id
int64 0
360k
| molecules
dict | ground_truth
stringclasses 1k
values | messages
listlengths 3
3
|
|---|---|---|---|
800 |
{
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][S][Branch1][C][C][=O]",
"[O][=C][Branch1][C][Cl][N][C][C][C][C][Ring1][Branch1]",
"[O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][C][=C][Ring2][Ring1][O]",
"[O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][=C][N][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1][C][=N][N][Ring2][Ring1][N][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][C]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CS(C)=O",
"O=C(Cl)N1CCCC1",
"O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCNCC5)nc4)cnn23)c1",
"O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCN(C(=O)N6CCCC6)CC5)nc4)cnn23)c1"
]
}
|
258
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "258",
"role": "assistant"
}
] |
801 |
{
"selfies": [
"[C][C][O]",
"[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Branch1][Ring2][C][C][Cl][C][=Branch1][C][=O][O][C][Ring1][O][=C][Ring1][P]",
"[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1]",
"[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N]"
],
"smiles": [
"CCO",
"COc1cc(OC)c2c(C)c(CCCl)c(=O)oc2c1",
"Fc1ccccc1N1CCNCC1",
"COc1cc(OC)c2c(C)c(CCN3CCN(c4ccccc4F)CC3)c(=O)oc2c1"
]
}
|
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": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "138",
"role": "assistant"
}
] |
802 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]",
"[N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl]",
"[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl]"
],
"smiles": [
"CC(=O)OC(C)=O",
"Nc1cc(F)c(F)cc1Cl",
"CC(=O)Nc1cc(F)c(F)cc1Cl"
]
}
|
6
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "6",
"role": "assistant"
}
] |
803 |
{
"selfies": [
"[C][=O]",
"[C][C][C][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][C][C][N][Ring1][S]",
"[O][=C][O]",
"[C][C][C][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][C][C][N][Ring1][S][C]"
],
"smiles": [
"C=O",
"CC1CN(c2ccc([N+](=O)[O-])cc2F)CCN1",
"O=CO",
"CC1CN(c2ccc([N+](=O)[O-])cc2F)CCN1C"
]
}
|
217
|
[
{
"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": "217",
"role": "assistant"
}
] |
804 |
{
"selfies": [
"[C][O][C][=C][C][Branch2][Ring1][P][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][Ring1][N][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][#Branch2][Cl]",
"[Cl]",
"[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch2][Cl][C][Branch1][Ring1][C][#N][=C][N][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][N]"
],
"smiles": [
"COc1cc(Nc2c(C#N)cnc3cc(NC(C)=O)c(OC)cc23)c(Cl)cc1Cl",
"Cl",
"COc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2cc1N"
]
}
|
66
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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>",
"role": "user"
},
{
"content": "66",
"role": "assistant"
}
] |
805 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][Ring1][O]",
"[Cl]",
"[N][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][Branch1]",
"[Na+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][Ring1][O]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)C1C2Oc3ccc(O)cc3C21",
"Cl",
"NC1C2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C12",
"[Na+]",
"[OH-]",
"O=C(O)C1C2Oc3ccc(O)cc3C21"
]
}
|
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": "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": "7",
"role": "assistant"
}
] |
806 |
{
"selfies": [
"[C][C][=Branch1][C][=O][Cl]",
"[Cl][C][Cl]",
"[N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]",
"[C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(=O)Cl",
"ClCCl",
"NCCc1cccc(Cl)c1",
"CC(=O)NCCc1cccc(Cl)c1"
]
}
|
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": "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": "45",
"role": "assistant"
}
] |
807 |
{
"selfies": [
"[C][C][C][C][C][C][C][C][N][C][C][C][N]",
"[O][=C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O]",
"[C][C][C][C][C][C][C][C][N][C][C][C][N][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O]"
],
"smiles": [
"CCCCCCCCNCCCN",
"O=CC(O)C(O)C(O)C(O)CO",
"CCCCCCCCNCCCNCC(O)C(O)C(O)C(O)CO"
]
}
|
426
|
[
{
"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": "426",
"role": "assistant"
}
] |
808 |
{
"selfies": [
"[C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O]"
],
"smiles": [
"C1CCOC1",
"CCN(C(C)C)C(C)C",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"Cc1cc(OCCCC2CCN(c3ccc(Cl)cn3)CC2)ccc1C(=O)O",
"ClCCl",
"F[P-](F)(F)(F)(F)F",
"NCCO",
"Cc1cc(OCCCC2CCN(c3ccc(Cl)cn3)CC2)ccc1C(=O)NCCO"
]
}
|
334
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
809 |
{
"selfies": [
"[C][C][C][C][C][C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][C][N][C][C][Ring1][=Branch1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][S][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N][O][C]",
"[Cl]",
"[Cl][C][Cl]",
"[O]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][C][C][S][C][Branch1][#C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][=Branch1][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring2][=Branch1]"
],
"smiles": [
"CCCCCC",
"CCN(CC)CC",
"CCN=C=NCCCN(C)C",
"CCOC(=O)CC1CCNCC1",
"CCOC(C)=O",
"COc1cccc(C2SC(CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC",
"Cl",
"ClCCl",
"O",
"On1nnc2ccccc21",
"CCOC(=O)CC1CCN(C(=O)CC2SC(c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c2nnc3C(F)(F)F)CC1"
]
}
|
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": "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>",
"role": "user"
},
{
"content": "146",
"role": "assistant"
}
] |
810 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Branch1][#C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][=C][Ring1][#Branch2][C][N][C][=Branch1][C][=O][O][C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring2][Branch2]",
"[C][O][C][C][N][C][Ring1][Ring2]",
"[Cl]",
"[C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Branch1][P][C][=C][N][=C][Branch1][O][N][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][N][C][=Branch1][C][=O][O][C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring2][#Branch2]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"COC(=O)CCc1ccc(OC)c(-c2cnc(S(C)(=O)=O)nc2CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2C)c1",
"COC1CNC1",
"Cl",
"COC(=O)CCc1ccc(OC)c(-c2cnc(N3CC(OC)C3)nc2CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2C)c1"
]
}
|
679
|
[
{
"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": "679",
"role": "assistant"
}
] |
811 |
{
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][C][O][C][C][Br]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring2][#Branch2][S][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring1]",
"[K+1]",
"[K+1]",
"[C][O][C][C][O][C][C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring2][#Branch2][S][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring1]"
],
"smiles": [
"CN(C)C=O",
"COCCOCCBr",
"O=C([O-])[O-]",
"Oc1ccc2nccc(Sc3ccc(Nc4nnc(-c5ccc(Cl)cc5)c5ccccc45)cc3)c2c1",
"[K+]",
"[K+]",
"COCCOCCOc1ccc2nccc(Sc3ccc(Nc4nnc(-c5ccc(Cl)cc5)c5ccccc45)cc3)c2c1"
]
}
|
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"
}
] |
812 |
{
"selfies": [
"[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][O][O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl]"
],
"smiles": [
"CCN(CC)CC",
"CN(C)C=O",
"CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C",
"F[P-](F)(F)(F)(F)F",
"Nc1cc(OC(F)(F)F)ccc1O",
"O",
"O=C(O)c1ccncc1Cl",
"O=C(Nc1cc(OC(F)(F)F)ccc1O)c1ccncc1Cl"
]
}
|
50
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "50",
"role": "assistant"
}
] |
813 |
{
"selfies": [
"[C][C][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]",
"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]",
"[Br][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]"
],
"smiles": [
"CC1COC(=O)O1",
"O=C1CCC(=O)N1Br",
"c1ccc2c(c1)Cc1ccccc1-2",
"Brc1ccc2c(c1)Cc1ccccc1-2"
]
}
|
4
|
[
{
"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": "4",
"role": "assistant"
}
] |
814 |
{
"selfies": [
"[C][C][C][N][C][Ring1][Branch1]",
"[C][C][#N]",
"[O]",
"[O][=C][Branch1][Ring1][C][Cl][N][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][N][=C][Ring2][Ring1][#Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[O][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][N][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"C1CCNC1",
"CC#N",
"O",
"O=C(CCl)Nc1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"O=C(CN1CCCC1)Nc1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1"
]
}
|
340
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "340",
"role": "assistant"
}
] |
815 |
{
"selfies": [
"[C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][N][Branch1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch2][F]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CN(C)C=O",
"CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C",
"CC(N)CO",
"F[P-](F)(F)(F)(F)F",
"O",
"O=C(O)c1ccc(CN(C2CCCCC2F)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1F",
"On1nnc2ccccc21",
"CC(CO)NC(=O)c1ccc(CN(C2CCCCC2F)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1F"
]
}
|
821
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "821",
"role": "assistant"
}
] |
816 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=Branch1][C][=O][Cl]",
"[C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][#Branch2]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][Ring1][=N]"
],
"smiles": [
"C1CCOC1",
"CC(=O)Cl",
"COc1ccc(C(=O)NCc2ccccc2)c2c1oc1ccc(N)cc12",
"c1ccncc1",
"COc1ccc(C(=O)NCc2ccccc2)c2c1oc1ccc(NC(C)=O)cc12"
]
}
|
9
|
[
{
"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": "9",
"role": "assistant"
}
] |
817 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=N][Ring1][S][=C][Ring2][Ring1][#Branch1][NH1][Ring2][Ring1][#Branch2]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[O][C][C][=C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=N][Ring1][S][=C][Ring2][Ring1][#Branch1][NH1][Ring2][Ring1][#Branch2]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)c1cc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2[nH]1",
"CCOC(C)=O",
"CO",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"OCc1cc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2[nH]1"
]
}
|
711
|
[
{
"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": "711",
"role": "assistant"
}
] |
818 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl]",
"[C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][=C][Ring1][#C]"
],
"smiles": [
"C1CCOC1",
"COC(=O)c1cc(C)ccc1Sc1ccccc1",
"Cl",
"c1ccccc1",
"Cc1ccc(Sc2ccccc2)c(CO)c1"
]
}
|
444
|
[
{
"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": "444",
"role": "assistant"
}
] |
819 |
{
"selfies": [
"[N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1]",
"[O][=C][Branch2][Ring1][=N][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1]"
],
"smiles": [
"NCCC(c1ccc(F)cc1)c1ccc(F)cc1",
"O=C(O)c1ccc(F)nc1",
"O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)nc1"
]
}
|
674
|
[
{
"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>",
"role": "user"
},
{
"content": "674",
"role": "assistant"
}
] |
820 |
{
"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][N][Branch1][Ring1][C][C][C][C]",
"[C][C][C][N][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[Cl][C][C][Cl]",
"[O][=C][Branch1][C][O-1][O]",
"[O][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]",
"[Na+1]",
"[Na+1]",
"[C][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][N][Ring1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"CCN(CC)CC",
"CC1CNCCN1C(=O)OC(C)(C)C",
"ClCCCl",
"O=C([O-])O",
"O=Cc1ccc([N+](=O)[O-])cc1",
"[Na+]",
"[Na+]",
"CC1CN(Cc2ccc([N+](=O)[O-])cc2)CCN1C(=O)OC(C)(C)C"
]
}
|
567
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "567",
"role": "assistant"
}
] |
821 |
{
"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][=C][Branch2][Ring2][=Branch1][C][N][=C][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][N][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]",
"[Cl]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[N][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][=C][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][N][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"C1COCCO1",
"CC(C)(C)OC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1",
"Cl",
"O=C([O-])O",
"[Na+]",
"Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1"
]
}
|
782
|
[
{
"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": "782",
"role": "assistant"
}
] |
822 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][O][C][=C][N][=C][C][Branch1][=Branch2][C][C][C][Ring1][Ring1][C][C][O][=C][Ring1][N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2]",
"[Cl][C][Cl]",
"[C][C][=C][C][=C][Branch2][Ring2][P][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Ring1][C][=C][N][=C][C][Branch2][Ring1][=Branch1][O][C][C][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring2][C]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCC1COc1cncc(C2CC2CCO)c1",
"CCN(CC)CC",
"CN(C)c1ccncc1",
"Cc1ccc(S(=O)(=O)Cl)cc1",
"ClCCl",
"Cc1ccc(S(=O)(=O)OCCC2CC2c2cncc(OCC3CCN3C(=O)OC(C)(C)C)c2)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 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": "197",
"role": "assistant"
}
] |
823 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][#Branch2][C][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][Ring1][O]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[C][C][Branch1][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][#Branch2][C][=N][C][=C][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][Branch2][S][Ring1][O]"
],
"smiles": [
"C1CCOC1",
"CC1(C)OC2CCCCC2N1c1nc2ccc(C#N)cc2s1",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"CC1(C)OC2CCCCC2N1c1nc2ccc(CN)cc2s1"
]
}
|
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": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "175",
"role": "assistant"
}
] |
824 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1]",
"[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][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][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Na+1]",
"[Pd]",
"[Pd]",
"[C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCCC(N)C1",
"CC(C)(C)[O-]",
"CCCCCCCCOc1ccc(Cl)nc1",
"CN(C)c1ccccc1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"[Na+]",
"[Pd]",
"[Pd]",
"CCCCCCCCOc1ccc(NC2CCCN(C(=O)OC(C)(C)C)C2)nc1"
]
}
|
70
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "70",
"role": "assistant"
}
] |
825 |
{
"selfies": [
"[C][C][C][N][C][C][Ring1][=Branch1]",
"[C][C][O]",
"[O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]",
"[O][=C][C][=C][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][NH1][Ring2][Ring1][C]",
"[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][=C][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][NH1][Ring2][Ring1][C]"
],
"smiles": [
"C1CCNCC1",
"CCO",
"O=C1Cc2ccccc2N1",
"O=Cc1cc2cc(OCCN3CCOCC3)ccc2[nH]1",
"O=C1Nc2ccccc2C1=Cc1cc2cc(OCCN3CCOCC3)ccc2[nH]1"
]
}
|
440
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "440",
"role": "assistant"
}
] |
826 |
{
"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][Ring1][Ring2][C][O]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[Cl][C][=C][N][=C][C][=N][Ring1][=Branch1]",
"[O][=S][=Branch1][C][=O][Branch1][C][O-1][O]",
"[H-1]",
"[K+1]",
"[Na+1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][O][C][=C][N][=C][C][=N][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)N1CCC1CO",
"ClC(Cl)Cl",
"Clc1cnccn1",
"O=S(=O)([O-])O",
"[H-]",
"[K+]",
"[Na+]",
"CC(C)(C)OC(=O)N1CCC1COc1cnccn1"
]
}
|
209
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "209",
"role": "assistant"
}
] |
827 |
{
"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][C][C][=C][C][Branch1][Ring2][C][C][=O][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring1][=C]",
"[C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][N][C][C][N][C][C][Ring1][=Branch1][C][O][C][Ring1][Branch2][C][=C][C][=C][Ring2][Ring1][C][C][O][C][Ring1][Branch1][=O]",
"[Cl][C][C][Cl]",
"[Na+1]",
"[C][C][=C][Branch2][Ring2][=N][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2][=O][C][Ring2][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][S][C][O][C][Ring1][Branch1][=O]"
],
"smiles": [
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"CC1Cc2cc(CC=O)ccc2C(=O)O1",
"Cc1c(C(O)CN2C3CNCC2COC3)ccc2c1COC2=O",
"ClCCCl",
"[Na+]",
"Cc1c(C(O)CN2C3COCC2CN(CCc2ccc4c(c2)CC(C)OC4=O)C3)ccc2c1COC2=O"
]
}
|
484
|
[
{
"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": "484",
"role": "assistant"
}
] |
828 |
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring2]",
"[K+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring2]"
],
"smiles": [
"CCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2cccc(Cl)c2)n1",
"[K+]",
"[OH-]",
"O=C(O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2cccc(Cl)c2)n1"
]
}
|
171
|
[
{
"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": "171",
"role": "assistant"
}
] |
829 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]",
"[Cl][C][C][Cl]",
"[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][NH1][C][=N][C][=C][C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1]",
"[Na+1]",
"[O][=C][NH1][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1]"
],
"smiles": [
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"ClCCCl",
"O=Cc1ccccc1",
"O=c1[nH]c2nccc(NC3CCNCC3)c2c2ccccc12",
"[Na+]",
"O=c1[nH]c2nccc(NC3CCN(Cc4ccccc4)CC3)c2c2ccccc12"
]
}
|
567
|
[
{
"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": "567",
"role": "assistant"
}
] |
830 |
{
"selfies": [
"[B]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[O]",
"[O][=C][Branch1][C][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]",
"[O][C][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]"
],
"smiles": [
"B",
"C1CCOC1",
"C1CCOC1",
"O",
"O=C(O)Cc1cccc(Oc2ccccc2)c1",
"OCCc1cccc(Oc2ccccc2)c1"
]
}
|
231
|
[
{
"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": "231",
"role": "assistant"
}
] |
831 |
{
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C]",
"[Cl][C][Cl]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]",
"[Cl-1]",
"[Na+1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C]"
],
"smiles": [
"Cc1ccccc1N(c1ccccc1)c1ccccc1C",
"ClCCl",
"ClCCl",
"O",
"O=C1CCC(=O)N1Br",
"[Cl-]",
"[Na+]",
"Cc1ccccc1N(c1ccc(Br)cc1)c1ccccc1C"
]
}
|
4
|
[
{
"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": "4",
"role": "assistant"
}
] |
832 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Ring1][=Branch2]",
"[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][=C][Ring1][P]",
"[Pd]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]"
],
"smiles": [
"COc1ccc(B(O)O)cc1",
"COc1cccc(CN(C)C(=O)c2ccc(Br)s2)c1",
"[Pd]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"COc1ccc(-c2ccc(C(=O)N(C)Cc3cccc(OC)c3)s2)cc1"
]
}
|
864
|
[
{
"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": "864",
"role": "assistant"
}
] |
833 |
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][=C][Ring1][=N][C][Branch1][C][O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1]",
"[C][O]",
"[Cl]",
"[Na+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][=C][Ring1][=N][C][Branch1][C][O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1]"
],
"smiles": [
"CCOC(=O)C(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1ccnc(F)c1",
"CO",
"Cl",
"[Na+]",
"[OH-]",
"O=C(O)C(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1ccnc(F)c1"
]
}
|
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": "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": "7",
"role": "assistant"
}
] |
834 |
{
"selfies": [
"[C][C][O]",
"[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][Cl][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1]",
"[C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CCO",
"Cc1ccc(-n2cc(-c3ccccc3)c(CC(=O)Cl)n2)cc1",
"c1ccccc1",
"c1ccncc1",
"CCOC(=O)Cc1nn(-c2ccc(C)cc2)cc1-c1ccccc1"
]
}
|
126
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "126",
"role": "assistant"
}
] |
835 |
{
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[N][#C][C][=C][C][=C][C][Branch1][P][C][=N][C][Branch1][C][N][=C][C][=C][S][C][Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring1][S]",
"[O]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]",
"[N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][C][Br][S][C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][P]"
],
"smiles": [
"CN(C)C=O",
"N#Cc1cccc(-c2nc(N)c3ccsc3n2)c1",
"O",
"O=C1CCC(=O)N1Br",
"N#Cc1cccc(-c2nc(N)c3cc(Br)sc3n2)c1"
]
}
|
807
|
[
{
"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": "807",
"role": "assistant"
}
] |
836 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=Branch1][C][=O][Cl]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]",
"[C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]"
],
"smiles": [
"C1CCOC1",
"CC(=O)Cl",
"CCN(CC)CC",
"CCOC(C)=O",
"Nc1nccc2c1ccn2C(=O)c1c(Cl)cccc1Cl",
"CC(=O)Nc1nccc2c1ccn2C(=O)c1c(Cl)cccc1Cl"
]
}
|
332
|
[
{
"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": "332",
"role": "assistant"
}
] |
837 |
{
"selfies": [
"[C][C][Branch1][C][C][C][N][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][C][Ring2][Ring1][#C][=O]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][Branch1][C][C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][C][Ring2][Ring1][O][=O]"
],
"smiles": [
"CC(C)Cn1c(C(=O)OC(C)(C)C)c(-c2ccccc2)c2cc(OCc3ccccc3)ccc2c1=O",
"O=C(O)C(F)(F)F",
"CC(C)Cn1c(C(=O)O)c(-c2ccccc2)c2cc(OCc3ccccc3)ccc2c1=O"
]
}
|
569
|
[
{
"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": "569",
"role": "assistant"
}
] |
838 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][S][Ring1][O][=Branch1][C][=O][=O]",
"[C][C][Branch1][C][C][=O]",
"[C][C][O][C][Branch1][C][C][=O]",
"[O]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[Na+1]",
"[OH1-1]",
"[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][S][Ring1][O][=Branch1][C][=O][=O]"
],
"smiles": [
"CC(C)(C)OC(=O)Nc1cccc2c1C(=O)c1sccc1CS2(=O)=O",
"CC(C)=O",
"CCOC(C)=O",
"O",
"O=C(O)C(F)(F)F",
"[Na+]",
"[OH-]",
"Nc1cccc2c1C(=O)c1sccc1CS2(=O)=O"
]
}
|
782
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "782",
"role": "assistant"
}
] |
839 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][N][O][C][C][Branch1][C][F][Branch1][C][F][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1]",
"[Cl][C][Cl]",
"[O][=S][=Branch1][C][=O][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch2][Ring1][O][O][C][C][Branch1][C][F][Branch1][C][F][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)[Si](OCC(F)(F)CO)(c1ccccc1)c1ccccc1",
"Cc1cccc(C)n1",
"ClCCl",
"O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"CC(C)(C)[Si](OCC(F)(F)COS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1"
]
}
|
582
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "582",
"role": "assistant"
}
] |
840 |
{
"selfies": [
"[Br][B][Branch1][C][Br][Br]",
"[C][O][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]"
],
"smiles": [
"BrB(Br)Br",
"COc1cccc(-c2ccccc2C(=O)O)c1",
"ClCCl",
"O=C(O)c1ccccc1-c1cccc(O)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": "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": "48",
"role": "assistant"
}
] |
841 |
{
"selfies": [
"[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][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][C][Ring2][Ring1][C]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][=C][Ring1][P][C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CC(C)S(=O)(=O)NC1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1",
"CS(=O)(=O)Cc1cccc(Br)c1",
"CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(CS(C)(=O)=O)c3)cc2C1"
]
}
|
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 reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "933",
"role": "assistant"
}
] |
842 |
{
"selfies": [
"[C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N]",
"[Cl][C][Cl]",
"[Cl][C][=N][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][O][C][=C][C][Branch1][=N][N][C][=N][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][=C][C][=C][Ring1][=C][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N]"
],
"smiles": [
"COc1cc(N)ccc1N1CCC(N2CCOCC2)CC1",
"ClCCl",
"Clc1ncnc(Cl)n1",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"COc1cc(Nc2ncnc(Cl)n2)ccc1N1CCC(N2CCOCC2)CC1"
]
}
|
592
|
[
{
"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": "592",
"role": "assistant"
}
] |
843 |
{
"selfies": [
"[C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][Ring1][P][C]"
],
"smiles": [
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"CN(C)C1CCC(N)CC1",
"COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C",
"F[P-](F)(F)(F)(F)F",
"COc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C"
]
}
|
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>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
844 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=Branch1][C][=O][O]",
"[C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][#Branch1][N][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring1][#Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]",
"[Zn]",
"[C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][#Branch1][N][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring1][#Branch2][C][=C][C][Branch1][C][N][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]"
],
"smiles": [
"C1CCOC1",
"CC(=O)O",
"CCCC1CC(=O)C2=C(C1)NC(C)=C(C#N)C2c1cc(Br)c(O)c([N+](=O)[O-])c1",
"[Zn]",
"CCCC1CC(=O)C2=C(C1)NC(C)=C(C#N)C2c1cc(N)c(O)c(Br)c1"
]
}
|
1
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction 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": "1",
"role": "assistant"
}
] |
845 |
{
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][S]"
],
"smiles": [
"CCN(CC)CC",
"CCOC(=O)C1CCNCC1",
"ClCCl",
"O=S(=O)(Cl)c1ccc(Br)cc1",
"CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1"
]
}
|
99
|
[
{
"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": "99",
"role": "assistant"
}
] |
846 |
{
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=N][Ring1][#C]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][S][Branch1][C][C][=O]",
"[O]",
"[C][=C][C][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P]",
"[C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring1][P][C][=N][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CC(=O)Nc1ncc(NC(=O)OCC(Cl)(Cl)Cl)cn1",
"CCN(C(C)C)C(C)C",
"CS(C)=O",
"O",
"c1ccc(-c2csc(N3CCNCC3)n2)cc1",
"CC(=O)Nc1ncc(NC(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2)cn1"
]
}
|
980
|
[
{
"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>",
"role": "user"
},
{
"content": "980",
"role": "assistant"
}
] |
847 |
{
"selfies": [
"[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=C][N][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[H][H]",
"[Pd]",
"[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][Ring1][P][NH1][Ring2][Ring1][Ring2]"
],
"smiles": [
"CC(=O)c1cc2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cnc2[nH]1",
"CN(C)C=O",
"[H][H]",
"[Pd]",
"CC(=O)c1cc2cc(C(=O)Nc3cc(N)ccc3C)cnc2[nH]1"
]
}
|
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 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": "1",
"role": "assistant"
}
] |
848 |
{
"selfies": [
"[C][C][O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][O][N][C][C][O][C][C][Ring1][=Branch1][C][O][C][=C][Ring1][=C]",
"[Pd]",
"[N][C][=C][C][=C][Branch1][O][N][C][C][O][C][C][Ring1][=Branch1][C][O][C][=C][Ring1][=C]"
],
"smiles": [
"CCO",
"O=[N+]([O-])c1ccc(N2CCOCC2CO)cc1",
"[Pd]",
"Nc1ccc(N2CCOCC2CO)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": "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": "1",
"role": "assistant"
}
] |
849 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=N+1][Branch1][C][O-1][O]",
"[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]",
"[Na+1]",
"[Na+1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][O]"
],
"smiles": [
"CC(=O)O",
"O=C([O-])[O-]",
"O=[N+]([O-])O",
"Oc1ccc(Cl)cc1CCc1ccccn1",
"[Na+]",
"[Na+]",
"O=[N+]([O-])c1cc(Cl)cc(CCc2ccccn2)c1O"
]
}
|
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 structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "21",
"role": "assistant"
}
] |
850 |
{
"selfies": [
"[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]",
"[C][C][O]",
"[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][O][C]",
"[Cl]",
"[K+1]",
"[OH1-1]",
"[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring1][P][O][C]"
],
"smiles": [
"CC(=O)c1cccc(O)c1",
"CCO",
"COc1ccc(C=O)cc1OC",
"Cl",
"[K+]",
"[OH-]",
"COc1ccc(C=CC(=O)c2cccc(O)c2)cc1OC"
]
}
|
295
|
[
{
"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": "295",
"role": "assistant"
}
] |
851 |
{
"selfies": [
"[C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][N][C][=C][C][=C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N]"
],
"smiles": [
"Cc1ccc(NC(=O)OC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1",
"ClCCl",
"O=C(O)C(F)(F)F",
"Cc1ccc(N)cc1Nc1ccc2ncn(C)c(=O)c2c1"
]
}
|
782
|
[
{
"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": "782",
"role": "assistant"
}
] |
852 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][S][Ring1][N][C][C][Ring2][Ring1][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Cl]",
"[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=N][Ring1][O]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccccc3F)cs2)CC1",
"CCOC(C)=O",
"Cl",
"Fc1ccccc1-c1csc(C2CCNCC2)n1"
]
}
|
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": "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": "575",
"role": "assistant"
}
] |
853 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][C][=C][C][=C][C][Branch1][Ring2][C][C][N][=C][Ring1][=Branch2]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][C][=C][Branch1][C][Cl][N][=C][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring2][C][N][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][Ring2][Ring1][=N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NCCOCc1cccc(CCN)c1",
"CCN(CC)CC",
"CCOC(C)=O",
"Cc1c(Cl)nc(Cl)c(=O)n1CC(=O)OCc1ccccc1",
"Cc1c(Cl)nc(NCCc2cccc(COCCNC(=O)OC(C)(C)C)c2)c(=O)n1CC(=O)OCc1ccccc1"
]
}
|
148
|
[
{
"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": "148",
"role": "assistant"
}
] |
854 |
{
"selfies": [
"[C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][Branch1][C][Br][C][=Branch1][C][=O][O]",
"[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[C][C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F]"
],
"smiles": [
"C(=NC1CCCCC1)=NC1CCCCC1",
"CC(Br)C(=O)O",
"CNc1ccccc1F",
"ClC(Cl)Cl",
"CC(Br)C(=O)N(C)c1ccccc1F"
]
}
|
315
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "315",
"role": "assistant"
}
] |
855 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=C][C][Branch1][Ring1][C][Br][=C][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1]",
"[O][=S][=Branch1][C][=O][C][C][N][C][C][Ring1][#Branch1]",
"[C][O][C][=C][C][Branch1][S][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"COc1cc(CBr)ccc1[N+](=O)[O-]",
"O=S1(=O)CCNCC1",
"COc1cc(CN2CCS(=O)(=O)CC2)ccc1[N+](=O)[O-]"
]
}
|
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": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "248",
"role": "assistant"
}
] |
856 |
{
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[O][=N+1][Branch1][C][O-1][O]",
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Branch1][C][C][C][Ring1][O]"
],
"smiles": [
"CC(=O)Nc1ccc2c(c1)CC(C)C2",
"O=C(O)C(F)(F)F",
"O=[N+]([O-])O",
"CC(=O)Nc1cc2c(cc1[N+](=O)[O-])CC(C)C2"
]
}
|
21
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "21",
"role": "assistant"
}
] |
857 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][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][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][S][N][S][Branch1][C][C][=Branch1][C][=O][=O]",
"[C][O][C][=C][C][Branch1][C][N][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N]",
"[C][O][C][=C][C][Branch2][=Branch1][=Branch1][N][C][=N][C][=C][C][Branch2][Branch1][=Branch2][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring2][Ring1][#C][Ring1][=Branch1][=N][Ring2][Ring2][=Branch1][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring2][Branch1][C]"
],
"smiles": [
"C1CCOC1",
"COc1c(NC(=O)Nc2ccc(Oc3ccnc(Cl)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O",
"COc1cc(N)cc(C(=O)C2CC2)c1",
"COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(C(=O)C2CC2)c1"
]
}
|
808
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "808",
"role": "assistant"
}
] |
858 |
{
"selfies": [
"[C][C][Branch1][C][C][O]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][Branch1][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl]",
"[Cl]",
"[N][#C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Cl]",
"[C][C][Branch1][#C][N][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][#N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)O",
"CCN(C(C)C)C(C)C",
"CC(N)c1nc2ccc(F)cc2n1-c1ccccc1",
"Cl",
"Cl",
"N#Cc1c(N)ncnc1Cl",
"CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1"
]
}
|
110
|
[
{
"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": "110",
"role": "assistant"
}
] |
859 |
{
"selfies": [
"[C][C][Branch1][C][C][O][B][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][N][N][=C][C][Ring1][#Branch1][=C][Ring1][O][O][C][Ring1][P][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]",
"[C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2]",
"[C][O][C][C][O][C]",
"[Cl][Pd][Cl]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][N][N][=C][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][C]"
],
"smiles": [
"CC1(C)OB(c2ccc3cc(N)ncc3c2)OC1(C)C",
"CCOC(C)=O",
"CN(C)c1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"CN(C)c1ccc(P(C(C)(C)C)C(C)(C)C)cc1",
"COC(=O)c1cnc(C)c(Br)c1",
"COCCOC",
"Cl[Pd]Cl",
"O",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"COC(=O)c1cnc(C)c(-c2ccc3cc(N)ncc3c2)c1"
]
}
|
938
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "938",
"role": "assistant"
}
] |
860 |
{
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][C][C][N][Branch1][C][C][C]",
"[Cl]",
"[O]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"CNCCN(C)C",
"Cl",
"O",
"O=C(O)c1ccc([N+](=O)[O-])cc1",
"On1nnc2ccccc21",
"CN(C)CCN(C)C(=O)c1ccc([N+](=O)[O-])cc1"
]
}
|
44
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "44",
"role": "assistant"
}
] |
861 |
{
"selfies": [
"[Br]",
"[C][O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][=N][C][C][=Branch1][C][=O][O]",
"[O]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][O]"
],
"smiles": [
"Br",
"COc1cc(N2CCCCC2)c(Cl)cc1CC(=O)O",
"O",
"O=C([O-])O",
"[Na+]",
"O=C(O)Cc1cc(Cl)c(N2CCCCC2)cc1O"
]
}
|
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>>><molecule_2d>",
"role": "user"
},
{
"content": "48",
"role": "assistant"
}
] |
862 |
{
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][O][=C][Ring1][#Branch2]",
"[Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O-1][O]",
"[O][=C][C][C][N][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Na+1]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring2][C][N][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"COC(=O)Cc1ccc(OC)c(CO)c1",
"Cl",
"ClCCl",
"O=C([O-])O",
"O=C1CCNCC1C(c1ccccc1)c1ccccc1",
"[Na+]",
"COC(=O)Cc1ccc(OC)c(CN2CCC(=O)C(C(c3ccccc3)c3ccccc3)C2)c1"
]
}
|
765
|
[
{
"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": "765",
"role": "assistant"
}
] |
863 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][C][N][C][C][Branch1][C][C][O][Ring1][#Branch1]",
"[N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][F]",
"[C][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Branch1][C][C][O][Ring1][#C]"
],
"smiles": [
"C1CCOC1",
"CC1CNCC(C)O1",
"N#Cc1cccnc1F",
"CC1CN(c2ncccc2C#N)CC(C)O1"
]
}
|
756
|
[
{
"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": "756",
"role": "assistant"
}
] |
864 |
{
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C]",
"[N][#C][C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][S][Ring1][O]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][O]"
],
"smiles": [
"CS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)O)c1",
"N#Cc1cnc(N2CCNCC2)s1",
"CS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ncc(C#N)s3)CC2)c1"
]
}
|
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": "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>",
"role": "user"
},
{
"content": "44",
"role": "assistant"
}
] |
865 |
{
"selfies": [
"[C][C][Branch1][C][N][C][O]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][O][Ring1][Branch2]",
"[O][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1]",
"[C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][O][Ring1][Branch2]"
],
"smiles": [
"CC(N)CO",
"ClCCl",
"O=C(O)c1cc2c(cc1O)OCO2",
"O=C(n1ccnc1)n1ccnc1",
"CC(CO)NC(=O)c1cc2c(cc1O)OCO2"
]
}
|
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": "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": "334",
"role": "assistant"
}
] |
866 |
{
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl]",
"[Cl][C][C][Cl]",
"[Cl][C][C][Cl]",
"[F][C][=C][C][=C][Branch2][Ring1][S][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][=C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][N][C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][O]",
"[O][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[F][C][=C][C][=C][Branch2][Branch1][Ring2][C][N][C][C][C][C][Branch2][Ring2][#Branch1][N][C][=N][C][=C][C][Branch2][Ring1][#Branch2][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][S][C][=C][N][Ring1][#C][Ring1][Branch1][=N][Ring2][Ring1][Branch1][C][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring1]"
],
"smiles": [
"CCN(CC)CC",
"CN(C)C=O",
"CN(C)C=O",
"Cl",
"ClCCCl",
"ClCCCl",
"Fc1ccc(-c2nc3sccn3c2-c2ccnc(NC3CCCNC3)n2)cc1",
"O=Cc1ccc(F)cc1",
"Fc1ccc(CN2CCCC(Nc3nccc(-c4c(-c5ccc(F)cc5)nc5sccn45)n3)C2)cc1"
]
}
|
567
|
[
{
"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": "567",
"role": "assistant"
}
] |
867 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][C][C]",
"[O]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[C][C][=N][C][Branch1][S][N][C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"C1COCCO1",
"CCOC(=O)c1c(C)nc(NCC=Cc2cccc(O)c2)nc1C",
"O",
"O",
"[Li+]",
"[OH-]",
"Cc1nc(NCC=Cc2cccc(O)c2)nc(C)c1C(=O)O"
]
}
|
171
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "171",
"role": "assistant"
}
] |
868 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][N][=C][=O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Cl][C][Cl]",
"[Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][#Branch2][O][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)N=C=O",
"CCN(CC)CC",
"ClCCl",
"Clc1ccc(C(OC2CCNCC2)c2ccc(Cl)cc2Cl)cc1",
"CC(C)(C)NC(=O)N1CCC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1"
]
}
|
437
|
[
{
"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": "437",
"role": "assistant"
}
] |
869 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]",
"[N][C][C][O]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCCC1COc1cccnc1C(=O)O",
"NCCO",
"CC(C)(C)OC(=O)N1CCCC1COc1cccnc1C(=O)NCCO"
]
}
|
137
|
[
{
"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": "137",
"role": "assistant"
}
] |
870 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][SiH2][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][N][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][=N][Cl]",
"[C][C][O]",
"[N][C][C][C][Ring1][Ring1]",
"[C][C][Branch1][C][C][Branch1][C][C][SiH2][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][C][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][Cl]"
],
"smiles": [
"CC(C)(C)[SiH2]OC(C)(C)c1cc(CCOS(C)(=O)=O)ccc1Cl",
"CCO",
"NC1CC1",
"CC(C)(C)[SiH2]OC(C)(C)c1cc(CCNC2CC2)ccc1Cl"
]
}
|
559
|
[
{
"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": "559",
"role": "assistant"
}
] |
871 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][Branch2]",
"[Cl]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][Branch2]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)Cc1c[nH]c2cc(Cl)c(Cl)cc12",
"Cl",
"O",
"[Li+]",
"[OH-]",
"O=C(O)Cc1c[nH]c2cc(Cl)c(Cl)cc12"
]
}
|
7
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "7",
"role": "assistant"
}
] |
872 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][C]",
"[C][O][C][C][O][C]",
"[Cl][Sn][Cl]",
"[O]",
"[O]",
"[C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][N][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][S]"
],
"smiles": [
"COC(=O)c1cc([N+](=O)[O-])n(C(=O)OCc2ccccc2)n1",
"COCCOC",
"Cl[Sn]Cl",
"O",
"O",
"COC(=O)c1cc(N)n(C(=O)OCc2ccccc2)n1"
]
}
|
684
|
[
{
"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": "684",
"role": "assistant"
}
] |
873 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][Ring1][#Branch1]",
"[C][O]",
"[Cl][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][Ring1][=C]"
],
"smiles": [
"CC(C)(C)OC(=O)N1C2CCC1CNC2",
"CO",
"Clc1ccnc(Cl)n1",
"CC(C)(C)OC(=O)N1C2CCC1CN(c1ccnc(Cl)n1)C2"
]
}
|
162
|
[
{
"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": "162",
"role": "assistant"
}
] |
874 |
{
"selfies": [
"[C][C][C][=C][C][=C][Branch2][=Branch1][=Branch2][C][S][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2][=N][C][=Ring2][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][=C]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][C][=C][C][=C][Branch2][Branch1][P][C][S][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1][=N][C][=Ring2][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][#Branch2]"
],
"smiles": [
"CCc1ccc(-c2sc(NC(=O)c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)OC(C)(C)C)cc3)nc2-c2ccc(Cl)cc2)cc1",
"O=C(O)C(F)(F)F",
"CCc1ccc(-c2sc(NC(=O)c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)cc3)nc2-c2ccc(Cl)cc2)cc1"
]
}
|
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": "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": "278",
"role": "assistant"
}
] |
875 |
{
"selfies": [
"[C][C][O][P][=Branch1][C][=O][Branch2][Ring2][S][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][Ring1][=N][=C][Ring2][Ring1][Ring1][O][C][C]",
"[C][Si][Branch1][C][C][Branch1][C][C][Br]",
"[Cl][C][Cl]",
"[O][=C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][N][Branch1][O][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][Ring1][=N][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"CCOP(=O)(CCN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)OCC",
"C[Si](C)(C)Br",
"ClCCl",
"O=C(C(Cl)Cl)N(CCP(=O)(O)O)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1"
]
}
|
535
|
[
{
"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": "535",
"role": "assistant"
}
] |
876 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl]",
"[O][=C][Branch1][C][O-1][O]",
"[S][=C][Branch1][C][Cl][Cl]",
"[Na+1]",
"[S][=C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl]"
],
"smiles": [
"C1CCOC1",
"Nc1ccc(Br)cc1Cl",
"O=C([O-])O",
"S=C(Cl)Cl",
"[Na+]",
"S=C=Nc1ccc(Br)cc1Cl"
]
}
|
114
|
[
{
"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>",
"role": "user"
},
{
"content": "114",
"role": "assistant"
}
] |
877 |
{
"selfies": [
"[Cl]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=N+1][Branch1][C][O-1][C][=C][NH1][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][O][Ring1][Branch2]",
"[Na+1]",
"[Na+1]",
"[N][C][=C][NH1][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][O][Ring1][Branch2]"
],
"smiles": [
"Cl",
"O=C([O-])[O-]",
"O=[N+]([O-])c1c[nH]c2ncc(Br)c(F)c12",
"[Na+]",
"[Na+]",
"Nc1c[nH]c2ncc(Br)c(F)c12"
]
}
|
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 reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "269",
"role": "assistant"
}
] |
878 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1]",
"[C][O]",
"[Ni]",
"[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"CC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1",
"CO",
"[Ni]",
"CC(C)(C#N)c1ccc(Nc2c(N)cnc3ccc(Br)cc23)cc1"
]
}
|
269
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the 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": "269",
"role": "assistant"
}
] |
879 |
{
"selfies": [
"[C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][C][=C][C][=C][C][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][=C][Ring1][=N]",
"[N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]",
"[C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=N][C][Branch1][#C][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][S][=C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"CC1CN(C(=O)OC(C)(C)C)CCN1Cc1cccc(-c2ccnc(Cl)n2)c1",
"NCCc1cccc(F)c1",
"CC1CN(C(=O)OC(C)(C)C)CCN1Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1"
]
}
|
544
|
[
{
"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>",
"role": "user"
},
{
"content": "544",
"role": "assistant"
}
] |
880 |
{
"selfies": [
"[C][C][Branch1][C][C][O][B][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][O][C][Ring1][#C][Branch1][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#C][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][C][Branch1][C][C][C]"
],
"smiles": [
"CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"CCOC(=O)C(c1ccc(Br)cc1)C(C)C",
"CCOC(=O)C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)C"
]
}
|
942
|
[
{
"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": "942",
"role": "assistant"
}
] |
881 |
{
"selfies": [
"[C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]",
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][C][Branch1][C][N][C][O]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O]"
],
"smiles": [
"C(=NC1CCCCC1)=NC1CCCCC1",
"CC(=O)NCC(=O)O",
"CCCCCCCCCCCCCC=CC(O)C(N)CO",
"ClC(Cl)Cl",
"CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CNC(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": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "230",
"role": "assistant"
}
] |
882 |
{
"selfies": [
"[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][Ring1][#C]",
"[Cl][C][Cl]",
"[O][=Cr][=Branch1][C][=O][Branch1][C][O-1][Cl]",
"[C][=C][C][=NH1+1][C][=C][Ring1][=Branch1]",
"[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][Ring1][#C]"
],
"smiles": [
"CCn1c2ccccc2c2nc(CO)ccc21",
"ClCCl",
"O=[Cr](=O)([O-])Cl",
"c1cc[nH+]cc1",
"CCn1c2ccccc2c2nc(C=O)ccc21"
]
}
|
263
|
[
{
"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": "263",
"role": "assistant"
}
] |
883 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][=Branch1][C][=O][Cl]",
"[O][C][C][C][N][C][C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"CN(C)C(=O)Cl",
"OC1CCNCC1",
"CN(C)C(=O)N1CCC(O)CC1"
]
}
|
258
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "258",
"role": "assistant"
}
] |
884 |
{
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][C][C][C][C][Ring1][Branch1][=O]",
"[Cl][C][=C][N][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][O]",
"[N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Br][C][=C][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Ring1][=N][=C][Ring1][P]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCOC(C)=O",
"CN1CCCC1=O",
"Clc1cnc2cc(Br)ccc2n1",
"Nc1ccccc1",
"Brc1ccc2nc(Nc3ccccc3)cnc2c1"
]
}
|
780
|
[
{
"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": "780",
"role": "assistant"
}
] |
885 |
{
"selfies": [
"[C][C][C][=C][C][=C][C][Branch1][Ring2][N][=C][=O][=C][Ring1][=Branch2]",
"[Cl][C][Cl]",
"[N][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring1][P]",
"[C][C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring1][P][=C][Ring2][Ring1][O]"
],
"smiles": [
"CCc1cccc(N=C=O)c1",
"ClCCl",
"NC1CCN(CC23CC4CC(CC(C4)C2)C3)CC1",
"CCc1cccc(NC(=O)NC2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)c1"
]
}
|
35
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "35",
"role": "assistant"
}
] |
886 |
{
"selfies": [
"[N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][Cl]",
"[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Branch1][Branch2][N][C][C][Branch1][C][F][F][C][C][Ring1][=N]",
"[N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Branch1][Branch2][N][C][C][Branch1][C][F][F][C][C][Ring1][=N][=N][C][=C][Ring2][Ring1][#Branch1][Cl]"
],
"smiles": [
"NC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)ncc1Cl",
"Nc1ccc2c(c1)CCC(NCC(F)F)CC2",
"NC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2ccc3c(c2)CCC(NCC(F)F)CC3)ncc1Cl"
]
}
|
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 reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "808",
"role": "assistant"
}
] |
887 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][N][C][C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][S][Ring1][O][C][Ring2][Ring1][Ring2][=O][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[O][=C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][S][Ring1][O][C][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)OC(=O)n1c(CN2CCC(NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)s3)C2=O)cc2cnccc21",
"O=C(O)C(F)(F)F",
"O=C1C(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCN1Cc1cc2cnccc2[nH]1"
]
}
|
848
|
[
{
"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": "848",
"role": "assistant"
}
] |
888 |
{
"selfies": [
"[C][C][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][C][C][Branch1][C][N][=O]",
"[O]",
"[O][=C][Branch1][C][O-1][O]",
"[O][=P][Branch1][C][Cl][Branch1][C][Cl][Cl]",
"[Na+1]",
"[C][C][Branch1][Ring1][C][#N][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][C]"
],
"smiles": [
"CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3c2)cc1)C(N)=O",
"O",
"O=C([O-])O",
"O=P(Cl)(Cl)Cl",
"[Na+]",
"CC(C#N)Oc1ccc(Oc2cnc3cc(Cl)ccc3c2)cc1"
]
}
|
172
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "172",
"role": "assistant"
}
] |
889 |
{
"selfies": [
"[C][C][N][C][Branch1][C][C][C]",
"[N][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N]",
"[C][C][N][Branch1][P][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2][C][Branch1][C][C][C]"
],
"smiles": [
"CCNC(C)C",
"N#Cc1ccc(F)cc1C#N",
"CCN(c1ccc(C#N)c(C#N)c1)C(C)C"
]
}
|
26
|
[
{
"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": "26",
"role": "assistant"
}
] |
890 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O]",
"[C][C][O][C][=Branch1][C][=O][N][=N][C][=Branch1][C][=O][O][C][C]",
"[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=N][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][NH1][C][Ring1][#C][=O][=C][Ring2][Ring1][#Branch1]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][=Branch1][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][NH1][C][Ring2][Ring1][=C][=O][=C][Ring2][Ring2][=Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCCCC1CCO",
"CCOC(=O)N=NC(=O)OCC",
"Cc1cc(C)cc(-c2c(O)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"Cc1cc(C)cc(-c2c(OCCC3CCCCN3C(=O)OC(C)(C)C)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1"
]
}
|
478
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "478",
"role": "assistant"
}
] |
891 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][C][AlH1][C][C][Branch1][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][O]",
"[C][C][O][C][C]",
"[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1]",
"[K+1]",
"[Na+1]",
"[O][C][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][O]"
],
"smiles": [
"C1CCOC1",
"CC(C)C[AlH]CC(C)C",
"CCOC(=O)Cn1ccc2cc(Br)c(F)cc21",
"CCOCC",
"O=C([O-])C(O)C(O)C(=O)[O-]",
"[K+]",
"[Na+]",
"OCCn1ccc2cc(Br)c(F)cc21"
]
}
|
225
|
[
{
"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": "225",
"role": "assistant"
}
] |
892 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1]",
"[C][N][Branch2][Ring2][=Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2]",
"[C][N][Branch2][Ring1][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2]",
"[C][N][Branch2][Ring2][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCNCC1",
"CN(Cc1nc2ccccc2n1CC(=O)NCCCNC(=O)OC(C)(C)C)C1CCCc2cccnc21",
"CN(Cc1nc2ccccc2n1CC(=O)O)C1CCCc2cccnc21",
"CN(Cc1nc2ccccc2n1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C1CCCc2cccnc21"
]
}
|
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": "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": "146",
"role": "assistant"
}
] |
893 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][#C][S][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1]",
"[O]",
"[Cl-1]",
"[NH4+1]",
"[C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][N][C][Branch1][#C][S][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][P]"
],
"smiles": [
"C1CCOC1",
"CCO",
"CCOC(=O)Cc1ccc([N+](=O)[O-])c(SCc2ccc(OC)cc2)c1",
"O",
"[Cl-]",
"[NH4+]",
"CCOC(=O)Cc1ccc(N)c(SCc2ccc(OC)cc2)c1"
]
}
|
1
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "1",
"role": "assistant"
}
] |
894 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[N][C][C][C][C][C][O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][Cl]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C][C][C][C][O]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"CCOC(C)=O",
"NCCCCCO",
"O=[N+]([O-])c1cccc([N+](=O)[O-])c1Cl",
"O=[N+]([O-])c1cccc([N+](=O)[O-])c1NCCCCCO"
]
}
|
304
|
[
{
"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": "304",
"role": "assistant"
}
] |
895 |
{
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][C][N]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=C][C][=C][O][C][Branch2][Ring1][#Branch2][C][Branch1][#Branch1][C][C][C][C][S][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O]",
"[Cl]",
"[Cl]",
"[O]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[Cl-1]",
"[NH4+1]",
"[C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][Branch1][#Branch1][C][C][C][C][S][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][=C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CCN(CC)CC",
"CCN=C=NCCCN(C)C",
"CCOC(=O)CCN",
"CN(C)C=O",
"COc1ccc2oc(C(CCCCSC)Nc3ccc(C(=O)O)cc3)c(C)c2c1",
"Cl",
"Cl",
"O",
"On1nnc2ccccc21",
"[Cl-]",
"[NH4+]",
"CCOC(=O)CCNC(=O)c1ccc(NC(CCCCSC)c2oc3ccc(OC)cc3c2C)cc1"
]
}
|
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": "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>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
896 |
{
"selfies": [
"[C][=C][C][Pd+1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][C][C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[C][O]",
"[C][O][C][C][O][C]",
"[Cl][C][Cl]",
"[Cl][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][C][N][Ring1][=Branch2][C][Ring1][=Branch1]",
"[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][C][N][Ring1][=Branch2][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2]"
],
"smiles": [
"C=CC[Pd+]",
"CC(C)(C)OC(=O)N1CCCNCC1",
"CC(C)(C)[O-]",
"CO",
"COCCOC",
"ClCCl",
"Clc1ccc2c(n1)NC1CCCN2C1",
"[K+]",
"CC(C)(C)OC(=O)N1CCCN(c2ccc3c(n2)NC2CCCN3C2)CC1"
]
}
|
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>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "220",
"role": "assistant"
}
] |
897 |
{
"selfies": [
"[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][S]",
"[Cl][C][C][Cl]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=C][N][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2][C][Branch1][C][F][=C][Ring2][Ring1][S]"
],
"smiles": [
"CC(=O)c1ccc(N2CCNCC2)c(F)c1",
"CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)O)c1",
"ClCCCl",
"On1nnc2ccccc21",
"CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)c(F)c1"
]
}
|
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>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "44",
"role": "assistant"
}
] |
898 |
{
"selfies": [
"[C][C][N][C][C][N][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[O][C][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][=C][Ring1][=N][F]",
"[O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N][=C][Ring2][Ring1][C][F]"
],
"smiles": [
"C1CNCCN1",
"CN(C)C=O",
"OCc1cccc(-c2cnc(Cl)nc2)c1F",
"OCc1cccc(-c2cnc(N3CCNCC3)nc2)c1F"
]
}
|
36
|
[
{
"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": "36",
"role": "assistant"
}
] |
899 |
{
"selfies": [
"[C][S][Branch1][C][C][=O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][F]",
"[O][C][=C][C][=C][C][=C][Ring1][=Branch1][I]",
"[Cs+1]",
"[F-1]",
"[K+1]",
"[K+1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][I]"
],
"smiles": [
"CS(C)=O",
"O=C([O-])[O-]",
"O=[N+]([O-])c1ccccc1F",
"Oc1ccccc1I",
"[Cs+]",
"[F-]",
"[K+]",
"[K+]",
"O=[N+]([O-])c1ccccc1Oc1ccccc1I"
]
}
|
564
|
[
{
"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>",
"role": "user"
},
{
"content": "564",
"role": "assistant"
}
] |
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