(CCC2=CC=CC=C2)C=C1 </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC(=O)OC1CC[C@@]2(C)C([C@@H]1Br)[C@H](Br)C[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CC1C1=CC=NC=C1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=NN1CCN(C)CC1)=C(O)C4=C3C2=O </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CN=C1CN(O)C(C2=CC=CC=C2)=C2C=C(Cl)C=CC2=N1 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> COC1=CC(C(=O)N2CCOCC2)=CC(OC)=C1OC </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CCC(=O)N(C1=CC=CC=C1F)C1(C2=CC=CC=C2)CCN(CCN2N=NN(CC)C2=O)CC1;[Cl-];[H+] </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> NC1[C@H]2CN(C3=NC4=C(C=C3F)C(=O)C(C(=O)O)=CN4C3=CC=C(F)C=C3F)C[C@@H]12 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> CN1CCN2C3=CC=CC=C3CN3C=CC=C3C2C1;O=C(O)/C=C\\C(=O)O </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> O=C(CC1=CC=C(Cl)C(Cl)=C1)N1CCC2=C(C=CS2)[C@H]1CN1CCCC1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> C/C=C/C=C/C1OC(O)(C(CC)C(=O)NC/C=C/C=C(\\C)C(OC)C(C)C2OC(/C=C/C=C/C=C(\\C)C(=O)C3=C(O)N(C)C=CC3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CNCCON=C1C2=CC=CC=C2C=CC2=CC=CC=C12 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> NC1=NC2=CC=C(OC(F)(F)F)C=C2S1;[Cl-];[H+] </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(O)COC2=CC=C(F)C=C2)CC1 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> CN(C)CC1COC2(O1)C1=CC=CC=C1COC1=CC=CC=C12 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> FC1=CC=C(C2=CC=C(CN3CCN(C4=CC=CC5=C4OC=C5)CC3)N2)C=C1 </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CN(C)CC1=CC=C(CSCCNC2=NC(=O)C(CC3=CC=C4C=CC=CC4=C3)=CN2)O1 </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> O=C1NC=C(F)C(=O)N1 </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC1=CC=CC(CC2=CN=CN2)=C1C </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> O=C(O)C1=C/C(=N\\NC2=CC=C(S(=O)(=O)NC3=CC=CC=N3)C=C2)C=CC1=O </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CN(C)CCN1CCN(C2=CC=CC(Cl)=C2)C1=O </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> S=P(N1CC1)(N1CC1)N1CC1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> NC1CCCC1C1=CC=CC=C1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2 </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> CN1CCC2=C(CC1)C1=CC(C#N)=CC=C1SC1=CC=CC=C21 </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C[C@@](O)([C@@H](OC(=O)C4=CC=CC=C4)[C@H]21)C3(C)C </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CN(C)C1=CC(C2=NNC(N)=N2)=CC=N1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COC2=CC=CC(OC)=C2C1;[Cl-];[H+] </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3O)C(O)=C1C2=O </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> C1=CC=C2C=C(COC3CCNCC3)C=CC2=C1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> O=C1N=CNC2=C1N=CN2[C@H]1CC[C@@H](CO)O1 </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC1CC(OC(=O)C2CCC(=O)N2)CC(C)(C)C1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> CC1=CC(NC(=O)C2=C(C)C=CC=C2C)=NO1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C2=CC=CC=C2)C(=O)C1=O;O </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CN(C)CCCN1C2=C(CCCCCC2)C2=CC=CC=C21 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C(=C\\NN1CCN(C5CCCC5)CC1)C(=O)C4=C3C2=O </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> O=C(OC1CN2CCC1CC2)C1=CC=CC=C1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3N=NC(C)=N3)CS[C@H]12)C1=CSC(N)=N1 </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> C[C@@H]1CC2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> O=C(O)CCC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)O1 </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <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(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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> O=C1C=CN(C2OC(CO)C(O)C2O)C(=O)N1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> NC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> CCCN1CC(NS(=O)(=O)N(CC)CC)CC2CC3=C(O)C=CC=C3CC21 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> OC1OC(COCCOC(O)C(Cl)(Cl)Cl)C(OC2OC(COCCOCCOC(O)C(Cl)(Cl)Cl)CC(OC(O)C(Cl)(Cl)Cl)C2O)C(OCCOCCOC(O)C(Cl)(Cl)Cl)C1O </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C45CC4CC[C@]5(C)[C@H]3CC[C@]12C </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> O=C1CN(O)C(C2=CC=CC=C2)=C2C=C(Cl)C=CC2=N1 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CN(C)CCON=C1C2=CC=CC=C2CCC2=CC=CC=C12 </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC1CN(CCCN2C3=CC=CC=C3C3=CC=CC=C32)CC(C)N1 </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> FC1=CC=C([C@@H]2CCNC[C@H]2COC2=CC=C3OCOC3=C2)C=C1 </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> CC1=CC=C2NC3CCN(C)CC3C2=C1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC1(C)CCN(C(=O)CC2=CC=C(Cl)C(Cl)=C2)[C@@H](CN2CCCC2)C1 </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCC1(C2=CC=CC=C2)C(=O)NC(=O)N(C(=O)C2=CC=CC=C2)C1=O </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> OCCN1CCN(CC/C=C2/C3=CC=CC=C3COC3=CC=C(Cl)C=C23)CC1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CN1CCN(C2=NC3=CSC=C3/C(=C/C#N)C3=CSC=C23)CC1 </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> COC1=CC=CC=C1N1CCN(CCCC(O)C2=CC=C(F)C=C2)CC1 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> C1=CC=C(NCCCOC2=CC=CC(CN3CCCCC3)=C2)N=C1 </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C2=CC=CC=C2C2=NNN=N2)C=C1 </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC(C)[C@@]1(O)CCN2C[C@@H]3C4=CC=CC=C4CCC4=CC=CC(=C43)[C@H]2C1 </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> NC1=CC=C(S(=O)(=O)C2=CC=C(N)C=C2)C=C1 </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> CC1=NN(C2=CC=CC=C2)C(=O)C1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> ON1CC(=NCC2CC2)N=C2C=CC(Cl)=CC2=C1C1=CC=CC=C1 </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> O=C(C1=CC=CC=C1)C1=CC=C2C(C(=O)O)CCN12 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> CN1[C@@H]2CC[C@H]1CC(NC(=O)C1=CN(C3CCCCC3)C3=CC=CC=C3C1=O)C2 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> COC1=CC(C(C)=O)=CC=C1OCCCN1CCC(C2=NOC3=CC(F)=CC=C23)CC1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> CCN1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCNCC3)N=C21 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> NC1=CC=CC(N2C=CC=CC2=O)=C1 </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC1=CC=NC2=C1NC(=O)C1=CC=CN=C1N2C1CC1 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> C[C@H]1C2=CC=CC=C2[C@@H](CCCN(C)C)C2=CC(C(F)(F)F)=CC=C21 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> NC(=O)CN1C(=O)C(C2=CC=CC=C2)C2=CC=CC=C21 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1 </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC1CCCC1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C(=O)C(NC(=O)C4=CC=C(O)C(CC=C(C)C)=C4)=C(O)OC3=C2C)OC1(C)C </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=CC=C21;[Cl-];[H+] </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC1=C[NH+]=[O+]C(C(N)CC(C)C(C)(C)N(C(C)(C)C)C(C)(N)N)=C1[O-] </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> CN(C)CCC1(C)OCCC2=C1C1=CC=CC=C1C2 </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <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> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC1=C2C(C3=CC=CC(Cl)=C3)=NCCN=C2N(C)N1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN51)C4=C3C2=O </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CO[C@@]1(NC(=O)CC2=CC=CS2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <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@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> COC1=CC=CC=C1N1CCN(CCC2=C(C3=CC=C(F)C=C3)NC(=O)O2)CC1 </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> CN(C)[C@@H]1C(=O)/C(=C(/O)NCNC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)C2=CC=CC=C2)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> COC1=CC2=C(C=C1OC)C(=O)C(CC1CCN(CC3=CC=CC=C3)CC1)C2;[Cl-];[H+] </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> NC(=O)C1=CC=C(F)C2=C1C[C@@H](N(C1CCC1)C1CCC1)CO2 </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> NS(=O)(=O)C1=CC=C(N2C(=O)CC(C3=CC=CC=C3)C2=O)C(Cl)=C1 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CN(C)CCCN1C2=CC=CC=C2C=CC2=C1C=CS2 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)C1=CC=CC=C1)N2C </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> OCCN1CCN([C@@H]2C[C@@H](C3=CC=C(F)C=C3)C3=CC=C(C(F)(F)F)C=C32)CC1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N)C=C2)CC1 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)C(=O)C1=O </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCC(=O)N(C1=CC=CC=C1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> O=C1NCN(C2=CC=CC=C2)C12CCN(CC1COC3=CC=CC=C3O1)CC2 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> CC1(C)OC(=O)NC2=CC=C(Br)C=C21 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> COC1=CC=CC(OC)=C1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> C1=CSC(CC2=CC=CC=C2OCC2CNCCO2)=C1;O=C(O)/C=C\\C(=O)O </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(/C(C)=N/NC(=O)C4=CC=CC=C4)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O)=C1C2=O;[Cl-];[H+] </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC1=C/C(O)CC(=O)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)/C=C\\C(=O)NC/C=C\\1 </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> ClC1=CC=CC(Cl)=C1NC1=NCCO1 </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> OCC1(CO)COC(C(Cl)(Cl)Cl)OC1 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> CN1C2=CC=CC=C2C(C2=CC=CC=C2F)=NCC1CNC(=O)C1=CSC=C1 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> CNC1CCC(C2=CC=CC=C2)C2=CC=CC=C21 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C3=C(C)ON=C3C3=CC=CC=C3Cl)[C@H]2SC1 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> CON=C(C#N)C1CN2CCC1CC2 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> O=C(O)CCCCC1SCC2NC(=O)NC21 </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC1=C2OC3=C(C)C=CC(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)=C3N=C2C(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)=C(N)C1=O </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> ClC1=CC=CC=C1C(C1=CC=CC=C1)(C1=CC=CC=C1)N1C=CN=C1 </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1;[Ca+2] </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4CC5=CC=CC=C5C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F;O </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> NC1=CC=C(C2=NC3=CC=C(O)C=C3S2)C=C1I </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> COC1=CC2=C(OCC2)C(CN[C@@H]2CCCN[C@H]2C2=CC=CC=C2)=C1 </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC(C)(C)N1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)CC1 </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CCC(=O)OC1CC(=O)OC(C)C/C=C/C=C\\C(O)C(C)CC(CC=O)C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)C1OC </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CN1CC[C@]23NC(=O)CC(C4=CC(Cl)=CC=C4O2)C3C1 </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> CNCCCN1CC2=CC=CC=C2CC2=CC=CC=C21 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> N=C1SCCN1C1=CC=C(Cl)C=C1N </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC </SMILES> pass through the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> C1=CC=C(C2CN=C3NCCN32)C=C1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CN1CCC(=C2C3=CC=CC=C3C(O)C3=CC=CC=C23)CC1 </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(=CNN1CCN(C)CC1)C(=O)C4=C3C2=O </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> NC(=O)C1=NN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC1(C2=CC=CC=C2)CC(=O)N(CN2CCOCC2)C1=O </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> NS(=O)(=O)C1=CC2=C(C=C1Cl)NC=NS2(=O)=O </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC1[C@H]2C(=O)C3=CC=C(O)C=C3[C@]1(C)CCN2CC1CC1 </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> COC1=CC(C(=O)/C=C/N2CC=CC2)=CC(OC)=C1OC </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> O=S(=O)(C1=CC=C2C=CNC2=C1)N1CCCC1CCN1CCC(OC2=CC=CC(Cl)=C2)CC1 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CN(C)[C@@H]1C(=O)/C(=C(/O)NC(C(=O)O)N2CCN(CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> CC1=CC=CC(O[C@H]2CCNC[C@H]2O)=C1C </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> CC(CC1=CC=CC=C1)N(C)CC1=CC=CO1 </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> OC1=CC=C2CC3NCCC4(CCCCC34)C2=C1 </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=CC(F)=CC=C2[C@@H]1C(C)C </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> CC/C(=C(/CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> NC1=CC=C(N=NC2=CC=CC=C2)C(N)=N1 </SMILES> ?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CN1CCN(C2=C(F)C=C3C(=O)C(C(=O)O)=CN4CCSC2=C34)CC1 </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is it likely for <SMILES> C/C(=C(/CCOC(=O)C1=CC=CC=C1)SS/C(CCOC(=O)C1=CC=CC=C1)=C(\\C)N(C=O)CC1=CN=C(C)N=C1N)N(C=O)CC1=CN=C(C)N=C1N </SMILES> to effectively traverse the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <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> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)C1=CC=NC2=CC=C(OC)C=C12 </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\\OC)[C@H](C)[C@@H](O)[C@]1(C)O </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> CC(=O)OCC(=O)[C@@]1(OC(=O)C2=CC=CO2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CCN(CC)C(=O)COC1=C2C3=C4O[C@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC(=C1)C(O)=C2C(O)=C4C)C3=O </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CC1=CN=C(N/C(O)=C2/C(=O)C3=CC=CC=C3S(=O)(=O)N2C)S1 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> OC1=CC=C2CC3N(CC4CCC4)CCC45C2=C1OC4C(O)CCC35O </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Would <SMILES> CC1=CC=C(CC2=CNC(NCCSCC3=CC=C(CN(C)C)O3)=NC2)C=N1 </SMILES> be able to successfully permeate the blood-brain barrier?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C(=O)CO)C[C@H]3OC3CC(N)CC(C)O3)C(O)=C1C2=O </SMILES> capable of crossing the blood-brain barrier (BBB)?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CN1CC2=C(C(=O)OC(C)(C)C)N=CN2C2=C(SC=C2)C1=O </SMILES> penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=CC=C(OCC5=CC=CC=C5)C5=C4[C@@]2(CCN3C)[C@H]1O5 </SMILES> demonstrate the potential for blood-brain barrier permeation (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> O=C1CN2C(=O)CCC2N1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> CCOC(=O)C1(C2=CC=CC=C2)CCC=CC1N(C)C;[Cl-];[H+] </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CCCC1(C)COB(C2=CC=C(C)C=C2)OC1 </SMILES> have the blood-brain barrier permeability (BBBP)?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) a property of <SMILES> CN1C=C(CCN2CCN(C3=CC=CC=C3Cl)CC2)C=N1 </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is blood-brain barrier permeability (BBBP) present in <SMILES> CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC(C=O)=C4C=C(OCCCl)CCC4(C)[C@@]3(F)C(O)CC12C </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> O=C1NC2=CC=CC=C2C(=O)N1CCCN1CCN(C2=CC=CC(Cl)=C2)CC1 </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does blood-brain barrier permeability (BBBP) apply to <SMILES> CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C </SMILES> ?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CCCN(CCC)C1CC2=C3C(=CC(O)=CC3=CC=C2)C1 </SMILES> have the ability to penetrate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> COC1=CC=C2OC3=CC=CC=C3C=C(N3CCN(C)CC3)C2=C1 </SMILES> permeate the blood-brain barrier?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-bbbp", |
| "split": "SMolInstruct" |
| } |
| } |
| ] |
