id
int64 0
360k
| molecules
dict | ground_truth
stringclasses 1k
values | messages
listlengths 3
3
|
|---|---|---|---|
400 |
{
"selfies": [
"[Br][C][C][C][C][Br]",
"[C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]",
"[C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][C][Br][C][=C][Ring1][N]"
],
"smiles": [
"BrCCCCBr",
"CN(C(=O)OC(C)(C)C)c1ccc(O)cc1",
"CN(C(=O)OC(C)(C)C)c1ccc(OCCCCBr)cc1"
]
}
|
75
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "75",
"role": "assistant"
}
] |
401 |
{
"selfies": [
"[C][C][Branch1][C][C][O][C][Branch1][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[N][C][C][C][C][C][C][Ring1][=Branch1]",
"[O][C][C][C][C][C][C][Ring1][=Branch1]",
"[Zn]",
"[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)OC(C)C",
"COC(=O)CCc1ccccc1",
"NC1CCCCC1",
"OC1CCCCC1",
"[Zn]",
"O=C(CCc1ccccc1)OC1CCCCC1"
]
}
|
289
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "289",
"role": "assistant"
}
] |
402 |
{
"selfies": [
"[C][O]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2]",
"[O][=C][Branch1][C][O-1][O]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][O]",
"[Na+1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2]"
],
"smiles": [
"CO",
"O=C(O)c1ccc(F)c(Br)c1",
"O=C([O-])O",
"O=S(=O)(O)O",
"[Na+]",
"COC(=O)c1ccc(F)c(Br)c1"
]
}
|
33
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "33",
"role": "assistant"
}
] |
403 |
{
"selfies": [
"[C][O]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][Ring2]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][O]",
"[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CO",
"ClCCl",
"O=C(O)C1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1",
"O=S(=O)(O)O",
"COC(=O)C1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1"
]
}
|
17
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "17",
"role": "assistant"
}
] |
404 |
{
"selfies": [
"[C][O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][O]",
"[Pd]",
"[N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][O]"
],
"smiles": [
"CO",
"O=[N+]([O-])c1ccc(-c2ccccc2)cc1O",
"[Pd]",
"Nc1ccc(-c2ccccc2)cc1O"
]
}
|
1
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
405 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][I]",
"[O][=C][=N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][I]"
],
"smiles": [
"C1CCOC1",
"Nc1ccc(Br)cc1I",
"O=C=Nc1cccc(C(F)(F)F)c1",
"c1ccncc1",
"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Br)cc1I"
]
}
|
473
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "473",
"role": "assistant"
}
] |
406 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][C][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][C][=C][Branch1][=N][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)CCCCCCN1CCCc2nc(-c3ccc(C)cc3)c(-c3ccncc3)nc21",
"O",
"[Li+]",
"[OH-]",
"Cc1ccc(-c2nc3c(nc2-c2ccncc2)N(CCCCCCC(=O)O)CCC3)cc1"
]
}
|
7
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "7",
"role": "assistant"
}
] |
407 |
{
"selfies": [
"[C][C][#N]",
"[C][C][O][C][C]",
"[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Cl]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"CC#N",
"CCOCC",
"Cc1c(O)cccc1[N+](=O)[O-]",
"O=C1CCC(=O)N1Cl",
"O=S(=O)(O)C(F)(F)F",
"Cc1c(O)ccc(Cl)c1[N+](=O)[O-]"
]
}
|
121
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "121",
"role": "assistant"
}
] |
408 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][C][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C]",
"[Cl]",
"[Li][C][C][C][C]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][Ring1][C][=O][S][C][=Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"C1CCOC1",
"CCCCCC",
"CN(C)C=O",
"CS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1",
"Cl",
"[Li]CCCC",
"CS(=O)(=O)c1ccc(-c2cc(C=O)sc2-c2ccc(F)cc2)cc1"
]
}
|
617
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "617",
"role": "assistant"
}
] |
409 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=N][C][Branch1][Ring1][O][C][=C][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[C][O][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][N][=C][Ring2][Ring1][N][N][C][C][C][C][O][C][C][Ring1][=Branch1]"
],
"smiles": [
"CC(=O)O",
"CO",
"COC(=O)c1nc(OC)c(NCC2CCOCC2)nc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12",
"O",
"[Li+]",
"[OH-]",
"COc1nc(C(=O)O)c(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)nc1NCC1CCOCC1"
]
}
|
152
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "152",
"role": "assistant"
}
] |
410 |
{
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl]",
"[O]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][NH1][C][=Branch1][C][=O][N][Branch2][Ring2][Ring1][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][Cl][C][=Branch1][C][=O][C][Ring2][Ring1][S][=Ring2][Ring1][N]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[NH4+1]",
"[NH4+1]",
"[N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=Branch1][C][=O][N][Branch2][Ring2][Ring1][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][Cl][C][=Branch1][C][=O][C][Ring2][Ring1][S][=Ring2][Ring1][N]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"Cl",
"O",
"O=C(O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12",
"O=C([O-])[O-]",
"On1nnc2ccccc21",
"[NH4+]",
"[NH4+]",
"NC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12"
]
}
|
358
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "358",
"role": "assistant"
}
] |
411 |
{
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[Cl][C][Cl]",
"[O][=S][=Branch1][C][=O][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][#C]"
],
"smiles": [
"CCN(CC)CC",
"COC(=O)Cc1ccc(O)c(Cl)c1",
"ClCCl",
"O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"COC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1"
]
}
|
731
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "731",
"role": "assistant"
}
] |
412 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][C][C][NH3+1]",
"[C][C][O][C][C]",
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][O]",
"[C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Br-1]",
"[Na+1]",
"[Na+1]",
"[Pd+2]",
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(=O)[O-]",
"CC(=O)[O-]",
"CCCC[NH3+]",
"CCOCC",
"COc1ccccc1B(O)O",
"Cc1ccc(Br)cc1",
"O",
"O=C([O-])[O-]",
"[Br-]",
"[Na+]",
"[Na+]",
"[Pd+2]",
"COc1ccccc1-c1ccc(C)cc1"
]
}
|
837
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "837",
"role": "assistant"
}
] |
413 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[CH0]",
"[Pd]",
"[C][C][O][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][O][O]"
],
"smiles": [
"C1CCOC1",
"CCOc1ccc(CC(=O)OC)cc1OCc1ccccc1",
"[C]",
"[Pd]",
"CCOc1ccc(CC(=O)OC)cc1O"
]
}
|
23
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "23",
"role": "assistant"
}
] |
414 |
{
"selfies": [
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][S][Ring1][=Branch2]",
"[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1]",
"[Cl]",
"[Cl][C][Cl]",
"[C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][Branch1][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][C][Ring1][=C][=Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1]"
],
"smiles": [
"CCN=C=NCCCN(C)C",
"CN(C)c1ccncc1",
"Cc1c(C(F)(F)F)[nH]c2c(C(=O)O)cccc12",
"Cc1ccc(N)cc1-c1cncnc1",
"Cl",
"ClCCl",
"Cc1ccc(NC(=O)c2cccc3c(C)c(C(F)(F)F)[nH]c23)cc1-c1cncnc1"
]
}
|
739
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "739",
"role": "assistant"
}
] |
415 |
{
"selfies": [
"[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2]",
"[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2]"
],
"smiles": [
"CC(=O)c1ccc(C#N)cn1",
"CCOC(=O)C(=O)OCC",
"CCOC(=O)C(=O)CC(=O)c1ccc(C#N)cn1"
]
}
|
526
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "526",
"role": "assistant"
}
] |
416 |
{
"selfies": [
"[C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2]",
"[C][N][Branch2][Ring2][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][=C][Ring1][#C][O][C][C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]"
],
"smiles": [
"CN(C(=O)c1cc2c(s1)-c1ccc(Br)cc1OCC2)c1ccccc1Cl",
"O=C(O)c1cccc(B(O)O)c1",
"CN(C(=O)c1cc2c(s1)-c1ccc(-c3cccc(C(=O)O)c3)cc1OCC2)c1ccccc1Cl"
]
}
|
837
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "837",
"role": "assistant"
}
] |
417 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][F][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NC(Cc1sccc1F)C(=O)O",
"CCOC(C)=O",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"CN(C)C=O",
"COC(=O)C1([NH3+])CC1c1ccccc1",
"Cc1cccc(C)n1",
"Cl",
"F[P-](F)(F)(F)(F)F",
"[Cl-]",
"COC(=O)C1(NC(=O)C(Cc2sccc2F)NC(=O)OC(C)(C)C)CC1c1ccccc1"
]
}
|
129
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "129",
"role": "assistant"
}
] |
418 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][F][C][O][C][Ring1][Branch1][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=N][Ring1][S][C][S][C][Ring2][Ring1][#Branch1]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][F][C][O][C][Ring1][Branch1][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=N][Ring1][S][C][S][C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"COC(=O)CC1(NC(=O)c2ccc(C3(F)COC3)c(OCC3CC3)n2)CSC1",
"O",
"[Li+]",
"[OH-]",
"O=C(O)CC1(NC(=O)c2ccc(C3(F)COC3)c(OCC3CC3)n2)CSC1"
]
}
|
88
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "88",
"role": "assistant"
}
] |
419 |
{
"selfies": [
"[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][O]",
"[O][=N+1][Branch1][C][O-1][O]",
"[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"Cc1ccc(F)cc1",
"O=S(=O)(O)O",
"O=[N+]([O-])O",
"Cc1ccc(F)cc1[N+](=O)[O-]"
]
}
|
21
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "21",
"role": "assistant"
}
] |
420 |
{
"selfies": [
"[C][O]",
"[O][=C][Branch2][Ring2][#Branch1][N][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][NH1][C][=C][C][=C][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=C][Ring1][O][=C][Ring2][Ring1][Ring2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][O]",
"[Pd]",
"[N][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][NH1][C][=C][C][=C][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=C][Ring1][O][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CO",
"O=C(NCCOc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1)OCc1ccccc1",
"O=CO",
"[Pd]",
"NCCOc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1"
]
}
|
574
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "574",
"role": "assistant"
}
] |
421 |
{
"selfies": [
"[C][C][#N]",
"[C][C][=N][C][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][=Branch2][C][N][C][C][Ring1][=Branch2]",
"[O]",
"[O][=C][Branch1][Ring1][C][Cl][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch2]",
"[O][=C][Branch1][C][O-1][O-1]",
"[I-1]",
"[K+1]",
"[K+1]",
"[Na+1]",
"[C][C][=N][C][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][=Branch2][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"CC#N",
"Cc1ncc2c3c(sc2n1)CNCC3",
"O",
"O=C(CCl)N1CCN(C2CCC2)CC1",
"O=C([O-])[O-]",
"[I-]",
"[K+]",
"[K+]",
"[Na+]",
"Cc1ncc2c3c(sc2n1)CN(CC(=O)N1CCN(C2CCC2)CC1)CC3"
]
}
|
340
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "340",
"role": "assistant"
}
] |
422 |
{
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][S][Branch1][C][C][=O]",
"[Cl][C][Cl]",
"[N][#C][C][=C][C][=C][Branch1][#C][C][C][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][=C][Ring1][S]",
"[O]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]",
"[N][#C][C][=C][C][=C][Branch1][#C][C][C][C][C][C][C][Branch1][Ring1][C][=O][C][C][Ring1][Branch2][C][=C][Ring1][S]"
],
"smiles": [
"CCN(CC)CC",
"CS(C)=O",
"ClCCl",
"N#Cc1ccc(CCC2CCC(CO)CC2)cc1",
"O",
"O=C(Cl)C(=O)Cl",
"N#Cc1ccc(CCC2CCC(C=O)CC2)cc1"
]
}
|
142
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "142",
"role": "assistant"
}
] |
423 |
{
"selfies": [
"[C][C][O]",
"[C][C][O]",
"[C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][C][=C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]",
"[Cl]",
"[Na+1]",
"[OH1-1]",
"[C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]"
],
"smiles": [
"CCO",
"CCO",
"Cc1ccsc1C(=O)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1C=Cc1n[nH]c2ccccc12",
"Cl",
"[Na+]",
"[OH-]",
"Cc1ccsc1C(=O)Nc1cc(N2CCNCC2)ccc1C=Cc1n[nH]c2ccccc12"
]
}
|
575
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "575",
"role": "assistant"
}
] |
424 |
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch1][Ring2][C][O][C][C][C][N][C][C][Ring1][=Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][O][C][=Branch1][C][=O][C][Branch1][Ring2][C][O][C][C][C][N][Branch2][Ring2][N][C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][P]"
],
"smiles": [
"CCOC(=O)C1(COC)CCNCC1",
"CN(C)C=O",
"ClCc1ccc(-c2noc(-c3ccc(C4CCCC4)c(Cl)c3)n2)cc1",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"CCOC(=O)C1(COC)CCN(Cc2ccc(-c3noc(-c4ccc(C5CCCC5)c(Cl)c4)n3)cc2)CC1"
]
}
|
156
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "156",
"role": "assistant"
}
] |
425 |
{
"selfies": [
"[C][O]",
"[O][=C][NH1][C][=N][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]",
"[H][H]",
"[Pd]",
"[O][=C][NH1][C][=N][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1]"
],
"smiles": [
"CO",
"O=c1[nH]c2nccnc2n1C1CCN(Cc2ccccc2)CC1",
"[H][H]",
"[Pd]",
"O=c1[nH]c2nccnc2n1C1CCNCC1"
]
}
|
84
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "84",
"role": "assistant"
}
] |
426 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][O][Ring1][=N]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[O][=C][Branch1][C][O][C][C][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][O][Ring1][=N]"
],
"smiles": [
"CC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(CC(=O)N2CCCC2)no1",
"O=C(O)C(F)(F)F",
"O=C(O)CC(CCCC1CCCCC1)c1nc(CC(=O)N2CCCC2)no1"
]
}
|
278
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "278",
"role": "assistant"
}
] |
427 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][Cl]",
"[C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Br]",
"[Cl][C][Cl]",
"[C][=C][NH1][C][=N][Ring1][Branch1]",
"[C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][Br]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)Cl",
"COC(=O)CCc1cccc(O)c1Br",
"ClCCl",
"c1c[nH]cn1",
"COC(=O)CCc1cccc(O[Si](C)(C)C(C)(C)C)c1Br"
]
}
|
746
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "746",
"role": "assistant"
}
] |
428 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][N][C][C][C][Ring1][Ring1]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][C][Cl]",
"[O][=C][Branch1][C][O][C][=C][NH1][C][=N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][N][Ring1][=Branch2]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][Branch1][C][C][Branch1][C][O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][N][Ring1][=Branch2][C][C][C][Ring1][Ring1]"
],
"smiles": [
"CC(C)(O)C(N)C1CC1",
"CCN(C(C)C)C(C)C",
"CN(C)C=O",
"ClCCCl",
"O=C(O)c1c[nH]c2ncc(C3CC3)nc12",
"On1nnc2ccccc21",
"CC(C)(O)C(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C1CC1"
]
}
|
737
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "737",
"role": "assistant"
}
] |
429 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][O][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][Ring1][=N]",
"[C][C][=C][C][Branch1][C][N][=C][C][Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][=N][N][C][C][C][N][C][=Branch1][C][=O][C][Ring1][Branch2][S][Ring1][=N][=C][Ring2][Ring1][Ring2]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][C][=C][C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][Branch2][Ring1][Branch2][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=N][Ring2][Ring1][Ring1][=C][C][Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][=N][N][C][C][C][N][C][=Branch1][C][=O][C][Ring1][Branch2][S][Ring1][=N][=C][Ring2][Ring2][#Branch1]"
],
"smiles": [
"C1COCCO1",
"CC(=O)O",
"CC(C)(C)OC(=O)N1CCC(Oc2ccnc(Cl)n2)C1",
"Cc1cc(N)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1",
"O=C([O-])O",
"[Na+]",
"Cc1cc(Nc2nccc(OC3CCN(C(=O)OC(C)(C)C)C3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1"
]
}
|
808
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "808",
"role": "assistant"
}
] |
430 |
{
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[O]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C]"
],
"smiles": [
"CCOC(C)=O",
"CN(C)C=O",
"ClCc1ccc(Cl)cc1",
"O",
"O=C(O)c1ccc(O)cc1",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"O=C(O)c1ccc(OCc2ccc(Cl)cc2)cc1"
]
}
|
49
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "49",
"role": "assistant"
}
] |
431 |
{
"selfies": [
"[C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][P]"
],
"smiles": [
"CC(C)Cc1cccc(CN)c1",
"CCN(CC)CC",
"CN(C)C=O",
"CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C",
"Cl",
"F[P-](F)(F)(F)(F)F",
"Nc1ncccc1C(=O)O",
"O",
"CC(C)Cc1cccc(CNC(=O)c2cccnc2N)c1"
]
}
|
790
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "790",
"role": "assistant"
}
] |
432 |
{
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#C]",
"[C][C][O]",
"[Cl]",
"[O]",
"[C][C][=C][C][Branch1][C][N][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"CC(=O)Nc1cc(C)c(S(=O)(=O)C[N+](=O)[O-])c(C)c1",
"CCO",
"Cl",
"O",
"Cc1cc(N)cc(C)c1S(=O)(=O)C[N+](=O)[O-]"
]
}
|
66
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "66",
"role": "assistant"
}
] |
433 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][O][C][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][C]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=Branch1][C][O][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][=C]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCC(COCC(N)c2ccccc2Cl)CC1",
"O=C(O)c1cc2cc(Cl)ccc2[nH]1",
"CC(C)(C)OC(=O)N1CCC(COCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c2ccccc2Cl)CC1"
]
}
|
905
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "905",
"role": "assistant"
}
] |
434 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][N][=C][Ring1][#Branch1][C][=C][Ring1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][O]",
"[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][N][=C][Ring1][#Branch1][C][=C][Ring1][O][O]"
],
"smiles": [
"COc1cc2c(Cl)ccnc2cc1OCc1ccccc1",
"CS(=O)(=O)O",
"CSc1ccccc1",
"O=S(=O)(O)C(F)(F)F",
"COc1cc2c(Cl)ccnc2cc1O"
]
}
|
23
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "23",
"role": "assistant"
}
] |
435 |
{
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][C]",
"[Cl][C][Cl]",
"[N][C][=C][C][=C][C][=N][Ring1][=Branch1]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Se][C][C][=C][C][=C][C][=N][Ring1][=Branch1]",
"[O][=C][O][C][C][N][Ring1][Branch1][P][=Branch1][C][=O][Branch1][C][Cl][N][C][C][O][C][Ring1][Branch1][=O]",
"[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Se][C][C][=C][C][=C][C][=N][Ring1][=Branch1]"
],
"smiles": [
"CCN(CC)CC",
"CCOCC",
"ClCCl",
"Nc1ccccn1",
"O=C(O)c1ccccc1[Se]Cc1ccccn1",
"O=C1OCCN1P(=O)(Cl)N1CCOC1=O",
"O=C(Nc1ccccn1)c1ccccc1[Se]Cc1ccccn1"
]
}
|
744
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "744",
"role": "assistant"
}
] |
436 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O]",
"[O][=P][Branch1][C][O-1][Branch1][C][O-1][O-1]",
"[O][B][Branch1][C][O][C][C][C][Ring1][Ring1]",
"[K+1]",
"[K+1]",
"[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C][=O]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)OCCOc1ccc(Br)cc1C=O",
"Cc1ccccc1",
"O",
"O=P([O-])([O-])[O-]",
"OB(O)C1CC1",
"[K+]",
"[K+]",
"[K+]",
"CC(C)(C)[Si](C)(C)OCCOc1ccc(C2CC2)cc1C=O"
]
}
|
956
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "956",
"role": "assistant"
}
] |
437 |
{
"selfies": [
"[C][=C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2]",
"[C][N][C][C][C][C][Ring1][Branch1][=O]",
"[C][N][C][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][=C][C][C][Ring1][Ring1]",
"[K+1]",
"[OH1-1]",
"[C][N][C][C][=C][Branch2][Ring2][#Branch1][N][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2][C][C][Ring1][Ring1]"
],
"smiles": [
"C=Cc1ccc(C(F)(F)F)nc1",
"CN1CCCC1=O",
"CN1Cc2c([nH]c3ccc(Cl)cc23)CC12CC2",
"[K+]",
"[OH-]",
"CN1Cc2c(n(CCc3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc23)CC12CC2"
]
}
|
986
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "986",
"role": "assistant"
}
] |
438 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P]",
"[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=C][C][C][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Ring1][P]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[N][C][C][C][N][Branch1][S][C][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P]"
],
"smiles": [
"CC(C)(C)OC(=O)NC1CCN(CC=Cc2cc(F)ccc2F)CC1",
"COc1ccc2c(c1)N(CCN1CCC(N)CC1)C(=O)OC2",
"O=C(O)C(F)(F)F",
"NC1CCN(CC=Cc2cc(F)ccc2F)CC1"
]
}
|
538
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "538",
"role": "assistant"
}
] |
439 |
{
"selfies": [
"[N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N]",
"[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N]"
],
"smiles": [
"Nc1cc(C(F)(F)F)ccn1",
"O=C(Cl)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1",
"O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1"
]
}
|
463
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "463",
"role": "assistant"
}
] |
440 |
{
"selfies": [
"[C][C][Branch1][C][C][O]",
"[C][C][=C][C][=C][C][Branch1][C][Cl][=N][C][=C][C][Ring1][#Branch1][=C][Ring1][O][I]",
"[N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1][I]"
],
"smiles": [
"CC(C)O",
"Cc1ccc2c(Cl)nccc2c1I",
"Nc1cccc(C(F)(F)F)c1",
"Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1I"
]
}
|
434
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "434",
"role": "assistant"
}
] |
441 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][Cl]",
"[C][O][C][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][=C][Ring1][O]",
"[C][O][C][O][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2]"
],
"smiles": [
"C1CCOC1",
"COCCl",
"COc1cccc(C(C)(C)CO)c1",
"COCOCC(C)(C)c1cccc(OC)c1"
]
}
|
598
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "598",
"role": "assistant"
}
] |
442 |
{
"selfies": [
"[C][C][C][C][C][C][C][=Branch1][C][=O][Cl]",
"[Cl]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Al+3]",
"[Cl-1]",
"[Cl-1]",
"[Cl-1]",
"[C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCCCCCC(=O)Cl",
"Cl",
"O=[N+]([O-])c1ccccc1",
"Oc1ccccc1",
"[Al+3]",
"[Cl-]",
"[Cl-]",
"[Cl-]",
"CCCCCCC(=O)c1ccc(O)cc1"
]
}
|
31
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "31",
"role": "assistant"
}
] |
443 |
{
"selfies": [
"[C][C][C][C][C][C]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[Cl][C][Cl]",
"[O][C][C][C][C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][C][Ring1][S]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][C][Ring1][S]"
],
"smiles": [
"CCCCCC",
"CCN(C(C)C)C(C)C",
"CCOC(C)=O",
"CS(=O)(=O)Cl",
"ClCCl",
"OC1CCC(OCCc2ccccc2)C(F)C1",
"CS(=O)(=O)OC1CCC(OCCc2ccccc2)C(F)C1"
]
}
|
0
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "0",
"role": "assistant"
}
] |
444 |
{
"selfies": [
"[C][C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Ring1][#Branch2]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][Branch1][#C][O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N+1][Branch1][C][C][C]",
"[C][O]",
"[C][S][Branch1][C][C][=O]",
"[F][B-1][Branch1][C][F][Branch1][C][F][F]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][C][Ring1][P][=N][Ring2][Ring1][Branch1]",
"[O][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][C][Ring1][P][=N][Ring2][Ring1][Branch1][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch2]"
],
"smiles": [
"C1CC(N2CCNCC2)C1",
"CCN(CC)CC",
"CN(C)C(On1nnc2ccccc21)=[N+](C)C",
"CO",
"CS(C)=O",
"F[B-](F)(F)F",
"O=C(O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1",
"O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(C2CCC2)CC1"
]
}
|
605
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "605",
"role": "assistant"
}
] |
445 |
{
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][C][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2]",
"[O]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[C][C][Branch1][C][C][N][Branch1][C][C][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][=C][Ring1][=N][C][C][=N][NH1][C][=Ring1][Branch1]"
],
"smiles": [
"CO",
"COC(=O)c1ccc2nc(-c3cn[nH]c3)c(N(C)C(C)C)nc2c1",
"O",
"O",
"[Li+]",
"[OH-]",
"CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1"
]
}
|
247
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
446 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][S][C][=N][C][=Ring1][Branch1][Ring2][Ring1][Branch2]",
"[C][O]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[C][C][=C][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][S][C][=N][C][=Ring1][Branch1][N][Ring2][Ring1][#Branch1][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2scnc21",
"CO",
"O",
"[Li+]",
"[OH-]",
"Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2scnc2n1CC(=O)O"
]
}
|
7
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "7",
"role": "assistant"
}
] |
447 |
{
"selfies": [
"[C][#C][C][C][=N][N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1]",
"[C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]",
"[C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=C][C][#C][C][C][=N][N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=C]"
],
"smiles": [
"C#Cc1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12",
"CC(CO)(CO)NS(=O)(=O)c1cccc(Br)c1",
"CC(CO)(CO)NS(=O)(=O)c1cccc(C#Cc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c1"
]
}
|
659
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "659",
"role": "assistant"
}
] |
448 |
{
"selfies": [
"[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][S][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2]",
"[Cl]",
"[Cl]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][S][C][=C][C][=C][C][Branch2][Ring2][=Branch2][O][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][=N][=C][Ring2][Ring1][=C]"
],
"smiles": [
"CC1(C(=O)O)CC1",
"CCN(CC)CC",
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(N)CC2)c1",
"Cl",
"Cl",
"On1nnc2ccccc21",
"CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)C3(C)CC3)CC2)c1"
]
}
|
230
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "230",
"role": "assistant"
}
] |
449 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][C][=C][Ring1][=C]",
"[N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]",
"[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][C][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]"
],
"smiles": [
"COc1ccc(-c2ccc(C=O)cc2)cc1",
"NC1CCCc2ccccc21",
"COc1ccc(-c2ccc(CNC3CCCc4ccccc43)cc2)cc1"
]
}
|
683
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "683",
"role": "assistant"
}
] |
450 |
{
"selfies": [
"[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch2][Ring2][Ring2][N][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Ring2][Ring1][O][=N][N][Ring2][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][C][C][C][N][C][Ring1][Ring2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Ring2][Ring1][Ring2][=N][N][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CNC(=O)c1c2cc(C3CC3)c(N(CCC3CN(C(=O)OC(C)(C)C)C3)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1",
"ClCCl",
"O=C(O)C(F)(F)F",
"CNC(=O)c1c2cc(C3CC3)c(N(CCC3CNC3)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1"
]
}
|
575
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "575",
"role": "assistant"
}
] |
451 |
{
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[Cl][C][Cl]",
"[O]",
"[O][C][C][C][F]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][F]"
],
"smiles": [
"CS(=O)(=O)Cl",
"ClCCl",
"O",
"OCCCF",
"CS(=O)(=O)OCCCF"
]
}
|
0
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "0",
"role": "assistant"
}
] |
452 |
{
"selfies": [
"[Br][C][C][C][C][C][Ring1][Branch1]",
"[C][C][C][=C][C][Branch1][C][O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][O][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring2][Ring1][#Branch2]",
"[C][C][C][=C][C][Branch1][S][O][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][#C]"
],
"smiles": [
"BrC1CCCC1",
"CCc1cc(O)c(OCc2ccccc2)c(OCCCCCC(C)(C)C#N)c1",
"CCc1cc(OCCCCCC(C)(C)C#N)c(OCc2ccccc2)c(OC2CCCC2)c1"
]
}
|
153
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "153",
"role": "assistant"
}
] |
453 |
{
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Cl]",
"[N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F]",
"[O][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1]",
"[O][=C][Branch1][N][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F]"
],
"smiles": [
"CCN(CC)CC",
"Cl",
"NOCc1ccccc1",
"O=C(O)c1cc(F)c(F)cc1Nc1ccccc1F",
"O=C(n1ccnc1)n1ccnc1",
"O=C(NOCc1ccccc1)c1cc(F)c(F)cc1Nc1ccccc1F"
]
}
|
741
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "741",
"role": "assistant"
}
] |
454 |
{
"selfies": [
"[C][O][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Branch1][C][C][C][=C][Ring1][=Branch2][O][C][Branch1][C][C][C][Ring1][=Branch1]",
"[C][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N]",
"[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][C][N][Branch2][Ring1][O][C][=C][Branch1][C][C][C][=C][Branch1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][O][C][Branch1][C][C][C][Ring1][O][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"COc1c(C)c(Br)c(C)c2c1OC(C)C2",
"COc1cccc(N2CCNCC2)c1",
"COc1cccc(N2CCN(c3c(C)c4c(c(OC)c3C)OC(C)C4)CC2)c1"
]
}
|
294
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "294",
"role": "assistant"
}
] |
455 |
{
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][N][Branch1][Branch1][C][C][C][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]",
"[O][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]"
],
"smiles": [
"CN(C)C=O",
"CN(CCCN)CCc1c[nH]c2ccccc12",
"O=C=Nc1ccccc1",
"CN(CCCNC(=O)Nc1ccccc1)CCc1c[nH]c2ccccc12"
]
}
|
35
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "35",
"role": "assistant"
}
] |
456 |
{
"selfies": [
"[C][C][O][C][C]",
"[C][O]",
"[N][N]",
"[O]",
"[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[K+1]",
"[OH1-1]",
"[N][C][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]"
],
"smiles": [
"CCOCC",
"CO",
"NN",
"O",
"O=C1c2ccccc2C(=O)N1CCOc1cc(Cl)cc(Cl)c1",
"[K+]",
"[OH-]",
"NCCOc1cc(Cl)cc(Cl)c1"
]
}
|
242
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "242",
"role": "assistant"
}
] |
457 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=C][Ring1][=N][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]",
"[C][O][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][P][C][N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=C][Ring1][=N][C][=C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring2][N]"
],
"smiles": [
"COC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(Br)cc2)cc1",
"COc1cc(B(O)O)ccc1NC(=O)OC(C)(C)C",
"COC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(-c3ccc(NC(=O)OC(C)(C)C)c(OC)c3)cc2)cc1"
]
}
|
837
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "837",
"role": "assistant"
}
] |
458 |
{
"selfies": [
"[C][C][O]",
"[Cl]",
"[N][N]",
"[O]",
"[O]",
"[O][=C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][N][C][=N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]",
"[N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][N][C][=N][Ring2][Ring1][Ring2]"
],
"smiles": [
"CCO",
"Cl",
"NN",
"O",
"O",
"O=C(Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)cn1)c1ccccc1OCCN1C(=O)c2ccccc2C1=O",
"NCCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)cn1"
]
}
|
242
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "242",
"role": "assistant"
}
] |
459 |
{
"selfies": [
"[C][C][O]",
"[C][O][C][=Branch1][C][=O][C][=Branch1][O][=C][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][C][Branch1][C][Cl][=C][Ring1][=N]",
"[Na+1]",
"[OH1-1]",
"[C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][O][=C][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][Cl]"
],
"smiles": [
"CCO",
"COC(=O)C(=CC1CCCCCC1)c1ccc(-n2nnnc2C)c(Cl)c1",
"[Na+]",
"[OH-]",
"Cc1nnnn1-c1ccc(C(=CC2CCCCCC2)C(=O)O)cc1Cl"
]
}
|
58
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "58",
"role": "assistant"
}
] |
460 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N]",
"[O]",
"[Fe]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]"
],
"smiles": [
"CC(=O)O",
"COC(=O)Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1",
"O",
"[Fe]",
"COC(=O)Cc1cc(N)cc(C(F)(F)F)c1"
]
}
|
1
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
461 |
{
"selfies": [
"[C][C][O]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[O][=C][C][S][C][=Branch1][C][=S][N][Ring1][=Branch1]",
"[C][O][C][=C][C][Branch1][=N][C][=C][S][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][=C][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CCO",
"CCOC(C)=O",
"COc1cc(C=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F",
"O=C1CSC(=S)N1",
"COc1cc(C=C2SC(=S)NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F"
]
}
|
314
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "314",
"role": "assistant"
}
] |
462 |
{
"selfies": [
"[C][C][Branch1][C][C][S]",
"[C][N][Branch1][C][C][C][=O]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F]",
"[K+1]",
"[K+1]",
"[C][C][Branch1][C][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"CC(C)S",
"CN(C)C=O",
"O",
"O=C([O-])[O-]",
"O=[N+]([O-])c1ccc(Cl)cc1F",
"[K+]",
"[K+]",
"CC(C)Sc1cc(Cl)ccc1[N+](=O)[O-]"
]
}
|
503
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "503",
"role": "assistant"
}
] |
463 |
{
"selfies": [
"[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=N][Ring1][N]",
"[C][N][C][C][N][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][C][Ring1][=Branch2]",
"[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C][N][=N][Ring2][Ring1][Branch1]"
],
"smiles": [
"CC(C)CCNC(=O)c1ccc(N2CCNCC2)nn1",
"CN1CCN(C(=O)Cl)CC1",
"CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)N3CCN(C)CC3)CC2)nn1"
]
}
|
258
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "258",
"role": "assistant"
}
] |
464 |
{
"selfies": [
"[C][C][Branch1][C][C][O][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring1][P][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][#C]"
],
"smiles": [
"CC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)O)cc1",
"CCN(C(C)C)C(C)C",
"CN(C)C(On1nnc2ccccc21)=[N+](C)C",
"CN(C)C=O",
"F[P-](F)(F)(F)(F)F",
"O",
"OC1CCNCC1",
"CC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCC(O)CC2)cc1"
]
}
|
44
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "44",
"role": "assistant"
}
] |
465 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[C][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"C1CCOC1",
"CO",
"COCc1c(C(=O)OC)cnn1-c1ccc(Cl)cc1",
"O",
"[Li+]",
"[OH-]",
"COCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1"
]
}
|
152
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "152",
"role": "assistant"
}
] |
466 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=C][N][Branch2][Ring1][=C][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][Branch1][O][=C][Ring1][P][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2]",
"[Cl][C][C][Cl]",
"[Cl][C][Cl]",
"[C][C][=C][N][Branch2][Branch1][Ring1][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][=N][N][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][P][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)OC(=O)NCC(=O)O",
"CN(C)c1ccncc1",
"Cc1cn(-c2cc(F)c(C(N)=O)c(NC3CCCC3O)c2)c2c1C(=O)CC(C)(C)C2",
"ClCCCl",
"ClCCl",
"Cc1cn(-c2cc(F)c(C(N)=O)c(NC3CCCC3OC(=O)CNC(=O)OC(C)(C)C)c2)c2c1C(=O)CC(C)(C)C2"
]
}
|
17
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "17",
"role": "assistant"
}
] |
467 |
{
"selfies": [
"[Cl][C][Cl]",
"[N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S]",
"[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch2][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"ClCCl",
"Nc1cccc(NC(=O)Nc2ccccc2)c1",
"O=S(=O)(Cl)c1cccc(-c2ccc(F)cc2)c1",
"c1ccncc1",
"O=C(Nc1ccccc1)Nc1cccc(NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)c1"
]
}
|
68
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "68",
"role": "assistant"
}
] |
468 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring1][O]",
"[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[Na+1]",
"[OH1-1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][O]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)NCc1cccc(CCC(=O)O)c1",
"COC(=O)COc1ccc(CNC(=O)OC(C)(C)C)cc1",
"[Na+]",
"[OH-]",
"CC(C)(C)OC(=O)NCc1ccc(OCC(=O)O)cc1"
]
}
|
88
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "88",
"role": "assistant"
}
] |
469 |
{
"selfies": [
"[C][S][Branch1][C][C][=O]",
"[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][C][C][C][C][N][C][C][Ring1][=Branch1]",
"[Cl-1]",
"[K+1]",
"[K+1]",
"[Li+1]",
"[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=N][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][=N][C][=C][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C]"
],
"smiles": [
"CS(C)=O",
"Cc1cc(F)ccc1-c1cc(Cl)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1",
"O",
"O=C([O-])[O-]",
"OCC1CCNCC1",
"[Cl-]",
"[K+]",
"[K+]",
"[Li+]",
"Cc1cc(F)ccc1-c1cc(N2CCC(CO)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"
]
}
|
220
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "220",
"role": "assistant"
}
] |
470 |
{
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][Cl]",
"[O][=S][Branch1][C][Cl][Cl]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][Cl]"
],
"smiles": [
"CN(C)C=O",
"ClCCl",
"O=C(O)c1ccc(-n2cccn2)cc1Cl",
"O=S(Cl)Cl",
"O=C(Cl)c1ccc(-n2cccn2)cc1Cl"
]
}
|
3
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "3",
"role": "assistant"
}
] |
471 |
{
"selfies": [
"[C][O][C][C][N][Branch1][C][C][C][C][O]",
"[C][O][C][=C][C][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][=C][N][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O]",
"[C][O][C][C][N][Branch1][C][C][C][C][O][C][=C][C][=N][C][=N][C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C]"
],
"smiles": [
"COCCN(C)CCO",
"COc1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cc1O",
"COCCN(C)CCOc1cc2ncnc(Nc3ccc4[nH]ccc4c3)c2cc1OC"
]
}
|
478
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "478",
"role": "assistant"
}
] |
472 |
{
"selfies": [
"[Br][C][C][C][C][C][Br]",
"[C][S][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][S][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][C][C][C][C][Br][C][=C][Ring1][#C]"
],
"smiles": [
"BrCCCCCBr",
"CSc1ccc(CCO)cc1",
"O",
"[Na+]",
"[OH-]",
"CSc1ccc(CCOCCCCCBr)cc1"
]
}
|
95
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "95",
"role": "assistant"
}
] |
473 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][=Branch1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"CN(C)C=O",
"COc1ccc(C(F)(F)F)cc1N",
"F[P-](F)(F)(F)(F)F",
"O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2",
"COc1ccc(C(F)(F)F)cc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2"
]
}
|
365
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "365",
"role": "assistant"
}
] |
474 |
{
"selfies": [
"[Br]",
"[C][C][=Branch1][C][=O][O]",
"[C][C][C][C][C][C]",
"[C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=N][Ring1][N][C][=C][Ring2][Ring1][C]",
"[C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Ring1][P]"
],
"smiles": [
"Br",
"CC(=O)O",
"CCCCCC",
"CCCCCc1ccc(-c2ccc3cc(OC)ccc3n2)cc1",
"CCCCCc1ccc(-c2ccc3cc(O)ccc3n2)cc1"
]
}
|
48
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "48",
"role": "assistant"
}
] |
475 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][S][Ring2][Ring1][Ring1]",
"[O]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[O][=C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][S][Ring2][Ring1][Ring1]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)s1",
"O",
"O",
"[Li+]",
"[OH-]",
"O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccc(OCc3ccccc3)cc2)s1"
]
}
|
88
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "88",
"role": "assistant"
}
] |
476 |
{
"selfies": [
"[C][O]",
"[O][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][C]",
"[BH4-1]",
"[Na+1]",
"[O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][C]"
],
"smiles": [
"CO",
"O=Cc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1",
"[BH4-]",
"[Na+]",
"OCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1"
]
}
|
356
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "356",
"role": "assistant"
}
] |
477 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][O]",
"[C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1]",
"[Pd]",
"[C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][N]"
],
"smiles": [
"C1COCCO1",
"CCO",
"CNc1nc(-c2ccccc2)ccc1[N+](=O)[O-]",
"[Pd]",
"CNc1nc(-c2ccccc2)ccc1N"
]
}
|
269
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "269",
"role": "assistant"
}
] |
478 |
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][=C][Ring2][Ring1][Ring2]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[F][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring2][Ring1][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][N]"
],
"smiles": [
"CCOC(=O)c1ccnc(-n2c(C)ccc2-c2cc(Cl)ccc2O)c1",
"CCOC(C)=O",
"CN(C)C=O",
"Fc1ccc(CBr)cc1",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"CCOC(=O)c1ccnc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)c1"
]
}
|
127
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "127",
"role": "assistant"
}
] |
479 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Ring1][N][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2]",
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][Cl]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2]"
],
"smiles": [
"CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc(OCCO)cc1",
"CCCCCCCCCCCCCCCCCC(=O)Cl",
"Cc1ccccc1",
"CCCCCCCCCCCCCCCCCC(=O)OCCOc1ccc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1"
]
}
|
126
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "126",
"role": "assistant"
}
] |
480 |
{
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[N][#C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][#Branch2][Cl]",
"[N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O]",
"[N][#C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][#Branch2][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CN(C)C=O",
"N#Cc1c2cccccc-2nc1Cl",
"NCC(c1ccccc1)c1ccccc1",
"O",
"N#Cc1c2cccccc-2nc1NCC(c1ccccc1)c1ccccc1"
]
}
|
70
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "70",
"role": "assistant"
}
] |
481 |
{
"selfies": [
"[C][C][O]",
"[C][C][N][=C][C][=C][C][=C][N][Branch2][Ring1][#Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][C][=Ring2][Ring1][O][N][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1]",
"[N][N]",
"[O]",
"[C][C][N][=C][C][=C][C][=C][N][Branch1][#Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=Ring1][P][N][Ring1][S][Ring1][N]"
],
"smiles": [
"CCO",
"Cc1nc2cccc3n(CCCCCN4C(=O)c5ccccc5C4=O)c(=O)c1n23",
"NN",
"O",
"Cc1nc2cccc3n(CCCCCN)c(=O)c1n23"
]
}
|
242
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "242",
"role": "assistant"
}
] |
482 |
{
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][N][C][C][O][C][C][Ring1][=Branch1]",
"[C][N][O][C]",
"[Cl]",
"[Cl]",
"[Cl][C][C][Cl]",
"[C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CN(C)C=O",
"CN(CC(=O)O)Cc1ccccc1",
"CN1CCOCC1",
"CNOC",
"Cl",
"Cl",
"ClCCCl",
"CON(C)C(=O)CN(C)Cc1ccccc1"
]
}
|
54
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "54",
"role": "assistant"
}
] |
483 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[Cl][C][Cl]",
"[N][C][C][=C][N][C][=N][C][=C][Ring1][Branch1][S][Ring1][Branch2]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=C][O]",
"[K+1]",
"[K+1]",
"[O][=C][N][C][C][=C][N][C][=N][C][=C][Ring1][Branch1][S][Ring1][Branch2]"
],
"smiles": [
"CC(=O)O",
"ClCCl",
"NCc1cn2cncc2s1",
"O",
"O=C([O-])[O-]",
"O=CO",
"[K+]",
"[K+]",
"O=CNCc1cn2cncc2s1"
]
}
|
370
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "370",
"role": "assistant"
}
] |
484 |
{
"selfies": [
"[C][C][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][C][C][C][C][Ring1][Branch1][=O]",
"[N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=N][O][C][=C][C][Branch1][C][Cl][=N][C][=N][Ring1][#Branch1][C][=C][Ring1][=C]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CCCCCC",
"CCOC(C)=O",
"CN1CCCC1=O",
"Nc1ccccc1",
"O",
"O=[N+]([O-])c1ccc(Oc2cc(Cl)ncn2)cc1",
"O=[N+]([O-])c1ccc(Oc2cc(Nc3ccccc3)ncn2)cc1"
]
}
|
161
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "161",
"role": "assistant"
}
] |
485 |
{
"selfies": [
"[C][O]",
"[C][O]",
"[Cl]",
"[N][#C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][F]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2]"
],
"smiles": [
"CO",
"CO",
"Cl",
"N#Cc1cc(CC(=O)O)ccc1F",
"COC(=O)Cc1ccc(F)c(C#N)c1"
]
}
|
195
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "195",
"role": "assistant"
}
] |
486 |
{
"selfies": [
"[C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1]",
"[O]",
"[O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][=C][Ring2][Ring1][O]"
],
"smiles": [
"C(=NC1CCCCC1)=NC1CCCCC1",
"C1CCOC1",
"CCc1cccc(NC(C(=O)O)c2ccc(OC)nc2)c1",
"O",
"OC1CN2CCC1CC2",
"On1nnc2ccccc21",
"CCc1cccc(NC(C(=O)OC2CN3CCC2CC3)c2ccc(OC)nc2)c1"
]
}
|
17
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "17",
"role": "assistant"
}
] |
487 |
{
"selfies": [
"[C][C][C][N][C][C][Ring1][=Branch1]",
"[C][C][O]",
"[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1]",
"[O][=C][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1]",
"[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][N][=C][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C]"
],
"smiles": [
"C1CCNCC1",
"CCO",
"NC(=O)Nc1ccc2c(c1)CC(=O)N2",
"O=Cc1cc(Br)c[nH]1",
"NC(=O)Nc1ccc2c(c1)C(=Cc1cc(Br)c[nH]1)C(=O)N2"
]
}
|
440
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "440",
"role": "assistant"
}
] |
488 |
{
"selfies": [
"[C][=C][C][O][C][=C][C][Branch1][C][Br][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][Cl]",
"[C][C][SiH1][Branch1][Ring1][C][C][C][C]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][=C][C][O][C][=C][C][Branch1][C][Br][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][Cl]"
],
"smiles": [
"C=CCOc1cc(Br)cc(C(=O)c2ccccc2)c1Cl",
"CC[SiH](CC)CC",
"O=C(O)C(F)(F)F",
"O=S(=O)(O)C(F)(F)F",
"C=CCOc1cc(Br)cc(Cc2ccccc2)c1Cl"
]
}
|
181
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "181",
"role": "assistant"
}
] |
489 |
{
"selfies": [
"[C][O]",
"[O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[H][H]",
"[N][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]"
],
"smiles": [
"CO",
"O=C(COc1ccc([N+](=O)[O-])cc1)OCc1ccccc1",
"[H][H]",
"Nc1ccc(OCC(=O)OCc2ccccc2)cc1"
]
}
|
202
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "202",
"role": "assistant"
}
] |
490 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][N]",
"[O][=C][Branch1][C][O][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S]",
"[O][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1]",
"[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S]"
],
"smiles": [
"C1CCOC1",
"CC(C)N",
"O=C(O)Cn1c(-c2ccc(Cl)cc2)nc2cccnc21",
"O=C(n1ccnc1)n1ccnc1",
"CC(C)NC(=O)Cn1c(-c2ccc(Cl)cc2)nc2cccnc21"
]
}
|
230
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "230",
"role": "assistant"
}
] |
491 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][Branch1]"
],
"smiles": [
"CC(=O)Oc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(N)cc3)CC2)c1",
"CCN(C(C)C)C(C)C",
"CN(C)C=O",
"F[P-](F)(F)(F)(F)F",
"O=C(O)c1ccc2ccccc2c1",
"c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1",
"CC(=O)Oc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(NC(=O)c4ccc5ccccc5c4)cc3)CC2)c1"
]
}
|
50
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "50",
"role": "assistant"
}
] |
492 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][N][Ring1][Branch1][C][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][N][C][=C][C][=C][N][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)c1ccc(-c2nc(N3CCOCC3)c3ccc4c(ccn4C)c3n2)cc1",
"O",
"[Na+]",
"[OH-]",
"Cn1ccc2c3nc(-c4ccc(C(=O)O)cc4)nc(N4CCOCC4)c3ccc21"
]
}
|
247
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
493 |
{
"selfies": [
"[C][C][=C][C][=C][Branch1][N][C][Branch1][Ring1][C][N][C][C][Branch1][C][C][C][C][=N][Ring1][=N]",
"[C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C]",
"[C][C][=C][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][#Branch1]"
],
"smiles": [
"Cc1ccc(C(CN)CC(C)C)cn1",
"Cc1cccc(C(=O)O)c1C",
"Cc1ccc(C(CNC(=O)c2cccc(C)c2C)CC(C)C)cn1"
]
}
|
334
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
494 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][Ring1][#Branch2][Ring1][Ring2]",
"[O]",
"[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[K+1]",
"[Li+1]",
"[Na+1]",
"[Na+1]",
"[O][=C][N][C][=C][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][Branch2][N][C][C][C][Ring1][=C][Ring1][Ring2]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)c1cnc2c(c1)NC(=O)C1CCN21",
"O",
"O=C([O-])C(O)C(O)C(=O)[O-]",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[K+]",
"[Li+]",
"[Na+]",
"[Na+]",
"O=C1Nc2cc(CO)cnc2N2CCC12"
]
}
|
522
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "522",
"role": "assistant"
}
] |
495 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][Branch2][Branch1][#Branch1][O][C][C][C][C][=C][Branch2][Ring1][P][O][C][=C][C][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][Ring1][#C][F][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O][=C][C][=C][Ring2][Ring2][C][Ring2][Ring2][Branch1]",
"[C][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1]",
"[Cl][Pd][Cl]",
"[Fe+2]",
"[C][=C][C][=C][Branch2][Ring1][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C-1][C][=C][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C]",
"[C][=C][C][=C][Branch2][Ring1][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C-1][C][=C][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C]",
"[C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][Branch2][Ring2][=C][O][C][C][C][C][=C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][=N][F][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][S][Ring2][Ring2][Ring1]"
],
"smiles": [
"COC(=O)CC1COc2cc(OC3CCc4c(Oc5ccc(B6OC(C)(C)C(C)(C)O6)cc5F)ccc(F)c43)ccc21",
"Cc1cccc(Br)n1",
"Cl[Pd]Cl",
"[Fe+2]",
"c1ccc(P(c2ccccc2)[c-]2cccc2)cc1",
"c1ccc(P(c2ccccc2)[c-]2cccc2)cc1",
"COC(=O)CC1COc2cc(OC3CCc4c(Oc5ccc(-c6cccc(C)n6)cc5F)ccc(F)c43)ccc21"
]
}
|
939
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "939",
"role": "assistant"
}
] |
496 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][B][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1]",
"[Na+1]",
"[Na+1]",
"[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C#N)c1ccc(I)cc1",
"CCOC(C)=O",
"O",
"O=C([O-])[O-]",
"OB(O)c1ccc(N(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1",
"[Na+]",
"[Na+]",
"CC(C)(C#N)c1ccc(-c2ccc(N(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)cc1"
]
}
|
855
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "855",
"role": "assistant"
}
] |
497 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[C][C][=C][C][Branch1][C][N][=N][C][Branch1][C][Br][=C][Ring1][Branch2]",
"[Cl][C][Cl]",
"[F][C][Branch1][C][F][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1]",
"[Cl-1]",
"[K+1]",
"[NH4+1]",
"[C][C][=C][C][Branch1][C][Br][=N][C][Branch1][P][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][=N][Ring1][=Branch2][=C][Ring1][P]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)[O-]",
"Cc1cc(N)nc(Br)c1",
"ClCCl",
"FC(F)c1ccnc(Cl)c1",
"[Cl-]",
"[K+]",
"[NH4+]",
"Cc1cc(Br)nc(Nc2cc(C(F)F)ccn2)c1"
]
}
|
606
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "606",
"role": "assistant"
}
] |
498 |
{
"selfies": [
"[Br][B][Branch1][C][Br][Br]",
"[C][O]",
"[C][O][C][=C][N][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=N][C][=C][Ring1][#Branch1][O]"
],
"smiles": [
"BrB(Br)Br",
"CO",
"COc1cnc(Br)cc1C(=O)NCc1ccc(F)cc1",
"ClCCl",
"O=C(NCc1ccc(F)cc1)c1cc(Br)ncc1O"
]
}
|
424
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "424",
"role": "assistant"
}
] |
499 |
{
"selfies": [
"[C][C][Branch1][C][C][=C][Branch1][C][Cl][N][Branch1][C][C][C]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Cl][C][Cl]",
"[N][C][C][C][C][C][C][Ring1][=Branch1][O]",
"[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]",
"[O][=C][Branch1][C][O][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][Br][N][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F]",
"[O][=C][Branch1][O][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][Br][N][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CC(C)=C(Cl)N(C)C",
"CCN(C(C)C)C(C)C",
"CCOC(C)=O",
"ClCCl",
"NC1CCCCC1O",
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"O=C(O)c1nc(-c2ccc(Cl)cc2)c(Br)nc1C(F)(F)F",
"O=C(NC1CCCCC1O)c1nc(-c2ccc(Cl)cc2)c(Br)nc1C(F)(F)F"
]
}
|
697
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "697",
"role": "assistant"
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.