id
int64 0
360k
| molecules
dict | ground_truth
stringclasses 1k
values | messages
listlengths 3
3
|
|---|---|---|---|
700 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][#Branch1]",
"[C][O]",
"[Cl]",
"[C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][S]"
],
"smiles": [
"C1COCCO1",
"CN1CCN(Cc2ccc(NC(=O)OC(C)(C)C)nc2)C(C)(C)C1",
"CO",
"Cl",
"CN1CCN(Cc2ccc(N)nc2)C(C)(C)C1"
]
}
|
885
|
[
{
"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": "885",
"role": "assistant"
}
] |
701 |
{
"selfies": [
"[N][C][C][O]",
"[O][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]",
"[O][C][C][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]"
],
"smiles": [
"NCCO",
"O=Cc1ccc2ccccc2n1",
"OCCNCc1ccc2ccccc2n1"
]
}
|
775
|
[
{
"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": "775",
"role": "assistant"
}
] |
702 |
{
"selfies": [
"[C][C][C][=C][N][=C][Branch1][P][N][C][C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][N][=C][Ring1][S]",
"[C][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][F]",
"[C][C][C][=C][N][=C][Branch2][Ring2][#C][N][C][C][C][Branch2][Ring2][Ring1][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][N][=C][N][=C][Ring1][Branch1][C][C][Branch1][C][F][=C][Ring1][=N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2][N][=C][Ring2][Ring1][#C]"
],
"smiles": [
"CCc1cnc(N2CCC(NC3CC3)CC2)nc1",
"Cc1ncnn1-c1ccc(C(=O)O)cc1F",
"CCc1cnc(N2CCC(N(C(=O)c3ccc(-n4ncnc4C)c(F)c3)C3CC3)CC2)nc1"
]
}
|
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": "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": "44",
"role": "assistant"
}
] |
703 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N]",
"[C][O]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)C(CC)C1CCC(Oc2ccncc2)CC1",
"CO",
"O",
"[Li+]",
"[OH-]",
"CCC(C(=O)O)C1CCC(Oc2ccncc2)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": "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>",
"role": "user"
},
{
"content": "7",
"role": "assistant"
}
] |
704 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][P][Branch1][C][C][Branch1][C][C][=O][=C][Ring1][#Branch2][N][=Ring2][Ring2][Branch1]",
"[C][C][Branch1][C][C][O]",
"[Cl]",
"[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring1][P][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][P][Branch1][C][C][Branch1][C][C][=O][=C][Ring1][#Branch2][N][=Ring2][Ring2][#C]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Cl)n3)c3ccccc23)n(-c2cccc(P(C)(C)=O)c2)n1",
"CC(C)O",
"Cl",
"Nc1ccc2c(c1)NC(=O)C2",
"CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5)n3)c3ccccc23)n(-c2cccc(P(C)(C)=O)c2)n1"
]
}
|
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": "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>",
"role": "user"
},
{
"content": "808",
"role": "assistant"
}
] |
705 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]",
"[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][N][=C][Ring1][=Branch1][Cl]",
"[K+1]",
"[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][#C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][S]"
],
"smiles": [
"CC(C)(C)OC(=O)NCCc1cccc(O)c1",
"CN(C)C=O",
"O",
"O=C([O-])[O-]",
"O=[N+]([O-])c1cccnc1Cl",
"[K+]",
"[K+]",
"CC(C)(C)OC(=O)NCCc1cccc(Oc2ncccc2[N+](=O)[O-])c1"
]
}
|
516
|
[
{
"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>>><molecule_2d>",
"role": "user"
},
{
"content": "516",
"role": "assistant"
}
] |
706 |
{
"selfies": [
"[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1]",
"[O][=C][C][NH1][C][=C][Branch2][Ring1][#Branch1][C][=Ring1][Branch1][C][C][C][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][C][C][C][C][Ring2][Ring1][Ring2]",
"[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch2][Ring2][=Branch1][=C][C][NH1][C][=C][Branch2][Ring1][#Branch1][C][=Ring1][Branch1][C][C][C][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][C][C][C][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=C]"
],
"smiles": [
"CCS(=O)(=O)c1ccc2c(c1)CC(=O)N2",
"O=Cc1[nH]c2c(c1CCCN1CCN(C(=O)CO)CC1)CCCC2",
"CCS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCCN1CCN(C(=O)CO)CC1)CCCC3)C(=O)N2"
]
}
|
911
|
[
{
"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>",
"role": "user"
},
{
"content": "911",
"role": "assistant"
}
] |
707 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][O][C][Branch1][C][C][=O]",
"[I][I]",
"[O][C][C][C][C][C][=C][O][Ring1][=Branch1]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][O][C][C][C][C][C][=C][O][Ring1][=Branch1]"
],
"smiles": [
"CC(=O)OC(C)=O",
"CCOC(C)=O",
"II",
"OCC1CCC=CO1",
"c1ccncc1",
"CC(=O)OCC1CCC=CO1"
]
}
|
254
|
[
{
"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": "254",
"role": "assistant"
}
] |
708 |
{
"selfies": [
"[C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][Br]"
],
"smiles": [
"CC(C)(C)OC(=O)CCN",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"CN(C)C=O",
"Cc1cc(C(=O)O)ccc1Br",
"Cl",
"F[P-](F)(F)(F)(F)F",
"Cc1cc(C(=O)NCCC(=O)OC(C)(C)C)ccc1Br"
]
}
|
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 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": "334",
"role": "assistant"
}
] |
709 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][O][=Ring1][#Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][#C]"
],
"smiles": [
"Br",
"CC1(C(=O)O)CC1",
"CCN(C(C)C)C(C)C",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"CN(C)C=O",
"COC(=O)c1cccc2[nH]c3c(c(=O)c12)CCNC3",
"F[P-](F)(F)(F)(F)F",
"COC(=O)c1cccc2[nH]c3c(c(=O)c12)CCN(C(=O)C1(C)CC1)C3"
]
}
|
146
|
[
{
"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": "146",
"role": "assistant"
}
] |
710 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Branch1][Branch1][C][C][N][Branch2][Ring2][O][C][=C][N][=C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][=N][C][Ring2][Ring1][P]",
"[Cl]",
"[Cl][C][Cl]",
"[N][C][=Branch1][C][=O][C][=C][C][Branch1][S][N][C][C][C][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][=Branch2][=C][N][=C][Ring1][#C][O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=C]"
],
"smiles": [
"C1COCCO1",
"CC(C)(C)OC(=O)N1CCC2(CCN(c3cnc(Oc4ccc(Oc5cccc(F)c5)cc4)c(C(N)=O)c3)C2)C1",
"Cl",
"ClCCl",
"NC(=O)c1cc(N2CCC3(CCNC3)C2)cnc1Oc1ccc(Oc2cccc(F)c2)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": "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": "575",
"role": "assistant"
}
] |
711 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][C][C][O]",
"[N][C][C][C][O][C][C][Ring1][=Branch1]",
"[N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=N][Ring1][=Branch2]",
"[O]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][#C]"
],
"smiles": [
"CC(=O)O",
"CCCCO",
"NC1CCOCC1",
"Nc1nc(Cl)c(N)c(Cl)n1",
"O",
"O=C([O-])O",
"[Na+]",
"Nc1nc(Cl)c(N)c(NC2CCOCC2)n1"
]
}
|
166
|
[
{
"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": "166",
"role": "assistant"
}
] |
712 |
{
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][N][N][=C][N][=C][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br]",
"[N][#C][Cu]",
"[C][N][N][=C][N][=C][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][#N]"
],
"smiles": [
"CN(C)C=O",
"Cn1ncnc1-c1cc(F)ccc1Br",
"N#C[Cu]",
"Cn1ncnc1-c1cc(F)ccc1C#N"
]
}
|
531
|
[
{
"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>",
"role": "user"
},
{
"content": "531",
"role": "assistant"
}
] |
713 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2]",
"[Cl]",
"[O][=C][Branch1][C][O][C][=C][C][=N][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C]",
"[C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C]"
],
"smiles": [
"CC(C)(N)COc1cccc2c1C(N)=NS(=O)(=O)N2",
"Cl",
"O=C(O)c1ccnc(-n2cnc3ccccc32)c1",
"CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(-n2cnc3ccccc32)c1"
]
}
|
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": "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>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
714 |
{
"selfies": [
"[C][C][O]",
"[Cl]",
"[Cl][Sn][Cl]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][Br]",
"[N][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][Br]"
],
"smiles": [
"CCO",
"Cl",
"Cl[Sn]Cl",
"O=[N+]([O-])c1cc(F)cnc1Br",
"Nc1cc(F)cnc1Br"
]
}
|
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": "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": "269",
"role": "assistant"
}
] |
715 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2]",
"[C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1]",
"[C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][C]"
],
"smiles": [
"COc1ccc(CCl)cc1",
"Cc1c(C)c2c(c(C)c1O)C(c1ccc(N3CCOCC3)cc1)C(C)(C)O2",
"COc1ccc(COc2c(C)c(C)c3c(c2C)C(c2ccc(N4CCOCC4)cc2)C(C)(C)O3)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>",
"role": "user"
},
{
"content": "49",
"role": "assistant"
}
] |
716 |
{
"selfies": [
"[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][=O]",
"[C][O][C][=N][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2]",
"[Cl][C][Cl]",
"[C][O][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CC(C)OC(=O)c1ccccc1S(=O)(=O)N=C=O",
"COc1nc(C)nc(N)n1",
"ClCCl",
"COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC(C)C)n1"
]
}
|
566
|
[
{
"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>",
"role": "user"
},
{
"content": "566",
"role": "assistant"
}
] |
717 |
{
"selfies": [
"[Cl][C][Cl]",
"[Cl][I]",
"[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]",
"[N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"ClCCl",
"ClI",
"Nc1ccccc1C(F)(F)F",
"Nc1ccc(I)cc1C(F)(F)F"
]
}
|
466
|
[
{
"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>",
"role": "user"
},
{
"content": "466",
"role": "assistant"
}
] |
718 |
{
"selfies": [
"[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Ring1][S]",
"[C][C][O]",
"[N][N]",
"[O]",
"[Pd]",
"[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][=C]"
],
"smiles": [
"CC1(C)CCC(=O)Nc2ccc([N+](=O)[O-])cc21",
"CCO",
"NN",
"O",
"[Pd]",
"CC1(C)CCC(=O)Nc2ccc(N)cc21"
]
}
|
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": "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>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
719 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[N][#C][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]",
"[O]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[Na+1]",
"[OH1-1]",
"[N][C][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]"
],
"smiles": [
"C1CCOC1",
"N#Cc1ccc(NCc2ccccc2)cc1",
"O",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"[Na+]",
"[OH-]",
"NCc1ccc(NCc2ccccc2)cc1"
]
}
|
175
|
[
{
"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>",
"role": "user"
},
{
"content": "175",
"role": "assistant"
}
] |
720 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][S][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Ring1][#C][N][C][Ring2][Ring1][Ring1][=O]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O][=C][N][=C][Ring1][O][N][C][Ring1][#C][=O]"
],
"smiles": [
"COC(=O)C1Cc2cc(C=CC(=O)OC(C)(C)C)cnc2NC1=O",
"ClCCl",
"O=C(O)C(F)(F)F",
"COC(=O)C1Cc2cc(C=CC(=O)O)cnc2NC1=O"
]
}
|
158
|
[
{
"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": "158",
"role": "assistant"
}
] |
721 |
{
"selfies": [
"[C][O]",
"[C][C][=C][N][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][#Branch1][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring2][Ring2]",
"[N][N]",
"[O]",
"[O]",
"[Ni]",
"[C][C][=C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch1][C][N][C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][Branch1][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring2][C]"
],
"smiles": [
"CO",
"Cc1cn(-c2ccc([N+](=O)[O-])c(-n3cc(C)nc3-c3cc(Cl)ccc3Cl)n2)c(-c2cc(Cl)ccc2Cl)n1",
"NN",
"O",
"O",
"[Ni]",
"Cc1cn(-c2ccc(N)c(-n3cc(C)nc3-c3cc(Cl)ccc3Cl)n2)c(-c2cc(Cl)ccc2Cl)n1"
]
}
|
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": "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>",
"role": "user"
},
{
"content": "269",
"role": "assistant"
}
] |
722 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][Ring1][=N]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][O][C][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[Cl]",
"[Cl][C][Cl]",
"[O]",
"[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][Ring1][C][Ring2][Ring2][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCC(c2cccc(N)c2)CC1",
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"CN(C)c1ccncc1",
"COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCC(=O)O)C1c1ccc(F)cc1",
"Cl",
"ClCCl",
"O",
"COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCC(=O)Nc2cccc(C3CCN(C(=O)OC(C)(C)C)CC3)c2)C1c1ccc(F)cc1"
]
}
|
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 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": "365",
"role": "assistant"
}
] |
723 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N][Branch1][S][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][C][=C][Branch2][Ring1][C][O][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][P]",
"[Cl]",
"[O]",
"[Cl-1]",
"[Na+1]",
"[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N][Branch1][S][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][C][=C][Branch1][#Branch2][O][C][C][C][C][=Branch1][C][=O][O][C][=N][Ring1][=N]"
],
"smiles": [
"C1COCCO1",
"COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(Cl)cc(Cl)c1)c1ncc(OCCCC(=O)OC(C)(C)C)cn1",
"Cl",
"O",
"[Cl-]",
"[Na+]",
"COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(Cl)cc(Cl)c1)c1ncc(OCCCC(=O)O)cn1"
]
}
|
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": "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": "278",
"role": "assistant"
}
] |
724 |
{
"selfies": [
"[F][C][=C][C][=C][Branch1][=C][C][C][=N][N][C][=Ring1][Branch1][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][#C]",
"[F][C][=C][C][=C][Branch1][=C][C][N][=N][N][C][=Ring1][Branch1][C][N][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][S]",
"[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=N][Ring1][Branch2][N][C][C][N][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][N][C][Ring1][S]",
"[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][N][N][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring1][=N][C][Ring1][P]"
],
"smiles": [
"Fc1ccc(-c2cnn3c2CNCC3)cc1",
"Fc1ccc(-c2nnn3c2CNCC3)c(F)c1",
"O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1",
"O=C(Nc1ccc(F)c(Cl)n1)N1CCn2ncc(-c3ccc(F)cc3)c2C1",
"O=C(Nc1ccc(F)c(Cl)c1)N1CCn2nnc(-c3ccc(F)cc3F)c2C1"
]
}
|
525
|
[
{
"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>",
"role": "user"
},
{
"content": "525",
"role": "assistant"
}
] |
725 |
{
"selfies": [
"[C][C][C][C][=C][Branch1][Ring1][C][=O][C][C]",
"[C][C][C][C][C][Branch1][Ring1][C][=O][C][C]",
"[C][C][C][C][C][C][C]",
"[C][C][C][C][C][Branch1][Ring1][C][C][C][O]"
],
"smiles": [
"CCCC=C(C=O)CC",
"CCCCC(C=O)CC",
"CCCCCCC",
"CCCCC(CC)CO"
]
}
|
223
|
[
{
"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": "223",
"role": "assistant"
}
] |
726 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][Ring1][=Branch2]",
"[C][C][=N][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][C][=C][Ring1][Branch2][S][Ring1][O]",
"[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][S][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][Cl][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"COc1cccc(C(=O)Cl)c1",
"Cc1nc2c(Cl)c(N)ccc2s1",
"COc1cccc(C(=O)Nc2ccc3sc(C)nc3c2Cl)c1"
]
}
|
11
|
[
{
"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": "11",
"role": "assistant"
}
] |
727 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][=C][C][=C][C][=C][Branch1][C][Br][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][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2]",
"[Cl][C][Cl]",
"[O][=Se][=O]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][C][=C][Branch1][Ring1][C][=O][N][=C][Ring1][=N][Ring1][Branch2][C][C][Ring2][Ring1][Ring1]"
],
"smiles": [
"C1COCCO1",
"Cc1ccc2cc(Br)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2n1",
"ClCCl",
"O=[Se]=O",
"CC(C)(C)OC(=O)N1CCN(c2cc(Br)cc3ccc(C=O)nc23)CC1"
]
}
|
619
|
[
{
"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": "619",
"role": "assistant"
}
] |
728 |
{
"selfies": [
"[C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O]",
"[OH1-1]",
"[OH1-1]",
"[Pd+2]",
"[C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][C][C][Ring1][=C]"
],
"smiles": [
"CC1(NC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1",
"CCOC(C)=O",
"CO",
"[OH-]",
"[OH-]",
"[Pd+2]",
"CC1(NC(=O)OC(C)(C)C)CCNCC1"
]
}
|
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": "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": "84",
"role": "assistant"
}
] |
729 |
{
"selfies": [
"[C][=C][O][C][C][C][Ring1][=Branch1]",
"[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2]",
"[Cl][C][Cl]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F]",
"[C][=C][C][=NH1+1][C][=C][Ring1][=Branch1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][=N][F]"
],
"smiles": [
"C1=COCCC1",
"Cc1ccc(S(=O)(=O)[O-])cc1",
"ClCCl",
"O=[N+]([O-])c1ccc(O)cc1F",
"c1cc[nH+]cc1",
"O=[N+]([O-])c1ccc(OC2CCCCO2)cc1F"
]
}
|
319
|
[
{
"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>",
"role": "user"
},
{
"content": "319",
"role": "assistant"
}
] |
730 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2]",
"[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]",
"[O]",
"[O]",
"[O][C][C][O]",
"[C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1]"
],
"smiles": [
"COC(=O)C1(C)CCC(=O)CC1",
"Cc1ccc(S(=O)(=O)O)cc1",
"O",
"O",
"OCCO",
"c1ccccc1",
"COC(=O)C1(C)CCC2(CC1)OCCO2"
]
}
|
265
|
[
{
"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": "265",
"role": "assistant"
}
] |
731 |
{
"selfies": [
"[C][C][C][N][C][C][N][Ring1][=Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1]",
"[C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][N][Ring1][S]"
],
"smiles": [
"CC1CNCCN1",
"CCN(CC)CC",
"Cc1ccccc1",
"ClCCl",
"FC(F)(F)c1ccc(Cl)nc1",
"CC1CN(c2ccc(C(F)(F)F)cn2)CCN1"
]
}
|
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": "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": "220",
"role": "assistant"
}
] |
732 |
{
"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][Branch2][Ring2][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][N]",
"[C][O]",
"[Pd]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][N]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1",
"CO",
"[Pd]",
"CC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1"
]
}
|
806
|
[
{
"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": "806",
"role": "assistant"
}
] |
733 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[Cl][C][Cl]",
"[O]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][O][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2]"
],
"smiles": [
"CC(C)(C)OC(=O)NC(CO)c1ccc(F)c(Cl)c1",
"CS(=O)(=O)Cl",
"ClCCl",
"O",
"CC(C)(C)OC(=O)NC(COS(C)(=O)=O)c1ccc(F)c(Cl)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": "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": "0",
"role": "assistant"
}
] |
734 |
{
"selfies": [
"[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2]",
"[N][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][P][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][S][Ring2][Ring1][=N]",
"[N][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][P][=C][Branch2][Ring1][P][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][=N][Ring2][Ring1][C][S][Ring2][Ring2][Branch2]"
],
"smiles": [
"Nc1ccc2c(c1)NC(=O)CO2",
"Nc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Cl)n2)s1",
"Nc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc4c(c3)NC(=O)CO4)n2)s1"
]
}
|
907
|
[
{
"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": "907",
"role": "assistant"
}
] |
735 |
{
"selfies": [
"[C][N][Branch1][C][C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][Branch1][C][C][C][Ring1][S][=Ring1][O][=C][Branch2][Ring1][Ring2][C][Branch1][C][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][=C][Ring2][Ring1][P][C][#C][C][Branch1][C][C][Branch1][C][C][O]",
"[C][S][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][C][Branch1][C][N][=N][N][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][Branch2][Branch1][#Branch1][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][C][C][C][Ring1][Branch2][Branch1][C][F][F][=N][Ring2][Ring2][#C]",
"[O][=C][Branch1][C][O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][C][C][C][Ring1][Branch2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][Branch1][C][C][C][Ring1][S][=Ring1][O][=C][Branch2][Branch1][Branch1][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][C][C][C][Ring1][Branch2][Ring1][Ring1][N][=C][Ring2][Branch1][C][C][#C][C][Branch1][C][C][Branch1][C][C][O]"
],
"smiles": [
"CN(C)c1cc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c(C(N)Cc2cc(F)cc(F)c2)nc1C#CC(C)(C)O",
"CSc1ncc(-c2cccc3c(N)nn(C)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1",
"O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21",
"CN(C)c1cc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)nc1C#CC(C)(C)O"
]
}
|
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": "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": "230",
"role": "assistant"
}
] |
736 |
{
"selfies": [
"[C][C][#N]",
"[C][C][Branch1][C][C][O][B][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][=N][Branch1][C][C][C]",
"[C][C][Branch1][Ring1][C][O][C][Br]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][Branch1][Ring1][C][O][C][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]"
],
"smiles": [
"CC#N",
"CC1(C)OB(c2ccc(O)cc2)OC1(C)C",
"CC(CO)CBr",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"CC(CO)COc1ccc(B2OC(C)(C)C(C)(C)O2)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": "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>",
"role": "user"
},
{
"content": "75",
"role": "assistant"
}
] |
737 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O]",
"[C][O][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring1][C][=O][=C][Ring1][=Branch2][O]",
"[Cl]",
"[BH4-1]",
"[Na+1]",
"[C][O][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2][O]"
],
"smiles": [
"C1CCOC1",
"CCO",
"COc1cc(Br)cc(C=O)c1O",
"Cl",
"[BH4-]",
"[Na+]",
"COc1cc(Br)cc(CO)c1O"
]
}
|
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": "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": "356",
"role": "assistant"
}
] |
738 |
{
"selfies": [
"[C][#C][C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][Pd][Branch1][C][Cl][Branch2][Ring1][=C][PH0][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][PH0][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C]",
"[Cu][I]",
"[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][#C][C][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"C#CCO",
"CCN(CC)CC",
"CCOC(C)=O",
"CN(C)C=O",
"Cl[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1",
"O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(I)cc2)cc1",
"[Cu]I",
"O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(C#CCO)cc2)cc1"
]
}
|
664
|
[
{
"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>",
"role": "user"
},
{
"content": "664",
"role": "assistant"
}
] |
739 |
{
"selfies": [
"[C][C][O]",
"[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]",
"[H][H]",
"[OH1-1]",
"[OH1-1]",
"[Pd+2]",
"[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][C][C][Ring1][=Branch1]"
],
"smiles": [
"CCO",
"Fc1ccccc1CC1CCN(Cc2ccccc2)CC1",
"[H][H]",
"[OH-]",
"[OH-]",
"[Pd+2]",
"Fc1ccccc1CC1CCNCC1"
]
}
|
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": "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": "84",
"role": "assistant"
}
] |
740 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][O]",
"[C][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(=O)O",
"CCOC(=O)CCCC(C)c1ccccc1",
"O",
"O=S(=O)(O)O",
"CC(CCCC(=O)O)c1ccccc1"
]
}
|
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": "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": "7",
"role": "assistant"
}
] |
741 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O][C][Branch1][C][C][C][NH1][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][O]",
"[O]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=N][C][=C][C][=C][Branch1][Ring1][C][O][N][=C][Ring1][Branch2][NH1][Ring1][O]"
],
"smiles": [
"C1CCOC1",
"COC(=O)c1ccc2nc(-c3cc(OCc4ccccc4)ccc3OC(C)C)[nH]c2n1",
"O",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"CC(C)Oc1ccc(OCc2ccccc2)cc1-c1nc2ccc(CO)nc2[nH]1"
]
}
|
546
|
[
{
"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>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "546",
"role": "assistant"
}
] |
742 |
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch2][Ring2][=C][C][C][=C][C][=C][Branch2][Ring1][P][O][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][O][C][C]",
"[Na+1]",
"[OH1-1]",
"[C][C][O][C][Branch2][Ring2][=C][C][C][=C][C][=C][Branch2][Ring1][P][O][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]"
],
"smiles": [
"CCOC(=O)C(Cc1ccc(OCC=C(C)c2ccc(-c3cccc(C(C)=O)c3)cc2)cc1)OCC",
"[Na+]",
"[OH-]",
"CCOC(Cc1ccc(OCC=C(C)c2ccc(-c3cccc(C(C)=O)c3)cc2)cc1)C(=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 reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "7",
"role": "assistant"
}
] |
743 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F]",
"[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][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]"
],
"smiles": [
"COc1ccc(C(=O)O)cc1C(F)(F)F",
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"O=C(O)c1ccc(O)c(C(F)(F)F)c1"
]
}
|
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": "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>",
"role": "user"
},
{
"content": "48",
"role": "assistant"
}
] |
744 |
{
"selfies": [
"[C][C][=C][S][C][Branch2][Ring1][Branch2][C][=C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][C]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][C][=C][S][C][Branch1][=Branch2][C][=C][C][N][C][C][Ring1][=Branch1][=C][Ring1][O]"
],
"smiles": [
"Cc1csc(C2=CCN(C(=O)OC(C)(C)C)CC2)c1",
"O=C([O-])O",
"[Na+]",
"Cc1csc(C2=CCNCC2)c1"
]
}
|
800
|
[
{
"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": "800",
"role": "assistant"
}
] |
745 |
{
"selfies": [
"[C][C][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[H-1]",
"[Na+1]",
"[C][C][C][C][N][Branch2][Ring1][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C]"
],
"smiles": [
"CC1CCN(CCO)CC1",
"CN(C)C=O",
"O=[N+]([O-])c1ccc(F)cc1",
"[H-]",
"[Na+]",
"CC1CCN(CCOc2ccc([N+](=O)[O-])cc2)CC1"
]
}
|
485
|
[
{
"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>",
"role": "user"
},
{
"content": "485",
"role": "assistant"
}
] |
746 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][P]",
"[N][C][=N][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=N][Ring1][Branch2]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]",
"[Cs+1]",
"[C][N][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][O][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring2][Ring1][=Branch2]"
],
"smiles": [
"C1CCOC1",
"CCOC(C)=O",
"Cn1cc(-c2ccccc2C(O)C(F)(F)F)cn1",
"Nc1nc(Cl)cc(Cl)n1",
"O",
"O=C([O-])[O-]",
"[Cs+]",
"[Cs+]",
"Cn1cc(-c2ccccc2C(Oc2cc(Cl)nc(N)n2)C(F)(F)F)cn1"
]
}
|
653
|
[
{
"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": "653",
"role": "assistant"
}
] |
747 |
{
"selfies": [
"[C][O]",
"[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][C][C][C][C][Ring1][Branch1]",
"[BH4-1]",
"[Na+1]",
"[Pd]",
"[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][C][C][C][C][C][Ring1][Branch1]"
],
"smiles": [
"CO",
"Cc1ccc([N+](=O)[O-])cc1OC1CCCC1",
"[BH4-]",
"[Na+]",
"[Pd]",
"Cc1ccc(N)cc1OC1CCCC1"
]
}
|
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": "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": "1",
"role": "assistant"
}
] |
748 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[Cl]",
"[Cl]",
"[N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]"
],
"smiles": [
"C1COCCO1",
"CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"Cl",
"Cl",
"NC1(c2ccccc2)CCN(Cc2ccccc2)CC1",
"CC(C)(C)OC(=O)NC1(c2ccccc2)CCN(Cc2ccccc2)CC1"
]
}
|
686
|
[
{
"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>",
"role": "user"
},
{
"content": "686",
"role": "assistant"
}
] |
749 |
{
"selfies": [
"[C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][=N]",
"[O][B][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1]",
"[C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C]"
],
"smiles": [
"CN1C(=O)C(C)(C)c2ccc(Br)cc21",
"OB(O)c1cccnc1",
"CN1C(=O)C(C)(C)c2ccc(-c3cccnc3)cc21"
]
}
|
899
|
[
{
"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": "899",
"role": "assistant"
}
] |
750 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=N][O][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][=C]"
],
"smiles": [
"COC(=O)C(NC(=O)OC(C)(C)C)c1ccc(OCCO)cc1",
"CS(=O)(=O)Cl",
"c1ccncc1",
"COC(=O)C(NC(=O)OC(C)(C)C)c1ccc(OCCOS(C)(=O)=O)cc1"
]
}
|
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": "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": "0",
"role": "assistant"
}
] |
751 |
{
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][O]",
"[BH4-1]",
"[Na+1]",
"[O][=C][Branch1][Branch1][C][C][C][O][N][C][C][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][O]"
],
"smiles": [
"CCOC(C)=O",
"CO",
"COC(=O)CCC(=O)N1CCCc2c(Br)cccc21",
"[BH4-]",
"[Na+]",
"O=C(CCCO)N1CCCc2c(Br)cccc21"
]
}
|
343
|
[
{
"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": "343",
"role": "assistant"
}
] |
752 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][O]",
"[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CC(O)CC1CO",
"Cc1ccc(S(=O)(=O)Cl)cc1",
"c1ccncc1",
"Cc1ccc(S(=O)(=O)OCC2CC(O)CN2C(=O)OC(C)(C)C)cc1"
]
}
|
197
|
[
{
"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>",
"role": "user"
},
{
"content": "197",
"role": "assistant"
}
] |
753 |
{
"selfies": [
"[C][C][O]",
"[Cl][Sn][Cl]",
"[O][=C][Branch1][=C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]",
"[N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][P]"
],
"smiles": [
"CCO",
"Cl[Sn]Cl",
"O=C(C=Cc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1",
"Nc1ccc(C(=O)C=Cc2ccc(Br)cc2)cc1"
]
}
|
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": "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": "1",
"role": "assistant"
}
] |
754 |
{
"selfies": [
"[C][O]",
"[O]",
"[O][=C][Branch1][C][O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][O]",
"[NH4+1]",
"[C][O][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]"
],
"smiles": [
"CO",
"O",
"O=C(O)CCc1c[nH]c2ccccc12",
"O=S(=O)(O)O",
"[NH4+]",
"COC(=O)CCc1c[nH]c2ccccc12"
]
}
|
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": "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>",
"role": "user"
},
{
"content": "17",
"role": "assistant"
}
] |
755 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][C]",
"[Li+1]",
"[Na+1]",
"[OH1-1]",
"[OH1-1]",
"[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]"
],
"smiles": [
"COC(=O)c1ccc2c(c1)OCC2(C)c1ccc(OC)c(C23CC4CC(CC(C4)C2)C3)c1",
"[Li+]",
"[Na+]",
"[OH-]",
"[OH-]",
"COc1ccc(C2(C)COc3cc(C(=O)O)ccc32)cc1C12CC3CC(CC(C3)C1)C2"
]
}
|
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": "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>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
756 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][S][Branch1][C][C][=O]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][Ring1][=C]",
"[O][=C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][NH1][Ring1][O]",
"[Cu][I]",
"[K+1]",
"[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][Branch2][C][Ring2][Ring1][N]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCc2oc3ccc(Br)cc3c2C1",
"CCOC(C)=O",
"CS(C)=O",
"O",
"O=C([O-])[O-]",
"O=c1cc(OCc2ccccc2)cc[nH]1",
"O=c1ccc2cccc(O)c2[nH]1",
"[Cu]I",
"[K+]",
"[K+]",
"CC(C)(C)OC(=O)N1CCc2oc3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3c2C1"
]
}
|
349
|
[
{
"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>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "349",
"role": "assistant"
}
] |
757 |
{
"selfies": [
"[C][C][O][C][C]",
"[C][O]",
"[C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#C][Si][Branch1][C][C][Branch1][C][C][C]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][#C][C][=C][N][=C][C][=C][Ring1][=Branch1][C]"
],
"smiles": [
"CCOCC",
"CO",
"Cc1ccncc1C#C[Si](C)(C)C",
"O",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"C#Cc1cnccc1C"
]
}
|
337
|
[
{
"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>",
"role": "user"
},
{
"content": "337",
"role": "assistant"
}
] |
758 |
{
"selfies": [
"[Br][B][Branch1][C][Br][Br]",
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][N][Ring1][O]"
],
"smiles": [
"BrB(Br)Br",
"COc1cccc2c1OCC(=O)N2",
"ClCCl",
"O",
"O=C1COc2c(O)cccc2N1"
]
}
|
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": "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": "48",
"role": "assistant"
}
] |
759 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][=N][C][=C][N][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][F][=C][C][Ring2][Ring1][=N][=N][Ring2][Ring1][P][C][C][Ring2][Ring2][#Branch1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[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][F][C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][C][Ring1][N][=C][Ring1][S][=C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(C(=O)c4cc(NC(=O)Nc5cccc(C(F)(F)F)c5)ccc4F)cc3n2)CC1",
"ClCCl",
"O=C(O)C(F)(F)F",
"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(F)c(C(=O)c2ccc3ncc(N4CCNCC4)nc3c2)c1"
]
}
|
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 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": "575",
"role": "assistant"
}
] |
760 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1]",
"[C][C][=N][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=O]",
"[Cl][C][Cl]",
"[O]",
"[Na+1]",
"[C][C][=N][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N]"
],
"smiles": [
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"CC(C)(C)OC(=O)N1CCNCC1",
"Cc1nc(Br)ccc1C=O",
"ClCCl",
"O",
"[Na+]",
"Cc1nc(Br)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1"
]
}
|
757
|
[
{
"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": "757",
"role": "assistant"
}
] |
761 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O]",
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[O]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][=Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][N][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][=C][Ring2][Ring2][N]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)Oc1ccc(-c2cnc(N)c(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)n2)cc1",
"CC(C)(C)[Si](C)(C)Oc1ccc(CC(=O)Cl)cc1",
"CN(C)c1ccncc1",
"O",
"c1ccncc1",
"CC(C)(C)[Si](C)(C)Oc1ccc(CC(=O)Nc2ncc(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)nc2-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1"
]
}
|
399
|
[
{
"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": "399",
"role": "assistant"
}
] |
762 |
{
"selfies": [
"[C][O]",
"[Cl]",
"[C][N][C][=C][Branch2][Branch1][O][C][=C][C][=C][Branch2][Ring2][#C][C][Branch2][Ring2][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][S][C][Branch1][C][C][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][C][=C][C][Ring2][Ring2][Ring1][=O]",
"[C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][S][C][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C][=C][C][Ring2][Ring1][N][=O]"
],
"smiles": [
"CO",
"Cl",
"Cn1cc(-c2ccc(C3(c4nnc5n4CCSC(C)(CO[Si](C)(C)C(C)(C)C)C5)CC3)cc2)ccc1=O",
"Cn1cc(-c2ccc(C3(c4nnc5n4CCSC(C)(CO)C5)CC3)cc2)ccc1=O"
]
}
|
708
|
[
{
"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>",
"role": "user"
},
{
"content": "708",
"role": "assistant"
}
] |
763 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][Branch1][C][O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][Branch1][Ring1][C][N][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O]",
"[C][C][Branch1][C][O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][S][N][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][O][=O]"
],
"smiles": [
"CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"CCN(CC)CC",
"CC(O)CCCCn1c(=O)c2c(nc(CN)n2Cc2ccccc2)n(C)c1=O",
"CC(O)CCCCn1c(=O)c2c(nc(CNC(=O)OC(C)(C)C)n2Cc2ccccc2)n(C)c1=O"
]
}
|
631
|
[
{
"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>",
"role": "user"
},
{
"content": "631",
"role": "assistant"
}
] |
764 |
{
"selfies": [
"[C][C][#N]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][#Branch2]",
"[O][=C][Branch1][C][O-1][O]",
"[NH4+1]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][Cl][=C][Ring1][#Branch2]"
],
"smiles": [
"CC#N",
"CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1",
"O=C([O-])O",
"[NH4+]",
"c1ccncc1",
"CS(=O)(=O)c1ccc(C(N)=O)c(Cl)c1"
]
}
|
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": "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>",
"role": "user"
},
{
"content": "358",
"role": "assistant"
}
] |
765 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][O][Ring1][S]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][=C][C][=C][C][Branch1][C][Cl][=N][C][=N][C][Ring1][#Branch1][=C][Ring1][O]",
"[Cl]",
"[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2][=C][Ring2][Ring1][Ring1][=N][C][=N][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C]"
],
"smiles": [
"C1COCCO1",
"CC(C)(C)c1cc(NC(=O)Nc2cccc(O)c2)no1",
"CCOC(C)=O",
"COc1ccc2c(Cl)ncnc2c1",
"Cl",
"COc1ccc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2c1"
]
}
|
668
|
[
{
"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>",
"role": "user"
},
{
"content": "668",
"role": "assistant"
}
] |
766 |
{
"selfies": [
"[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][S][Ring1][N]",
"[C][N][C]",
"[Cl]",
"[Cl][C][C][Cl]",
"[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][S][Ring1][=C]"
],
"smiles": [
"CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc2ccc(C(=O)O)cc2s1",
"CNC",
"Cl",
"ClCCCl",
"CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc2ccc(C(=O)N(C)C)cc2s1"
]
}
|
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 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": "44",
"role": "assistant"
}
] |
767 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][N][N][=C][C][=C][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][=C][Branch2][Ring1][#Branch1][C][C][=N][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][N][C][=C][Ring2][Ring1][=N][Ring2][Ring1][S]",
"[Pd]",
"[C][N][N][=C][C][=C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F][=C][Branch2][Ring1][#Branch1][C][C][=N][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][N][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C]"
],
"smiles": [
"C1CCOC1",
"Cn1ncc2cc(Oc3ccc([N+](=O)[O-])cc3F)c(-c3cnn(C(=O)OC(C)(C)C)c3)cc21",
"[Pd]",
"Cn1ncc2cc(Oc3ccc(N)cc3F)c(-c3cnn(C(=O)OC(C)(C)C)c3)cc21"
]
}
|
335
|
[
{
"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>",
"role": "user"
},
{
"content": "335",
"role": "assistant"
}
] |
768 |
{
"selfies": [
"[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][C][O][C]",
"[O][=C][Branch1][C][Cl][C][Cl]",
"[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][Branch1][C][C][C][O][C]"
],
"smiles": [
"CCc1cccc(C)c1NC(C)COC",
"O=C(Cl)CCl",
"CCc1cccc(C)c1N(C(=O)CCl)C(C)COC"
]
}
|
160
|
[
{
"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>",
"role": "user"
},
{
"content": "160",
"role": "assistant"
}
] |
769 |
{
"selfies": [
"[C][O]",
"[C][C][=N][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][Ring2][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2]",
"[Pd]",
"[C][C][=N][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][O][N][C][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]"
],
"smiles": [
"CO",
"Cc1nn(-c2ccc(C(N)=O)c(NC3CCCCC3OCc3ccccc3)c2)c2c1C(=O)CC(C)(C)C2",
"[Pd]",
"Cc1nn(-c2ccc(C(N)=O)c(NC3CCCCC3O)c2)c2c1C(=O)CC(C)(C)C2"
]
}
|
178
|
[
{
"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>",
"role": "user"
},
{
"content": "178",
"role": "assistant"
}
] |
770 |
{
"selfies": [
"[C][C][O]",
"[C][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][C][C][O][Ring1][Branch1]",
"[N][N]",
"[C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][N][N][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][C]"
],
"smiles": [
"CCO",
"COC(=O)COc1c(C)cc(C)cc1C1CCCO1",
"NN",
"Cc1cc(C)c(OCC(=O)NN)c(C2CCCO2)c1"
]
}
|
130
|
[
{
"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": "130",
"role": "assistant"
}
] |
771 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[O]",
"[O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[Na+1]",
"[OH1-1]",
"[C][=C][C][=C][Branch1][S][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring1][P]"
],
"smiles": [
"C1CCOC1",
"O",
"O=C1CC(c2ccccc2)Sc2ccccc2N1",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"[Na+]",
"[OH-]",
"c1ccc(C2CCNc3ccccc3S2)cc1"
]
}
|
112
|
[
{
"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>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "112",
"role": "assistant"
}
] |
772 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N][Branch1][C][C][C]",
"[C][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O]",
"[Na+1]",
"[Pd+2]",
"[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][S][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][P]"
],
"smiles": [
"CC(=O)[O-]",
"CC(=O)[O-]",
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CC(C)(C)[O-]",
"CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(Br)cc1C3(C)C",
"Cc1cc(C)c(N)c(C)c1",
"Cc1ccccc1",
"O",
"[Na+]",
"[Pd+2]",
"Cc1cc(C)c(Nc2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2ccccc2-4)c(C)c1"
]
}
|
405
|
[
{
"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>",
"role": "user"
},
{
"content": "405",
"role": "assistant"
}
] |
773 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][S][Branch1][C][C][=O]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]",
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2]"
],
"smiles": [
"CC(C)(C)c1cncc(CO)c1",
"CCN(CC)CC",
"CS(C)=O",
"ClCCl",
"O=C(Cl)C(=O)Cl",
"CC(C)(C)c1cncc(C=O)c1"
]
}
|
520
|
[
{
"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>",
"role": "user"
},
{
"content": "520",
"role": "assistant"
}
] |
774 |
{
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[C][C][=C][C][Branch1][Ring1][C][Cl][=C][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1]",
"[F][C][Branch1][C][F][Branch1][C][F][C][=N][NH1][C][=C][Ring1][Branch1][Cl]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][=C][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"CCOC(C)=O",
"CN(C)C=O",
"Cc1cc(CCl)ccc1[N+](=O)[O-]",
"FC(F)(F)c1n[nH]cc1Cl",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"Cc1cc(Cn2cc(Cl)c(C(F)(F)F)n2)ccc1[N+](=O)[O-]"
]
}
|
842
|
[
{
"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": "842",
"role": "assistant"
}
] |
775 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[O][=C][Branch1][C][O-1][O]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[Na+1]",
"[C][N][Branch1][C][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"C1CCOC1",
"CN(C)CCC(=O)c1ccc(Cl)cc1",
"O=C([O-])O",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"[Na+]",
"CN(C)CCC(O)c1ccc(Cl)cc1"
]
}
|
24
|
[
{
"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>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "24",
"role": "assistant"
}
] |
776 |
{
"selfies": [
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][#N][S][C][Branch1][C][Cl][=C][Ring1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]",
"[O]",
"[Cl-1]",
"[Fe]",
"[NH4+1]",
"[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][#N][S][C][Branch1][C][Cl][=C][Ring1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCO",
"CCOC(=O)c1c(NC(=O)CC#N)sc(Cl)c1-c1ccc([N+](=O)[O-])cc1",
"O",
"[Cl-]",
"[Fe]",
"[NH4+]",
"CCOC(=O)c1c(NC(=O)CC#N)sc(Cl)c1-c1ccc(N)cc1"
]
}
|
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 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": "1",
"role": "assistant"
}
] |
777 |
{
"selfies": [
"[Cl]",
"[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1]",
"[O][=C][Branch1][Branch1][C][C][C][Cl][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[O][=C][Branch2][Ring1][#Branch1][C][C][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]"
],
"smiles": [
"Cl",
"Clc1ccccc1N1CCNCC1",
"O=C(CCCCl)N1CCc2ccccc21",
"O=C(CCCN1CCN(c2ccccc2Cl)CC1)N1CCc2ccccc21"
]
}
|
138
|
[
{
"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>",
"role": "user"
},
{
"content": "138",
"role": "assistant"
}
] |
778 |
{
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][O][C][Cl]",
"[Cl][C][Cl]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]",
"[C][O][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"COCCl",
"ClCCl",
"O=[N+]([O-])c1cccc(O)c1",
"COCOc1cccc([N+](=O)[O-])c1"
]
}
|
375
|
[
{
"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": "375",
"role": "assistant"
}
] |
779 |
{
"selfies": [
"[C][N]",
"[C][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][Branch1][C][F][=C][Ring1][=C][O][Ring1][P][C][=C][Ring2][Ring1][N]",
"[C][N][C][C][C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][Branch1][C][F][=C][Ring1][=C][O][Ring1][P]"
],
"smiles": [
"CN",
"Cc1ccc(S(=O)(=O)OCC2Cc3cc(-c4ccccc4Cl)cc(F)c3O2)cc1",
"CNCC1Cc2cc(-c3ccccc3Cl)cc(F)c2O1"
]
}
|
853
|
[
{
"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": "853",
"role": "assistant"
}
] |
780 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[O][=C][Branch1][C][Cl][C][Cl]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Cl]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)NCCN",
"CCN(C(C)C)C(C)C",
"CCOC(C)=O",
"O=C(Cl)CCl",
"CC(C)(C)OC(=O)NCCNC(=O)CCl"
]
}
|
45
|
[
{
"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>",
"role": "user"
},
{
"content": "45",
"role": "assistant"
}
] |
781 |
{
"selfies": [
"[C][C][Branch1][C][C][O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P][C][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Mn+4]",
"[O-2]",
"[O-2]",
"[C][C][Branch1][C][C][O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P][C][=O]"
],
"smiles": [
"CC(C)Oc1cc(-c2ccc(F)cc2F)c(C2CC2)cc1CO",
"Cc1ccccc1",
"[Mn+4]",
"[O-2]",
"[O-2]",
"CC(C)Oc1cc(-c2ccc(F)cc2F)c(C2CC2)cc1C=O"
]
}
|
179
|
[
{
"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": "179",
"role": "assistant"
}
] |
782 |
{
"selfies": [
"[C][C][C][Branch1][C][O][Branch2][Ring2][#Branch1][C][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][Br]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=N][C][#C][C][Branch1][C][O][Branch1][Ring1][C][C][C][C][C][Branch1][C][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][C]"
],
"smiles": [
"CCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CC",
"CCOC(=O)CCCCCBr",
"CCOC(=O)CCCCCOc1ccc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C"
]
}
|
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": "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": "75",
"role": "assistant"
}
] |
783 |
{
"selfies": [
"[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][O]",
"[O][=N+1][Branch1][C][O-1][O]",
"[O][=C][Branch1][C][O][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl]"
],
"smiles": [
"O=C(O)Cc1ccccc1Cl",
"O=S(=O)(O)O",
"O=[N+]([O-])O",
"O=C(O)Cc1cc([N+](=O)[O-])ccc1Cl"
]
}
|
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": "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": "21",
"role": "assistant"
}
] |
784 |
{
"selfies": [
"[C][N][C][C][N][Branch1][Ring2][C][C][N][C][C][Ring1][=Branch2]",
"[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=C][S][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][S][Ring1][P]",
"[C][N][C][C][N][Branch2][Ring2][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=C][S][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][S][Ring1][P][C][C][Ring2][Ring1][N]"
],
"smiles": [
"CN1CCN(CCN)CC1",
"O=C(O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1",
"CN1CCN(CCNC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)CC1"
]
}
|
736
|
[
{
"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": "736",
"role": "assistant"
}
] |
785 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][C][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][O][C]",
"[C][O]",
"[Cl]",
"[Li+1]",
"[OH1-1]",
"[C][C][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][O]"
],
"smiles": [
"C1CCOC1",
"CCOC(C)=O",
"CCSc1nc(N2CCOCC2)cc(C(F)(F)F)c1C(=O)OC",
"CO",
"Cl",
"[Li+]",
"[OH-]",
"CCSc1nc(N2CCOCC2)cc(C(F)(F)F)c1C(=O)O"
]
}
|
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": "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>",
"role": "user"
},
{
"content": "152",
"role": "assistant"
}
] |
786 |
{
"selfies": [
"[Br]",
"[C][C][=Branch1][C][=O][O]",
"[C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][=C]",
"[O]",
"[C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Ring1][=N]"
],
"smiles": [
"Br",
"CC(=O)O",
"CCCCCCCCc1ccc(-c2ccc(OC)cc2)nc1",
"O",
"CCCCCCCCc1ccc(-c2ccc(O)cc2)nc1"
]
}
|
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": "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": "48",
"role": "assistant"
}
] |
787 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][N][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2][C]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][Branch1][C][C][O][B][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]",
"[O]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]",
"[Cs+1]",
"[Pd]",
"[Pd]",
"[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Ring2][Ring1][=N][C]"
],
"smiles": [
"C1COCCO1",
"CC(=O)N1c2cc([N+](=O)[O-])c(Br)cc2N(C(=O)OC(C)C)CC1C",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CC1(C)OB(c2ccc(S(C)(=O)=O)cc2)OC1(C)C",
"O",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C([O-])[O-]",
"[Cs+]",
"[Cs+]",
"[Pd]",
"[Pd]",
"CC(=O)N1c2cc([N+](=O)[O-])c(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC(C)C)CC1C"
]
}
|
933
|
[
{
"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>>><molecule_2d>",
"role": "user"
},
{
"content": "933",
"role": "assistant"
}
] |
788 |
{
"selfies": [
"[C][C][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][N][=C][Ring1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring2][Ring1][C]",
"[C][O]",
"[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]",
"[O]",
"[C][C][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1]"
],
"smiles": [
"CCc1c(C)c2c(c(N)c1CC=C(C)CCC(=O)O)C(=O)OC2",
"CO",
"Cc1ccc(S(=O)(=O)O)cc1",
"O",
"CCc1c(C)c2c(c(N)c1CC=C(C)CCC(=O)OC)C(=O)OC2"
]
}
|
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": "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": "17",
"role": "assistant"
}
] |
789 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"CCN(CC)CC",
"NC1CN(Cc2ccccc2)CC1c1ccccc1",
"CC(C)(C)OC(=O)NC1CN(Cc2ccccc2)CC1c1ccccc1"
]
}
|
631
|
[
{
"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": "631",
"role": "assistant"
}
] |
790 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[C][C][I]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C]",
"[K+1]",
"[C][C][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring1][S]"
],
"smiles": [
"CC(C)(C)[O-]",
"CCI",
"CN(C)C=O",
"COc1ccc(-c2ccc(C(O)c3ccncc3)cc2)cc1OC",
"[K+]",
"CCOC(c1ccncc1)c1ccc(-c2ccc(OC)c(OC)c2)cc1"
]
}
|
307
|
[
{
"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>",
"role": "user"
},
{
"content": "307",
"role": "assistant"
}
] |
791 |
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][O][B][Branch1][C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][Ring1][P]",
"[C][O]",
"[Cl]",
"[O]",
"[Li][O]",
"[O][=C][Branch1][C][O][C][C][O][B][Branch1][C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][Ring1][P]"
],
"smiles": [
"CCOC(=O)CC1OB(O)c2cc(Oc3ccccc3)ccc21",
"CO",
"Cl",
"O",
"[Li]O",
"O=C(O)CC1OB(O)c2cc(Oc3ccccc3)ccc21"
]
}
|
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>",
"role": "user"
},
{
"content": "7",
"role": "assistant"
}
] |
792 |
{
"selfies": [
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Ring1][=Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][O][N][C][=N][C][=C][N][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][=C][N][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"O=C(O)c1ccc(B(O)O)cc1",
"O=S(=O)(Nc1nccnc1Cl)c1ccccc1Cl",
"O=C(O)c1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1"
]
}
|
875
|
[
{
"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": "875",
"role": "assistant"
}
] |
793 |
{
"selfies": [
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=C][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Ring1][=Branch2][=N][Ring1][=N]",
"[Cl]",
"[O][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C]",
"[C][O][C][=C][C][=C][N][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C][=C][C][Ring2][Ring1][N][=N][Ring2][Ring1][S]"
],
"smiles": [
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"CN(C)c1ccncc1",
"COc1ccc2ncc(C(=O)O)cc2n1",
"Cl",
"OCC1CCC(NCc2ccc3c(c2)OCCO3)CC1",
"COc1ccc2ncc(C(=O)OCC3CCC(NCc4ccc5c(c4)OCCO5)CC3)cc2n1"
]
}
|
521
|
[
{
"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>",
"role": "user"
},
{
"content": "521",
"role": "assistant"
}
] |
794 |
{
"selfies": [
"[C][C][O]",
"[Cl]",
"[O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][P]",
"[Fe]",
"[N][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][#C]"
],
"smiles": [
"CCO",
"Cl",
"O",
"O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1",
"[Fe]",
"Nc1ccc(C=Cc2ccc(N)cc2)cc1"
]
}
|
204
|
[
{
"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>",
"role": "user"
},
{
"content": "204",
"role": "assistant"
}
] |
795 |
{
"selfies": [
"[C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch1][N][Ring1][Branch1][C][C][F][C][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][Cl]",
"[Cl]",
"[Cl][C][Cl]",
"[Cl][C][Cl]",
"[Cl][C][Cl]",
"[O]",
"[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][F]"
],
"smiles": [
"CCNCc1ccccc1",
"COc1cccc2c1c1c(n2CCF)CCCC1C(=O)Cl",
"Cl",
"ClCCl",
"ClCCl",
"ClCCl",
"O",
"CCN(Cc1ccccc1)C(=O)C1CCCc2c1c1c(OC)cccc1n2CCF"
]
}
|
240
|
[
{
"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>>><molecule_2d>",
"role": "user"
},
{
"content": "240",
"role": "assistant"
}
] |
796 |
{
"selfies": [
"[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][Branch1][C][N][C][=C][Ring1][Branch2][Ring1][=N]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][C][Br]",
"[O]",
"[H-1]",
"[Na+1]",
"[C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][N][=C][Branch1][C][N][C][=C][Ring1][Branch2][Ring1][=C]"
],
"smiles": [
"CC1(C)C(=O)Nc2cc(N)c(N)cc21",
"CN(C)C=O",
"COCCBr",
"O",
"[H-]",
"[Na+]",
"COCCN1C(=O)C(C)(C)c2cc(N)c(N)cc21"
]
}
|
367
|
[
{
"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>",
"role": "user"
},
{
"content": "367",
"role": "assistant"
}
] |
797 |
{
"selfies": [
"[Br][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N]",
"[Br][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"BrCc1cccc(Br)c1",
"C1CCOC1",
"CCN(C(C)C)C(C)C",
"CCOC(C)=O",
"c1ccc(N2CCNCC2)nc1",
"Brc1cccc(CN2CCN(c3ccccn3)CC2)c1"
]
}
|
248
|
[
{
"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": "248",
"role": "assistant"
}
] |
798 |
{
"selfies": [
"[N][#C][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][N][Ring1][=Branch1][C][C][C][N][C][Ring1][#Branch1][=O]",
"[O][B][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2]",
"[N][#C][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=C][C][=C][N][Ring1][=Branch1][C][C][C][N][C][Ring1][#Branch1][=O]"
],
"smiles": [
"N#Cc1cc(Br)c2c(c1)cc1n2CCCNC1=O",
"OB(O)c1ccc(Cl)c(F)c1",
"N#Cc1cc(-c2ccc(Cl)c(F)c2)c2c(c1)cc1n2CCCNC1=O"
]
}
|
833
|
[
{
"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>",
"role": "user"
},
{
"content": "833",
"role": "assistant"
}
] |
799 |
{
"selfies": [
"[C][C][O]",
"[Cl][C][=C][C][Branch1][C][Cl][=N][C][=N][Ring1][#Branch1]",
"[N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[Cl][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][=N]"
],
"smiles": [
"CCO",
"Clc1cc(Cl)ncn1",
"Nc1ccccc1",
"O=C([O-])O",
"[Na+]",
"Clc1cc(Nc2ccccc2)ncn1"
]
}
|
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>",
"role": "user"
},
{
"content": "161",
"role": "assistant"
}
] |
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