| [ |
| { |
| "instruction": "Do you think that <SMILES> C[NH+](C)CC/C=C1/C2=CC=CC=C2COC2=CC=C(CC(=O)[O-])C=C12 </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC1=CC=CC=C1N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2NC1C </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> CN(CCOC1=CC=C(CC2SC(=O)[N-]C2=O)C=C1)C1=CC=CC=N1 </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> [O-]N1C=CC=CC1=S </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> COC1=CC2=NC(N3CCN(C(=O)C4COC5=CC=CC=C5O4)CC3)=NC(N)=C2C=C1OC </SMILES> considered to be a toxic substance?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> CC1=CC(O)=C(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=N1 </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> CC(=O)/N=C1\\SC(S(N)(=O)=O)=NN1C </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC(CC1=CC=C2OCOC2=C1)[NH2+]CC(O)C1=CC=C(O)C(O)=C1 </SMILES> associated with harmful and toxic effects?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CN1CCC(CNC2=NN3C(C4=CC=CC(OC(F)(F)F)=C4)=CN=C3C=C2)CC1 </SMILES> Is it toxic?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O)C5=C4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5 </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> C[N+]1(C)CCC(=C(C2=CC=CC=C2)C2=CC=CC=C2)CC1 </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C21 </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> COC1=CC=C([C@@H]2SC3=CC=CC=C3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)C=C1 </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the substance <SMILES> O=C1CN=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N1CC1CC1 </SMILES> toxic for human?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the substance <SMILES> C[NH+]1CCC[C@H]1C1=CC=CN=C1 </SMILES> toxic for human?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> NC(N)=[NH+]CCN1CCCCCCC1 </SMILES> considered to be a toxic substance?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](C4=CC=CC=C4)[NH2+]C3(C)C)C(=O)N2[C@H]1C(=O)[O-] </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<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> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(S(=O)(=O)[N-]C(=O)NC2CCCCC2)C=C1 </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me if <SMILES> CC1(C)SC(C(NC(=O)CC2=CC=CC=C2)C(=O)NCCCCCC(=O)[O-])[NH2+]C1C(=O)[O-] </SMILES> is toxic.", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the substance <SMILES> CC1=CN=C(C(=O)NCCC2=CC=C(S(=O)(=O)[N-]C(=O)NC3CCCCC3)C=C2)C=N1 </SMILES> toxic for human?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC=C(OC)C(OC)=C2)C=C1OC </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> NC(N)=[NH+]CCCC(NC(=O)[C@H]([NH3+])CCC[NH+]=C(N)N)C(=O)N1CCCC1C(=O)N1C[C@H](O)CC1C(=O)NCC(=O)N[C@@H](CC1=CC=CS1)C(=O)N[C@@H](CO)C(=O)N1CC2=CC=CC=C2CC1C(=O)N1C(C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])C[C@@H]2CCCC[C@@H]21 </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C </SMILES> classified as a hazardous substance with documented toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the substance <SMILES> CCC1=CC=CC2=C1NC1=C2CCOC1(CC)CC(=O)[O-] </SMILES> toxic for human?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C[NH+]1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C32)C1 </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> C[NH+]1CCN(C2=[NH+]C3=CC(Cl)=CC=C3NC3=CC=CC=C23)CC1 </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the substance <SMILES> C[C@@H]1O[C@@]2(CS1)C[NH+]1CCC2CC1 </SMILES> toxic for human?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(N)=N1 </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me if <SMILES> CN(C(=O)CC(=O)N(C)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I </SMILES> is toxic.", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCCCC(F)(F)[C@@]1(O)CC[C@@H]2[C@H](CCCCCCC(=O)[O-])C(=O)C[C@H]2O1 </SMILES> considered to be a toxic substance?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H]([NH3+])CC2=CC=C3C=CC=CC3=C2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(OC5CCCC5)=CC=C4[C@H]3CC[C@@]21C </SMILES> considered to be a toxic substance?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> CCN1C=C(C(=O)[O-])C(=O)C2=CC=C(C)N=C21 </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> C[C@H](CC1=CC=C(O)C(O)=C1)[C@@H](C)CC1=CC=C(O)C(O)=C1 </SMILES> classified as a hazardous substance with documented toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> ClC1=C(NC2=[NH+]CCN2)C2=NSN=C2C=C1 </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=N[N-]2)C=C1)[C@H](C(=O)[O-])C(C)C </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C </SMILES> Is it toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1 </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> NC1=CC(N2CCCCC2)=NC(N)=[N+]1[O-] </SMILES> have documented toxicity in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> NC1=C2CCCCC2=[NH+]C2=CC=CC=C12 </SMILES> classified as a hazardous substance with documented toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the substance <SMILES> O=C1OCCN1/N=C/C1=CC=C([N+](=O)[O-])O1 </SMILES> toxic for human?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> COC1=CC(C[C@@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C(OC)=C3[C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CCCCC(=O)OCC(=O)[C@]1(O)CC2=C([O-])C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C([O-])=C2[C@@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1 </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> [NH2+]=C(NCCCCCCNC(=[NH2+])NC(=[NH2+])NC1=CC=C(Cl)C=C1)NC(=[NH2+])NC1=CC=C(Cl)C=C1 </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCC[NH+](CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1 </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me if <SMILES> CCC1(C2=CC=CC=C2)SCC(=O)NC1=O </SMILES> is toxic.", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC1=CC(C)=CC(OCC2CNC(=O)O2)=C1 </SMILES> associated with harmful and toxic effects?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> NC1=NC(NC2CC2)=C2N=CN([C@H]3C=C[C@@H](CO)C3)C2=N1 </SMILES> classified as a hazardous substance with documented toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> CC1=CC=NC2=C1NC(=O)C1=CC=CN=C1N2C1CC1 </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me if <SMILES> O=C1C2=CC=CC3=C2[C@H](CCC3)CN1[C@@H]1C[NH+]2CCC1CC2 </SMILES> is toxic.", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC1=NN=C(C(=O)NC(C)(C)C2=NC(C(=O)NCC3=CC=C(F)C=C3)=C([O-])C(=O)N2C)O1 </SMILES> classified as a hazardous substance with documented toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> C[C@H]1C[NH+](C[C@H](CC2=CC=CC=C2)C(=O)NCC(=O)[O-])CC[C@@]1(C)C1=CC=CC(O)=C1 </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> O=C1CN2CC3=C(C=CC(Cl)=C3Cl)[NH+]=C2N1 </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> C[N+]1(C)CCC(OC(=O)C(O)(C2=CC=CC=C2)C2CCCC2)C1 </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCCCCOC1=CC=C(C2=CC=C(C3=CC=C(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)C5=CC=C(O)C=C5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)C=C3)C=C2)C=C1 </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC(C)C1=NC(N(C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] </SMILES> considered to be a toxic substance?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCOCC1 </SMILES> classified as a hazardous substance with documented toxicity?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> O=C(C1=CC2=NON=C2C=C1)N1CCCCC1 </SMILES> classified as a hazardous substance with documented toxicity?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=CN=C(NC(=O)C2=C(O)C3=CC=CC=C3S(=O)(=O)N2C)S1 </SMILES> Is it toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> O=C1CC2=CC(CC[NH+]3CCN(C4=NSC5=CC=CC=C45)CC3)=C(Cl)C=C2N1 </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCOC(=O)C1=C2CN(C)C(=O)C3=CC(F)=CC=C3N2C=N1 </SMILES> associated with harmful and toxic effects?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C/C=C(\\C)CCC(=O)OCCN1CCOCC1 </SMILES> toxic?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> [H]/[NH+]=C(\\N)C1=CC(=O)/C(=C\\C=C2C=CC(=C(N)[NH3+])C=C2)C=C1 </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me if <SMILES> C[NH2+]CCCC1C2=CC=CC=C2C=CC2=CC=CC=C21 </SMILES> is toxic.", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> ClC1=CC=C(C(CN2C=CN=C2)OCC2=CSC3=C(Cl)C=CC=C23)C(Cl)=C1 </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> C[NH+]1CCCC(N2N=C(CC3=CC=C(Cl)C=C3)C3=CC=CC=C3C2=O)CC1 </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the substance <SMILES> CC1=NOC([N-]S(=O)(=O)C2=CC=C(N)C=C2)=C1C </SMILES> toxic for human?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CO[C@H]1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C </SMILES> considered to be a toxic substance?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCOC1=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=CC=C1C(=O)[O-] </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> CC(CC1=CC=CC=C1)[NH+](C)CC1=CC=CC=C1 </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> CC1(O)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N)=NC=CN23)C1 </SMILES> is toxic?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CNC(=O)C1=C(I)C(C(=O)NCC(=O)NC2=C(I)C(C(=O)[O-])=C(I)C(C(=O)NCCO)=C2I)=C(I)C(N(C)C(C)=O)=C1I </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]([NH3+])C12CC3CC(CC(O)(C3)C1)C2 </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC1(C)C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> CN1CCN(C2=CC=C3N/C(=C4/C(=O)N=C5C=CC=C(F)C5=C4N)NC3=C2)CC1 </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O </SMILES> classified as a hazardous substance with documented toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> O=C1NC=C(N(CCCl)CCCl)C(=O)N1 </SMILES> classified as a hazardous substance with documented toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "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(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the substance <SMILES> COC(=O)[C@H](C1=CC=CC=C1)[C@H]1CCCC[NH2+]1 </SMILES> toxic for human?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC1=NC=CN1CC1CCC2=C(C1=O)C1=CC=CC=C1N2C </SMILES> Is it toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC(C)CN1C=NC2=C(N)N=C3C=CC=CC3=C21 </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCC(C)C([NH3+])C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC2CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(CC3C=NC=[NH+]3)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)CC)NC(=O)C(CCC[NH3+])NC2=O)C(C)CC)CS1 </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> [NH3+][C@@H](CC(=O)N1CCN2C(=NN=C2C(F)(F)F)C1)CC1=CC(F)=C(F)C=C1F </SMILES> classified as a hazardous substance with documented toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC1=CC=CC=C1N1CC[NH+](CCC2=NN=C3CCCCN32)CC1 </SMILES> have documented toxicity in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> O=C([O-])C1=CC2=CC=CC=C2C(CC2=C(O)C(C(=O)[O-])=CC3=CC=CC=C23)=C1O </SMILES> associated with harmful and toxic effects?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(=C5[NH2+]C6(CC[NH+](CC(C)C)CC6)N=C5C4=C3C2=O)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 </SMILES> Is it toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the substance <SMILES> ClC1=CC=C(NC2=NN=C(CC3=CC=NC=C3)C3=CC=CC=C23)C=C1 </SMILES> toxic for human?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC=C(C#N)C(C(F)(F)F)=C1 </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCCO)C(C)C)C(C)C)C(C)C </SMILES> associated with harmful and toxic effects?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> C[NH+]1C[C@@H]2C3=CC=CC=C3OC3=CC=C(Cl)C=C3[C@H]2C1 </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCC(=O)N(C1=CC=CC=C1)C1(COC)CC[NH+](CCN2N=NN(CC)C2=O)CC1 </SMILES> Is it toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me if <SMILES> O=C([O-])C1=CC=C(N2N=C(C3=CC=CC=C3O)N=C2C2=CC=CC=C2O)C=C1 </SMILES> is toxic.", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> NC(N)=[NH+]CC1COC2(CCCCC2)O1 </SMILES> have documented toxicity in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> O=C(C1=CC=CC=C1)C1=CC=C2C(C(=O)[O-])CCN12 </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me if <SMILES> N;N;O=C(O)C1(C(=O)O)CCC1;[Pt] </SMILES> is toxic.", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me if <SMILES> C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12 </SMILES> is toxic.", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> CC(C)(C)[NH2+]CC(O)COC1=CC=CC2=C1CCC(=O)N2 </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> COC(=O)C(C1=CC=CC=C1)C1CCCC[NH2+]1 </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(=O)N[C@H](CC1=CC=C2C=CC=CC2=C1)C(=O)N[C@H](CC1=CC=C(Cl)C=C1)C(=O)N[C@H](CC1=CC=CN=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)C(=O)N[C@H](CC1=CC=C(NC(N)=O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH2+]C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> C[N+]1(C)CCN(CC(O)(C2=CC=CC=C2)C2CCCCC2)CC1 </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> CO/N=C1\\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)[O-])=CN3C2CC2)CC1C[NH3+] </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCC1=C(C)NC2=C1C(=O)C(C[NH+]1CCOCC1)CC2 </SMILES> considered to be a toxic substance?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> COC(=O)[C@H]1[C@H]2C[C@@H]3C4=C(CC[NH+]3C[C@H]2C[C@@H](OC(=O)/C=C/C2=CC(OC)=C(OC)C(OC)=C2)[C@@H]1OC)C1=CC=C(OC)C=C1N4 </SMILES> Is it toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N)=N1 </SMILES> Is it toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC1(C)NC(=O)N(C2=CC=C([N+](=O)[O-])C(C(F)(F)F)=C2)C1=O </SMILES> associated with harmful and toxic effects?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSC3=CC=NC=C3)[C@H]2SC1 </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> C1=CC=C([C@H]2CN3CCSC3=[NH+]2)C=C1 </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <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> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCN1N=C(C(=O)[O-])C(=O)C2=CC3=C(C=C21)OCO3 </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> ClC1=CC=C(COC(CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1 </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the substance <SMILES> COC(=O)NC1=NC2=CC(C(=O)C3=CC=CC=C3)=CC=C2N1 </SMILES> toxic for human?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C[NH+]1CCC(=C2C3=CC=CC=C3C=CC3=CC=CC=C23)CC1 </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> OC[C@H]1O[C@@H](N2C=NC3=C2NC=[NH+]C[C@H]3O)C[C@@H]1O </SMILES> Is it toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> O=C1NC=NC2=C1N=CN2[C@H]1CC[C@@H](CO)O1 </SMILES> have documented toxicity in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCN1CC(CC[NH+]2CCOCC2)C(C2=CC=CC=C2)(C2=CC=CC=C2)C1=O </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> O=C(CCCCC(=O)NC1=C(I)C=C(I)C(C(=O)[O-])=C1I)NC1=C(I)C=C(I)C(C(=O)[O-])=C1I </SMILES> toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me if <SMILES> CC(C)[NH+]1CCN(C2=CC=C(OC[C@H]3CO[C@](CN4C=NC=N4)(C4=CC=C(Cl)C=C4Cl)O3)C=C2)CC1 </SMILES> is toxic.", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> C/C=C(C(=C/C)/C1=CC=C(O)C=C1)\\C1=CC=C(O)C=C1 </SMILES> associated with harmful and toxic effects?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC(C(=O)[O-])C1=CC=C(C(=O)C2=CC=CS2)C=C1 </SMILES> associated with harmful and toxic effects?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Can <SMILES> C1=C/C(=C2\\N=C3C=NC4=C(COCC4)C3=N2)NO1 </SMILES> be considered toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> CC1=NN=C(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CN4C=NN=N4)[C@H]3SC2)S1 </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> COC1=C(C)C2=C(C(=O)OC2)C([O-])=C1C/C=C(\\C)CCC(=O)[O-] </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Tell me if <SMILES> C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O </SMILES> is toxic.", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12 </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Do you think that <SMILES> CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C </SMILES> is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> C[NH2+][C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2 </SMILES> Is it toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> C/C=C1\\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is the molecule <SMILES> CC(C)(SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1)SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1 </SMILES> known to exhibit toxic properties in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CC1=C(C(=CCC[NH+]2CCC[C@@H](C(=O)[O-])C2)C2=C(C)C=CS2)SC=C1 </SMILES> associated with harmful and toxic effects?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CN1N=NC2=C(C(N)=O)N=CN2C1=O </SMILES> considered to be a toxic substance?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Is <SMILES> CCCC1=NC(C)=C2C(=O)N=C(C3=CC(S(=O)(=O)N4CC[NH+](CC)CC4)=CC=C3OCC)NN12 </SMILES> associated with harmful and toxic effects?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<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 </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> C1=CC=C(CN(CC2=[NH+]CCN2)C2=CC=CC=C2)C=C1 </SMILES> have documented toxicity in biological systems?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "Does <SMILES> O=C1O[Bi](O)OC2=CC=CC=C12 </SMILES> have toxicity?", |
| "input": "", |
| "output": "No", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| }, |
| { |
| "instruction": "<SMILES> CC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@]2(O)CF)CC(C2=NC=CC3=CC=CC=C23)=NO1 </SMILES> Would you say that the molecule given above is toxic?", |
| "input": "", |
| "output": "Yes", |
| "metadata": { |
| "task": "property_prediction-clintox", |
| "split": "SMolInstruct" |
| } |
| } |
| ] |
