id
int64 0
360k
| molecules
dict | ground_truth
stringclasses 1k
values | messages
listlengths 3
3
|
|---|---|---|---|
300 | {
"selfies": [
"[C][O]",
"[C][S][C][=N][C][Branch1][C][O][=C][C][Branch1][C][O][=N][Ring1][Branch2]",
"[N][C][C][C][Ring1][Ring1]",
"[O][C][=C][C][Branch1][C][O][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][O]"
],
"smiles": [
"CO",
"CSc1nc(O)cc(O)n1",
"NC1CC1",
"Oc1cc(O)nc(NC2CC2)n1"
]
} | 101 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "101",
"role": "assistant"
}
] |
301 | {
"selfies": [
"[C][N][C][=Branch1][C][=O][C][C][C][Branch1][#Branch1][C][Branch1][C][O][C][F][N+1][=Branch1][C][=O][O-1]",
"[C][O]",
"[Ni]",
"[C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][N][C][Branch1][C][O][C][F]"
],
"smiles": [
"CNC(=O)CCC(C(O)CF)[N+](=O)[O-]",
"CO",
"[Ni]",
"CNC(=O)CCC(N)C(O)CF"
]
} | 226 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "226",
"role": "assistant"
}
] |
302 | {
"selfies": [
"[C][#C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][O][C][N][Branch1][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C]",
"[C][C][C][C][C][C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1]",
"[Cl][Pd][Branch1][C][Cl][Branch2][Ring1][=C][PH0][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][PH0][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cu][I]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][#C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][O][C][N][Branch1][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"C#Cc1ccc(C(=O)OC(C)C)c(CN(C)C2CC2)c1",
"CCCCCC",
"CCN(CC)CC",
"CCOC(C)=O",
"COC(=O)Cc1ccc(I)cc1",
"Cl[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1",
"[Cu]I",
"COC(=O)Cc1ccc(C#Cc2ccc(C(=O)OC(C)C)c(CN(C)C3CC3)c2)cc1"
]
} | 664 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "664",
"role": "assistant"
}
] |
303 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Ring1][C][#N][C][Ring1][Branch2]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[N][#C][C][C][C][C][C][Branch1][C][N][C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NC1CCCC(C#N)C1",
"ClCCl",
"O=C(O)C(F)(F)F",
"N#CC1CCCC(N)C1"
]
} | 538 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "538",
"role": "assistant"
}
] |
304 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch1][#C][O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][=C][N][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O]",
"[O][C][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=C][C][=C][Branch1][#C][O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][=C][N][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1]"
],
"smiles": [
"COc1cc2c(Oc3ccc4[nH]ccc4c3)ncnc2cc1O",
"OCCOc1ccncc1",
"COc1cc2c(Oc3ccc4[nH]ccc4c3)ncnc2cc1OCCOc1ccncc1"
]
} | 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": "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": "478",
"role": "assistant"
}
] |
305 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][N][C][=Branch1][C][=O][C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O][C]",
"[C][O]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][N][C][=Branch1][C][=O][C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"CC(=O)O",
"CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)NC(CCSC)C(=O)OC",
"CO",
"O",
"[Na+]",
"[OH-]",
"CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)NC(CCSC)C(=O)O"
]
} | 88 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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>",
"role": "user"
},
{
"content": "88",
"role": "assistant"
}
] |
306 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][=N][C][Branch1][C][C][Branch1][C][C][C][#N]",
"[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]",
"[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2][C][C][C][O][C][C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C#N)N=NC(C)(C)C#N",
"Cc1ccc(C(C(=O)OC(C)(C)C)C2CCOCC2)cc1",
"ClC(Cl)(Cl)Cl",
"O=C1CCC(=O)N1Br",
"CC(C)(C)OC(=O)C(c1ccc(CBr)cc1)C1CCOCC1"
]
} | 29 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "29",
"role": "assistant"
}
] |
307 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2]",
"[Cl][C][C][Cl]",
"[O]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CN(C)C=O",
"Cc1cc(Cl)ccc1C(N)c1ccccc1",
"Cc1noc(C)c1CCN1CCN(CC(=O)O)CC1",
"ClCCCl",
"O",
"On1nnc2ccccc21",
"Cc1cc(Cl)ccc1C(NC(=O)CN1CCN(CCc2c(C)noc2C)CC1)c1ccccc1"
]
} | 769 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "769",
"role": "assistant"
}
] |
308 | {
"selfies": [
"[C][=C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1]",
"[C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][Branch1][C][F][=C][Ring1][O][C][=C][Ring1][P]",
"[C][=C][C][=C][C][=C][Branch2][Ring1][N][C][=C][Branch1][C][F][C][=C][Branch1][=C][C][=C][C][=C][Branch1][Ring2][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][S][F][S][Ring2][Ring1][=Branch1]"
],
"smiles": [
"C=Cc1ccc(Br)s1",
"CCCc1ccc(-c2cc(F)c(B(O)O)c(F)c2)cc1",
"C=Cc1ccc(-c2c(F)cc(-c3ccc(CCC)cc3)cc2F)s1"
]
} | 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": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "864",
"role": "assistant"
}
] |
309 | {
"selfies": [
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][C][C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][C][=Ring1][Branch2][Cl]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][S][N][C][C][C][Branch1][C][N][C][Branch1][Ring1][O][C][C][Ring1][=Branch2][=C][Ring1][S]",
"[Cl]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][C][NH1][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=N][Ring1][O][C][C][Ring1][P][O][C][=N][C][=Ring2][Ring1][O][Cl]"
],
"smiles": [
"CCN=C=NCCCN(C)C",
"CCc1[nH]c(C(=O)O)nc1Cl",
"COC(=O)c1cc(C)nc(N2CCC(N)C(OC)C2)c1",
"Cl",
"On1nnc2ccccc21",
"CCc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)OC)cc(C)n3)CC2OC)nc1Cl"
]
} | 951 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "951",
"role": "assistant"
}
] |
310 | {
"selfies": [
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]",
"[N][N]",
"[C][N][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][N][C][C][Ring1][O]"
],
"smiles": [
"CCO",
"CCOC(=O)CC1CCN(C)CC1",
"NN",
"CN1CCC(CC(=O)NN)CC1"
]
} | 164 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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>",
"role": "user"
},
{
"content": "164",
"role": "assistant"
}
] |
311 | {
"selfies": [
"[C][#C][C][Branch1][C][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O]",
"[N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][O][C][C][Ring1][=C]",
"[C][N][C][C][C][Branch1][C][O][Branch2][Ring1][P][C][#C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][O][C][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][Branch2][Ring1][S][C][Ring2][Ring1][#Branch2][=O]"
],
"smiles": [
"C#CC1(O)CCN(C)C1=O",
"NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2",
"CN1CCC(O)(C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)C1=O"
]
} | 659 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "659",
"role": "assistant"
}
] |
312 | {
"selfies": [
"[O][=P][Branch1][C][Cl][Branch1][C][Cl][Cl]",
"[O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1]",
"[Na+1]",
"[OH1-1]",
"[Cl][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P]"
],
"smiles": [
"O=P(Cl)(Cl)Cl",
"Oc1cc(-c2ccc(Cl)cc2)nc2ccccc12",
"[Na+]",
"[OH-]",
"Clc1ccc(-c2cc(Cl)c3ccccc3n2)cc1"
]
} | 177 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "177",
"role": "assistant"
}
] |
313 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2]",
"[C][C][C][C][C][C][C]",
"[C][C][C][C][C][C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2]",
"[C][O]",
"[K+1]",
"[C][C][C][C][C][C][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2]"
],
"smiles": [
"CC(C)(C)[O-]",
"CC1(C)CC(O)CC(C)(C)N1",
"CCCCCCC",
"CCCCCCCCN(CC(=O)OC)C1CC(C)(C)NC(C)(C)C1",
"CO",
"[K+]",
"CCCCCCCCN(CC(=O)OC1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1"
]
} | 289 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "289",
"role": "assistant"
}
] |
314 | {
"selfies": [
"[C][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C]",
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][N][C][Branch1][C][C][C]",
"[C][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1]",
"[Cu][I]",
"[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][#C][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1]"
],
"smiles": [
"C#CCOc1ccc(F)cc1OC",
"C1COCCO1",
"CC(C)NC(C)C",
"Cc1ccc(Br)nc1",
"[Cu]I",
"COc1cc(F)ccc1OCC#Cc1ccc(C)cn1"
]
} | 777 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "777",
"role": "assistant"
}
] |
315 | {
"selfies": [
"[C][C][C][C][C][C][Branch2][Ring1][=Branch2][C][C][C][C][Branch1][=C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][O][C][Branch1][C][C][=O]",
"[O][=S][Branch1][C][Cl][Cl]",
"[C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][C][C][C][Branch2][Ring1][=Branch2][C][C][C][C][Branch1][=C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][Cl][O][C][Branch1][C][C][=O]"
],
"smiles": [
"CCCCCC(CCCC(CCCCCCC(=O)OCC)C(=O)O)OC(C)=O",
"O=S(Cl)Cl",
"c1ccccc1",
"CCCCCC(CCCC(CCCCCCC(=O)OCC)C(=O)Cl)OC(C)=O"
]
} | 53 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "53",
"role": "assistant"
}
] |
316 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][C][=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][Ring2][Ring1][Ring1][O][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][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][O][C][=C][C][Branch1][C][Br][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][C][C][S]",
"[Pd]",
"[Pd]",
"[C][O][C][=C][C][Branch1][Branch1][S][C][C][O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N]"
],
"smiles": [
"C1COCCO1",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"COc1cc(Br)cc([N+](=O)[O-])c1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"OCCS",
"[Pd]",
"[Pd]",
"COc1cc(SCCO)cc([N+](=O)[O-])c1"
]
} | 824 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "824",
"role": "assistant"
}
] |
317 | {
"selfies": [
"[Br][B][Branch1][C][Br][Br]",
"[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][S][Ring1][=C][C][=C][Ring2][Ring1][Ring2]",
"[O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][C][Ring1][P][=Ring1][N]"
],
"smiles": [
"BrB(Br)Br",
"COc1ccc(-c2nc3c(C(=O)O)cc(OC)cc3s2)cc1",
"O=C(O)c1cc(O)cc2sc(-c3ccc(O)cc3)nc12"
]
} | 20 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "20",
"role": "assistant"
}
] |
318 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][C][C][=C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[O]",
"[BH4-1]",
"[Li+1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][C][C][O]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)CC1C=CCN1C(=O)OC(C)(C)C",
"O",
"[BH4-]",
"[Li+]",
"CC(C)(C)OC(=O)N1CC=CC1CCO"
]
} | 343 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "343",
"role": "assistant"
}
] |
319 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][C][=C][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][=N]",
"[O]",
"[O][C][=C][C][=C][Branch1][N][C][C][C][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][#C]",
"[H-1]",
"[Na+1]",
"[Cl][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][N][=C][C][Branch2][Ring1][Branch2][C][O][C][=C][C][=C][Branch1][N][C][C][C][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][#C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]"
],
"smiles": [
"CN(C)C=O",
"ClCc1cncc(-c2ccc(Cl)cc2)c1",
"O",
"Oc1ccc(CCCCn2ccnn2)cc1",
"[H-]",
"[Na+]",
"Clc1ccc(-c2cncc(COc3ccc(CCCCn4ccnn4)cc3)c2)cc1"
]
} | 678 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "678",
"role": "assistant"
}
] |
320 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][Ring2][C][C][Br][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=S][Branch1][C][Cl][Cl]",
"[O][=C][Branch1][C][Cl][C][Branch1][Ring2][C][C][Br][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CN(C)C=O",
"ClC(Cl)Cl",
"O=C(O)C(CCBr)(c1ccccc1)c1ccccc1",
"O=S(Cl)Cl",
"O=C(Cl)C(CCBr)(c1ccccc1)c1ccccc1"
]
} | 53 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "53",
"role": "assistant"
}
] |
321 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][#Branch1]",
"[O]",
"[BH4-1]",
"[Na+1]",
"[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Ring1][#Branch1]"
],
"smiles": [
"C1CCOC1",
"CO",
"COc1ccc2c(c1)C(=O)CC2",
"O",
"[BH4-]",
"[Na+]",
"COc1ccc2c(c1)C(O)CC2"
]
} | 24 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "24",
"role": "assistant"
}
] |
322 | {
"selfies": [
"[Br][C][=C][C][=C][Branch1][=C][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][N][=C][Ring1][#C]",
"[N][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2]",
"[N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][N][=C][Ring1][#C][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"Brc1ccc(OC2CN3CCC2CC3)nc1",
"Nc1cccc(B(O)O)c1",
"Nc1cccc(-c2ccc(OC3CN4CCC3CC4)nc2)c1"
]
} | 833 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "833",
"role": "assistant"
}
] |
323 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][O-1]",
"[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]",
"[Cl][Pd][Cl]",
"[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2]",
"[Fe+2]",
"[K+1]",
"[C][=C][C][=C][Branch2][Ring1][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C-1][C][=C][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C]",
"[C][=C][C][=C][Branch2][Ring1][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C-1][C][=C][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C]",
"[C][C][Branch1][C][C][O][B][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][O][C][Ring1][P][Branch1][C][C][C]"
],
"smiles": [
"C1COCCO1",
"CC(=O)[O-]",
"CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"Cl[Pd]Cl",
"NS(=O)(=O)c1cc(F)cc(Br)c1",
"[Fe+2]",
"[K+]",
"c1ccc(P(c2ccccc2)[c-]2cccc2)cc1",
"c1ccc(P(c2ccccc2)[c-]2cccc2)cc1",
"CC1(C)OB(c2cc(F)cc(S(N)(=O)=O)c2)OC1(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": "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>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "942",
"role": "assistant"
}
] |
324 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O]",
"[Cl][C][Cl]",
"[Cl][Cl]",
"[O][=C][Branch1][C][Cl][C][Cl]",
"[C][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][Branch2][O][C][=Branch1][C][=O][C][Cl][C][C][C][Ring1][#C][Ring1][O]"
],
"smiles": [
"CCN(CC)CC",
"CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O",
"ClCCl",
"ClCl",
"O=C(Cl)CCl",
"CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC(=O)CCl)CCC12"
]
} | 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>>><molecule_2d>",
"role": "user"
},
{
"content": "126",
"role": "assistant"
}
] |
325 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][Br][C][=Branch1][C][=O][Br]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][=Branch2]",
"[Cl][C][Cl]",
"[C][C][=C][C][Branch1][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][Br][C][Branch1][C][C][=C][Ring1][#C]"
],
"smiles": [
"CC(C)(Br)C(=O)Br",
"CCN(CC)CC",
"Cc1cc(C)c(N)c(C)c1",
"ClCCl",
"Cc1cc(C)c(NC(=O)C(C)(C)Br)c(C)c1"
]
} | 442 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "442",
"role": "assistant"
}
] |
326 | {
"selfies": [
"[C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]",
"[C][O]",
"[BH4-1]",
"[Na+1]",
"[C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]"
],
"smiles": [
"CC(=O)CCc1ccc2c(c1)Cc1ccccc1-2",
"CO",
"[BH4-]",
"[Na+]",
"CC(O)CCc1ccc2c(c1)Cc1ccccc1-2"
]
} | 91 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "91",
"role": "assistant"
}
] |
327 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=C][C][=N][C][=C][C][Branch1][P][O][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][C][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C]",
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][#Branch2][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl]",
"[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][=Branch1][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][Ring1][O][C]"
],
"smiles": [
"CCN(CC)CC",
"COc1cc2nccc(Oc3cc(C)c(N)cc3C)c2cc1OC",
"COc1ccccc1OCCCO",
"Cc1ccccc1",
"ClCCl",
"O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl",
"COc1cc2nccc(Oc3cc(C)c(NC(=O)OCCCOc4ccccc4OC)cc3C)c2cc1OC"
]
} | 960 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "960",
"role": "assistant"
}
] |
328 | {
"selfies": [
"[N][#C][C][=C][C][=C][Branch1][S][N][C][=N][C][Branch1][C][N][=C][C][Branch1][C][O][=N][Ring1][Branch2][C][=C][Ring1][#C]",
"[O][=P][Branch1][C][Cl][Branch1][C][Cl][Cl]",
"[N][#C][C][=C][C][=C][Branch1][S][N][C][=N][C][Branch1][C][N][=C][C][Branch1][C][Cl][=N][Ring1][Branch2][C][=C][Ring1][#C]"
],
"smiles": [
"N#Cc1ccc(Nc2nc(N)cc(O)n2)cc1",
"O=P(Cl)(Cl)Cl",
"N#Cc1ccc(Nc2nc(N)cc(Cl)n2)cc1"
]
} | 25 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "25",
"role": "assistant"
}
] |
329 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch2][Ring1][S][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][=Branch2][C][N][=C][Ring2][Ring1][=Branch2]",
"[O][=C][Branch1][C][O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]",
"[C][C][=C][C][=C][C][Branch2][Ring2][#C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring2][C]"
],
"smiles": [
"Cc1cccc(-c2sc(C)nc2C(=O)N2CC3CC(C)CC3C2CN)c1",
"O=C(O)c1cncc(Cl)c1",
"Cc1cccc(-c2sc(C)nc2C(=O)N2CC3CC(C)CC3C2CNC(=O)c2cncc(Cl)c2)c1"
]
} | 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": "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": "674",
"role": "assistant"
}
] |
330 | {
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring2][C][C][#C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][Ring1][C][=O][=C][Ring1][S][C][C][=C][Ring2][Ring1][=Branch2]",
"[BH4-1]",
"[Na+1]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring2][C][C][#C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][Ring1][C][O][=C][Ring1][S][C][C][=C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CO",
"COC(=O)Cc1ccc(C#Cc2cc(C(C)(C)C)c(OC(C)C)c(C=O)c2C)cc1",
"[BH4-]",
"[Na+]",
"COC(=O)Cc1ccc(C#Cc2cc(C(C)(C)C)c(OC(C)C)c(CO)c2C)cc1"
]
} | 356 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "356",
"role": "assistant"
}
] |
331 | {
"selfies": [
"[C][C][C][N][Branch1][=C][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][C][C][N][Ring1][#C]",
"[O][=C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][Br]",
"[C][C][C][N][Branch1][=C][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][C][C][N][Ring1][#C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Ring1][=Branch2][=O]"
],
"smiles": [
"CC1CN(c2cccc3ccoc23)CCN1",
"O=C1C2CCCN2C(=O)N1CCCBr",
"CC1CN(c2cccc3ccoc23)CCN1CCCN1C(=O)C2CCCN2C1=O"
]
} | 73 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "73",
"role": "assistant"
}
] |
332 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][N][N][C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][Branch1][C][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2][F]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O]",
"[Na+1]",
"[OH1-1]",
"[C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][Branch2][Ring1][Branch2][C][N][C][=C][Branch1][C][F][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][=C][Ring1][N][F][=C][Ring2][Ring1][N][C]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)cc(C)c2C)c1F",
"CCOC(C)=O",
"CO",
"[Na+]",
"[OH-]",
"Cc1cc(-c2cccc(F)c2)cc(CNc2c(F)ccc(OCC(=O)O)c2F)c1C"
]
} | 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 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": "7",
"role": "assistant"
}
] |
333 | {
"selfies": [
"[O][=P][Branch1][C][Cl][Branch1][C][Cl][Cl]",
"[O][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][Ring1][=N][C][C][C][C][Ring1][=Branch1]",
"[Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P]"
],
"smiles": [
"O=P(Cl)(Cl)Cl",
"Oc1nc(-c2ccc(Cl)cc2)nc2c1CCCC2",
"Clc1ccc(-c2nc(Cl)c3c(n2)CCCC3)cc1"
]
} | 168 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "168",
"role": "assistant"
}
] |
334 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][N][=C][Ring2][Ring1][Ring1][S][C]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][=C][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][N][=C][Ring1][#C][S][C]"
],
"smiles": [
"CCOC(=O)c1cc(C#N)c(N2CC(C(=O)OC(C)(C)C)C2)nc1SC",
"ClCCl",
"O=C(O)C(F)(F)F",
"CCOC(=O)c1cc(C#N)c(N2CC(C(=O)O)C2)nc1SC"
]
} | 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>>><molecule_2d>",
"role": "user"
},
{
"content": "278",
"role": "assistant"
}
] |
335 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2]",
"[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][Cl]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][=C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2]"
],
"smiles": [
"C1CCOC1",
"C=CCOC(=O)N1CCC(C(=O)O)CC1",
"CC(C)COC(=O)Cl",
"CCN(CC)CC",
"C=CCOC(=O)N1CCC(CO)CC1"
]
} | 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>",
"role": "user"
},
{
"content": "231",
"role": "assistant"
}
] |
336 | {
"selfies": [
"[C][C][Branch1][C][C][C][=N][C][=N][C][=N][C][Branch2][Ring2][#Branch2][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][S][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][Ring1][F]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][Branch1][C][C][C][=N][C][=N][C][=N][C][Branch2][Ring1][=N][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][F]"
],
"smiles": [
"CC(C)c1nc2ncnc(Nc3cc(C(=O)O)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)c2cc1F",
"ClCCl",
"O=C(O)C(F)(F)F",
"CC(C)c1nc2ncnc(Nc3cc(C(=O)O)ccc3Sc3ccc(N)cc3)c2cc1F"
]
} | 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": "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": "782",
"role": "assistant"
}
] |
337 | {
"selfies": [
"[C][O]",
"[C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2]",
"[BH4-1]",
"[Na+1]",
"[C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2]"
],
"smiles": [
"CO",
"Cc1cnc2c(c1)C(=O)CC(C)(C)C2",
"[BH4-]",
"[Na+]",
"Cc1cnc2c(c1)C(O)CC(C)(C)C2"
]
} | 449 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "449",
"role": "assistant"
}
] |
338 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][Branch1][S][C][=N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][S][Ring1][=Branch2][=C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O]",
"[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring2][Ring2][C][=N][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][=C][S][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)n1ncc(-c2nc(CC(=O)O)cs2)c1-c1ccc(F)cc1",
"NCc1cccc(-n2ccnc2)c1",
"CC(C)(C)n1ncc(-c2nc(CC(=O)NCc3cccc(-n4ccnc4)c3)cs2)c1-c1ccc(F)cc1"
]
} | 599 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "599",
"role": "assistant"
}
] |
339 | {
"selfies": [
"[B]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][N][C][C][Branch1][C][O][C][=C][S][C][Branch1][C][Cl][=N][Ring1][=Branch1]",
"[C][C][Branch1][S][C][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2][N][C][C][Branch1][C][O][C][=C][S][C][Branch1][C][Cl][=N][Ring1][=Branch1]"
],
"smiles": [
"B",
"C1CCOC1",
"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(Cl)n1",
"CC(Cc1ccc(OCCO)cc1)NCC(O)c1csc(Cl)n1"
]
} | 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": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "231",
"role": "assistant"
}
] |
340 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][F]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][C]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C][F]"
],
"smiles": [
"C1CCOC1",
"CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF",
"CCN=C=NCCCN(C)C",
"CCOC(C)=O",
"CNC",
"On1nnc2ccccc21",
"CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)N(C)C)C(=O)CF"
]
} | 146 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction 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": "146",
"role": "assistant"
}
] |
341 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]",
"[F][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][Ring1][O][C][=C][Ring2][Ring1][C]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C)OC(=O)N(CC=O)Cc1ccc([N+](=O)[O-])cc1",
"Fc1ccc(CC2Cc3ccc(F)cc3CN2)cc1",
"CC(C)(C)OC(=O)N(CCN1Cc2cc(F)ccc2CC1Cc1ccc(F)cc1)Cc1ccc([N+](=O)[O-])cc1"
]
} | 858 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "858",
"role": "assistant"
}
] |
342 | {
"selfies": [
"[C][O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Branch1][O][C][O][C][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C]",
"[Pd]",
"[C][C][=C][S][C][=Ring1][Branch1]",
"[N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Branch1][O][C][O][C][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C]"
],
"smiles": [
"CO",
"O=[N+]([O-])c1cc(F)cc2c1OC(COC1CCCCO1)CC2",
"[Pd]",
"c1ccsc1",
"Nc1cc(F)cc2c1OC(COC1CCCCO1)CC2"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
343 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][O]",
"[C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][C][C][Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][N][O][C][C][C][C][C][O][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O]",
"[Cl]",
"[Cl][C][Cl]",
"[C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][C][C][Branch1][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][S][Branch1][C][C][=Branch1][C][=O][=O]"
],
"smiles": [
"C1COCCO1",
"CO",
"Cc1cc(-c2ccccc2)ccc1CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O",
"Cl",
"ClCCl",
"Cc1cc(-c2ccccc2)ccc1CCC(C)(C(=O)NO)S(C)(=O)=O"
]
} | 915 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "915",
"role": "assistant"
}
] |
344 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl]",
"[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][Branch1][C][F][Branch1][C][F][F]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Branch1][=Branch2][C][N][C][C][C][N][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch1]"
],
"smiles": [
"CCN(CC)CC",
"CN(C)C=O",
"Cl",
"O=C(Nc1ccc(N2CCCNCC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F",
"O=C(O)c1ccc(CBr)cc1",
"O=C(O)c1ccc(CN2CCCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cc3)CC2)cc1"
]
} | 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": "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": "248",
"role": "assistant"
}
] |
345 | {
"selfies": [
"[C][C][C][C][=C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1]",
"[C][O]",
"[O][=C][Branch1][C][O-1][O]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][O]",
"[Na+1]",
"[C][C][C][C][=C][C][Branch1][P][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2]"
],
"smiles": [
"CCCc1cc(N2CC(O)CC2C(=O)O)nc(Nc2ccc(F)cc2)n1",
"CO",
"O=C([O-])O",
"O=S(=O)(O)O",
"[Na+]",
"CCCc1cc(N2CC(O)CC2C(=O)OC)nc(Nc2ccc(F)cc2)n1"
]
} | 536 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "536",
"role": "assistant"
}
] |
346 | {
"selfies": [
"[C][#C][C][C][C][O][C][=C][C][=C][Branch1][S][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][=C][Ring1][S]",
"[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][#C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][C]"
],
"smiles": [
"C#CCCCOc1ccc(OC(C)(C)C(=O)OCC)c(C)c1",
"FC(F)(F)c1ccc(I)cc1",
"CCOC(=O)C(C)(C)Oc1ccc(OCCCC#Cc2ccc(C(F)(F)F)cc2)cc1C"
]
} | 664 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "664",
"role": "assistant"
}
] |
347 | {
"selfies": [
"[C][C][Br]",
"[C][C][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][N][Ring2][Ring1][Branch1][Ring1][=C]",
"[H-1]",
"[Na+1]",
"[C][C][O][C][C][=C][C][=C][Branch1][#Branch1][N][=C][Ring1][=Branch1][C][C][N][C][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][Ring2][Ring1][Branch1]"
],
"smiles": [
"CCBr",
"CCc1nc2c(cc1CO)CC1CN(C(=O)OC(C)(C)C)CC(C)N21",
"[H-]",
"[Na+]",
"CCOCc1cc2c(nc1CC)N1C(C)CN(C(=O)OC(C)(C)C)CC1C2"
]
} | 95 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "95",
"role": "assistant"
}
] |
348 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][=C][C][=C][Ring1][=C][Ring1][P]",
"[O][=C][Branch1][C][Cl][O][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][=C][C][=N][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CCN(CC)CC",
"CN(C)C=O",
"CNC(=O)n1ccc2cc(Oc3ccnc(N)c3)ccc21",
"O=C(Cl)Oc1ccccc1",
"c1ccncc1",
"CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)Oc4ccccc4)c3)ccc21"
]
} | 502 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "502",
"role": "assistant"
}
] |
349 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[Cl]",
"[F][C][Branch1][C][F][C][N][C][Ring1][Branch1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=N][N][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][N][=C][Ring1][N]"
],
"smiles": [
"C1CCOC1",
"CCN(C(C)C)C(C)C",
"Cl",
"FC1(F)CNC1",
"O=[N+]([O-])c1ccc(Cl)nc1",
"O=[N+]([O-])c1ccc(N2CC(F)(F)C2)nc1"
]
} | 220 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "220",
"role": "assistant"
}
] |
350 | {
"selfies": [
"[Br][C][C][C][C][C][C][C][Br]",
"[C][C][O]",
"[O]",
"[O][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Na+1]",
"[OH1-1]",
"[Br][C][C][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"BrCCCCCCCBr",
"CCO",
"O",
"Oc1ccccc1",
"[Na+]",
"[OH-]",
"BrCCCCCCCOc1ccccc1"
]
} | 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": "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>",
"role": "user"
},
{
"content": "75",
"role": "assistant"
}
] |
351 | {
"selfies": [
"[C][=C][C][N][C][=N][C][Branch1][C][Cl][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=C][Ring1][=Branch2]",
"[C][C][C][C][C][C][C][N]",
"[O]",
"[C][=C][C][N][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][C][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch2]"
],
"smiles": [
"C=CCNc1nc(Cl)nc2ccc([N+](=O)[O-])cc12",
"CCCCCCCN",
"O",
"C=CCNc1nc(NCCCCCCC)nc2ccc([N+](=O)[O-])cc12"
]
} | 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": "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": "544",
"role": "assistant"
}
] |
352 | {
"selfies": [
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O][C][Ring2][Ring1][=Branch1]",
"[O]",
"[Br-1]",
"[Li+1]",
"[C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O]"
],
"smiles": [
"CC#N",
"CCN(CC)CC",
"COC(=O)C1CCN(C(=O)OC)C(Cc2ccc(C(F)(F)F)c(F)c2)C1",
"O",
"[Br-]",
"[Li+]",
"COC(=O)N1CCC(C(=O)O)CC1Cc1ccc(C(F)(F)F)c(F)c1"
]
} | 88 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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>",
"role": "user"
},
{
"content": "88",
"role": "assistant"
}
] |
353 | {
"selfies": [
"[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][O]",
"[O]",
"[O][=C][Branch1][C][O][C][Cl]",
"[K+1]",
"[OH1-1]",
"[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][Cl]"
],
"smiles": [
"CC(C)=CCCC(C)CCO",
"O",
"O=C(O)CCl",
"[K+]",
"[OH-]",
"CC(C)=CCCC(C)CCOC(=O)CCl"
]
} | 17 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "17",
"role": "assistant"
}
] |
354 | {
"selfies": [
"[C][#C][C][O]",
"[C][C][N][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Cl][Pd][Branch1][C][Cl][Branch2][Ring1][=C][PH0][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][PH0][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1]",
"[Cu][I]",
"[C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Branch1][C][#C][C][O][=C][N][=C][Ring1][#Branch2][Ring2][Ring1][#Branch2]"
],
"smiles": [
"C#CCO",
"CCNCC",
"CCOC(C)=O",
"Cl[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1",
"Cn1nc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(I)cnc21",
"[Cu]I",
"Cn1nc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCO)cnc21"
]
} | 819 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "819",
"role": "assistant"
}
] |
355 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][C][C][C][C]",
"[C][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][O]",
"[O][=C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2]",
"[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][=C][C][Ring1][P][=N][Ring2][Ring1][Branch1]"
],
"smiles": [
"C1CCOC1",
"CCCCCC",
"COc1ccc2cc(Br)ccc2n1",
"O=C1CCC(C(F)(F)F)CC1",
"COc1ccc2cc(C3(O)CCC(C(F)(F)F)CC3)ccc2n1"
]
} | 321 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "321",
"role": "assistant"
}
] |
356 | {
"selfies": [
"[C][C][O]",
"[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][=C][O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring2][Ring1][C][C][#N]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][=C][O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring2][Ring1][C][C][Branch1][C][N][=O]"
],
"smiles": [
"CCO",
"COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#N",
"[Na+]",
"[OH-]",
"COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(N)=O"
]
} | 419 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "419",
"role": "assistant"
}
] |
357 | {
"selfies": [
"[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]",
"[Cl][C][C][Cl]",
"[O][=S][=Branch1][C][=O][Branch1][C][O-1][O]",
"[Na+1]",
"[OH1-1]",
"[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]",
"[Cl][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]"
],
"smiles": [
"CCCC[N+](CCCC)(CCCC)CCCC",
"ClCCCl",
"O=S(=O)([O-])O",
"[Na+]",
"[OH-]",
"c1ccc2[nH]ccc2c1",
"ClCCn1ccc2ccccc21"
]
} | 42 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "42",
"role": "assistant"
}
] |
358 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][N]",
"[C][O]",
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O]",
"[BH4-1]",
"[Na+1]",
"[C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]"
],
"smiles": [
"CC(=O)O",
"CN",
"CO",
"COc1ccccc1C=O",
"[BH4-]",
"[Na+]",
"CNCc1ccccc1OC"
]
} | 468 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "468",
"role": "assistant"
}
] |
359 | {
"selfies": [
"[C][C][=C][C][=C][C][=N][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O][C][C][Ring2][Ring1][#Branch2][=C][N][Ring2][Ring2][=Branch1][Ring2][Ring2][C]",
"[O][=C][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][=N][C][Branch2][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][N][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][#Branch2][=O][C][C][Ring2][Ring1][P][=C][N][Ring2][Ring2][=N][Ring2][Ring2][=Branch2]"
],
"smiles": [
"Cc1cccc2nc(C(=O)NC3CCC(n4c(=O)c5cc(F)cnc5n(-c5cccc(I)c5)c4=O)CC3)cn12",
"O=Cc1ccc(B(O)O)cc1",
"Cc1cccc2nc(C(=O)NC3CCC(n4c(=O)c5cc(F)cnc5n(-c5cccc(-c6ccc(C=O)cc6)c5)c4=O)CC3)cn12"
]
} | 855 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "855",
"role": "assistant"
}
] |
360 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=N][Ring1][O]",
"[O]",
"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][C][C][N][C][C][Ring1][=Branch1]",
"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=N][Ring1][O][C][C][Ring1][P]"
],
"smiles": [
"CCN(CC)CC",
"CN(C)C=O",
"Clc1ccc(-n2ccnc2)nn1",
"O",
"c1ccc2c(c1)OCC21CCNCC1",
"c1ccc2c(c1)OCC21CCN(c2ccc(-n3ccnc3)nn2)CC1"
]
} | 406 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "406",
"role": "assistant"
}
] |
361 | {
"selfies": [
"[C][O]",
"[C][O-1]",
"[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][=C][Ring1][=Branch2][Cl]",
"[Na+1]",
"[C][O][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C]"
],
"smiles": [
"CO",
"C[O-]",
"Cc1cc([N+](=O)[O-])cnc1Cl",
"[Na+]",
"COc1ncc([N+](=O)[O-])cc1C"
]
} | 433 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "433",
"role": "assistant"
}
] |
362 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=C][C][=C][Branch1][C][Cl][N][=C][N][=C][Ring1][#Branch1][C][=C][Ring1][O][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[K+1]",
"[K+1]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1]"
],
"smiles": [
"CN(C)C=O",
"COc1cc2c(Cl)ncnc2cc1OCCCN1CCCCC1",
"O=C([O-])[O-]",
"Oc1ccc2cccnc2c1",
"[K+]",
"[K+]",
"[Na+]",
"[OH-]",
"COc1cc2c(Oc3ccc4cccnc4c3)ncnc2cc1OCCCN1CCCCC1"
]
} | 668 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "668",
"role": "assistant"
}
] |
363 | {
"selfies": [
"[C][C][Branch1][C][C][C][Br]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][=N][NH1][C][Ring1][#C][=O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1][=O]"
],
"smiles": [
"CC(C)CBr",
"COC(=O)c1cc(-c2ccc(OC)c(Cl)c2)n[nH]c1=O",
"COC(=O)c1cc(-c2ccc(OC)c(Cl)c2)nn(CC(C)C)c1=O"
]
} | 577 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "577",
"role": "assistant"
}
] |
364 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][C][Branch1][P][C][=C][N][=C][C][=C][C][Branch1][C][Cl][=N][N][Ring1][#Branch2][Ring1][#Branch1][=C][Ring1][S]",
"[N][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Pd]",
"[Pd]",
"[C][=C][C][=C][Branch2][Branch1][#C][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][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][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1][C][=C][Ring2][Ring2][=C]",
"[O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch2][Ring2][#Branch1][C][N][C][C][=C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][Ring1][S][N][=Ring2][Ring1][Ring2][C][C][Ring2][Ring1][N]"
],
"smiles": [
"Cc1ccccc1",
"FC(F)(F)Oc1cccc(-c2cnc3ccc(Cl)nn23)c1",
"NCC1CCN(C(=O)C2CC2)CC1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"[Pd]",
"[Pd]",
"c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1",
"O=C(C1CC1)N1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1"
]
} | 241 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "241",
"role": "assistant"
}
] |
365 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][C]",
"[Cl][C][=C][C][Branch1][C][Br][=C][C][=N][Ring1][#Branch1]",
"[O]",
"[O][C][C][C][C][Ring1][Ring1]",
"[H-1]",
"[Na+1]",
"[Br][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O]"
],
"smiles": [
"C1CCOC1",
"CCOCC",
"Clc1cc(Br)ccn1",
"O",
"OCC1CC1",
"[H-]",
"[Na+]",
"Brc1ccnc(OCC2CC2)c1"
]
} | 433 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "433",
"role": "assistant"
}
] |
366 | {
"selfies": [
"[N][#C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2]",
"[Br-1]",
"[Br-1]",
"[N-1][=N+1][=N-1]",
"[Na+1]",
"[Zn+2]",
"[Br][C][=C][C][Branch1][C][Br][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][N]"
],
"smiles": [
"N#Cc1cc(Br)cc(Br)c1",
"[Br-]",
"[Br-]",
"[N-]=[N+]=[N-]",
"[Na+]",
"[Zn+2]",
"Brc1cc(Br)cc(-c2nnn[nH]2)c1"
]
} | 390 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "390",
"role": "assistant"
}
] |
367 | {
"selfies": [
"[C][C][O]",
"[C][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=C][Ring1][S]",
"[Pd]",
"[C][C][=C][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2][=C][Ring1][=C]"
],
"smiles": [
"CCO",
"Cc1ccnc(-c2ccc(C)c([N+](=O)[O-])c2)c1",
"[Pd]",
"Cc1ccnc(-c2ccc(C)c(N)c2)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": "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": "1",
"role": "assistant"
}
] |
368 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][C][Branch1][C][Cl][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][=C][C][Ring1][=N][=O]",
"[N][#C][C][=C][C][=C][Branch1][#Branch2][C][C][N][C][C][O][C][Ring1][#Branch1][C][=C][Ring1][=N]",
"[C][N][C][Branch2][Ring1][Branch2][N][C][C][O][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][#C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][=C][C][Ring2][Ring1][O][=O]"
],
"smiles": [
"CCN(CC)CC",
"Cn1c(Cl)nc(-c2ccncn2)cc1=O",
"N#Cc1ccc(C2CNCCOC2)cc1",
"Cn1c(N2CCOCC(c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O"
]
} | 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": "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": "36",
"role": "assistant"
}
] |
369 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][Branch1][Branch2][C][=N][C][=N][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O]",
"[C][S][Branch1][C][C][=O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=N][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]",
"[K+1]",
"[K+1]",
"[C][O][C][=C][C][=C][Branch2][#Branch1][C][C][N][Branch1][Branch2][C][=N][C][=N][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch2][Ring2][S][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=N][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][C][=C][Ring2][Ring2][Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Branch1][Branch2]"
],
"smiles": [
"COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(F)c(F)cc2F)c(OC)c1",
"CS(C)=O",
"O=C([O-])[O-]",
"Oc1ccc(Cl)cc1-c1ccnn1C1CN(C(c2ccccc2)c2ccccc2)C1",
"[K+]",
"[K+]",
"COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3-c3ccnn3C3CN(C(c4ccccc4)c4ccccc4)C3)cc2F)c(OC)c1"
]
} | 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": "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": "564",
"role": "assistant"
}
] |
370 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[Cl][C][Cl]",
"[Na+1]",
"[OH1-1]",
"[C][N][Branch2][Ring1][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"CCN(CC)CC",
"CNCc1cc(Br)ccc1Oc1ccc(Cl)c(Cl)c1",
"ClCCl",
"[Na+]",
"[OH-]",
"CN(Cc1cc(Br)ccc1Oc1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C"
]
} | 867 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "867",
"role": "assistant"
}
] |
371 | {
"selfies": [
"[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Branch1][C][I][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][I][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C][I][C][=C][Ring2][Ring1][Branch1]",
"[Cl]",
"[Sn]",
"[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][I][C][Branch1][C][N][=C][Branch1][C][I][C][Branch1][C][N][=C][Ring1][#Branch2][I][C][=C][Ring1][P]"
],
"smiles": [
"Cc1ccc(-c2c(I)c([N+](=O)[O-])c(I)c([N+](=O)[O-])c2I)cc1",
"Cl",
"[Sn]",
"Cc1ccc(-c2c(I)c(N)c(I)c(N)c2I)cc1"
]
} | 204 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "204",
"role": "assistant"
}
] |
372 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][O]",
"[N][#C][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]",
"[O]",
"[O][=S][Branch1][C][Cl][Cl]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2]"
],
"smiles": [
"CN(C)C=O",
"CO",
"N#Cc1cccc(CC(=O)O)c1",
"O",
"O=S(Cl)Cl",
"COC(=O)Cc1cccc(C#N)c1"
]
} | 17 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "17",
"role": "assistant"
}
] |
373 | {
"selfies": [
"[C][O]",
"[C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][S]",
"[Pd]",
"[C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][=C]"
],
"smiles": [
"CO",
"Cn1c(C(F)(F)F)nc2cc([N+](=O)[O-])ccc21",
"[Pd]",
"Cn1c(C(F)(F)F)nc2cc(N)ccc21"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
374 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][C][C][C][C][C][=Branch1][C][=O][Cl]",
"[C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][C][Branch1][C][F][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][Ring1][N]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][N][C][Branch1][C][F][C][C][Ring2][Ring1][Ring2][Ring1][P][C]"
],
"smiles": [
"C1CCOC1",
"CCCCCCC(=O)Cl",
"CC1CC2=CC(=O)CCC2C2C(F)CC3(C)C(O)CCC3C12",
"O=C([O-])O",
"[Na+]",
"c1ccncc1",
"CCCCCCC(=O)OC1CCC2C3C(C)CC4=CC(=O)CCC4C3C(F)CC12C"
]
} | 126 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "126",
"role": "assistant"
}
] |
375 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][C][O]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Pd]",
"[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"CCN(CC)C(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1",
"CCO",
"CCOC(C)=O",
"[Pd]",
"CCN(CC)C(=O)C(Cc1ccc(N)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1"
]
} | 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": "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": "1",
"role": "assistant"
}
] |
376 | {
"selfies": [
"[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O]",
"[C][O][C][Branch1][Ring1][O][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O]"
],
"smiles": [
"CC(=O)c1ccc(C(=O)N(C)C)cc1",
"COC(OC)N(C)C",
"CN(C)C=CC(=O)c1ccc(C(=O)N(C)C)cc1"
]
} | 898 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "898",
"role": "assistant"
}
] |
377 | {
"selfies": [
"[O][=C][Branch2][Ring1][Ring2][N][C][C][Branch1][C][O][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][=Branch2][C][=C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][=C][Ring1][#Branch1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"CN(C)C=O",
"Cl",
"F[P-](F)(F)(F)(F)F",
"NCC1(O)CCC(F)(F)CC1",
"O=C(O)c1cn(C2COC2)c2cccc(Cl)c12",
"O=C(NCC1(O)CCC(F)(F)CC1)c1cn(C2COC2)c2cccc(Cl)c12"
]
} | 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": "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": "674",
"role": "assistant"
}
] |
378 | {
"selfies": [
"[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][Branch1][Ring1][C][#N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][O]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][=C][C][=C][Branch2][Ring1][S][C][=C][Branch1][Ring1][C][#N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Ring1][=C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"Cc1ccc(-c2c(C#N)c(CC(C)(C)C)nc(C)c2C(=O)OC(C)(C)C)cc1",
"O=C(O)C(F)(F)F",
"Cc1ccc(-c2c(C#N)c(CC(C)(C)C)nc(C)c2C(=O)O)cc1"
]
} | 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": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "569",
"role": "assistant"
}
] |
379 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][C][Ring1][P][=Ring1][#Branch2]",
"[N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][C][Ring2][Ring1][=C][=Ring1][#Branch2]"
],
"smiles": [
"COc1ccc(C(=O)O)c2nc(-c3cccs3)[nH]c12",
"NCCNS(=O)(=O)c1ccc(Cl)cc1",
"COc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)c2nc(-c3cccs3)[nH]c12"
]
} | 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": "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": "674",
"role": "assistant"
}
] |
380 | {
"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][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][O][C]",
"[Cl]",
"[O][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1]",
"[C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1",
"CCOC(C)=O",
"CNOC",
"Cl",
"O=C(n1ccnc1)n1ccnc1",
"CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1"
]
} | 54 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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>",
"role": "user"
},
{
"content": "54",
"role": "assistant"
}
] |
381 | {
"selfies": [
"[C][=O]",
"[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][C][Ring1][=Branch1]",
"[Cl]",
"[O][=C][O]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1]"
],
"smiles": [
"C=O",
"COC(=O)C(C)(C)C1CCCNC1",
"Cl",
"O=CO",
"[Na+]",
"[OH-]",
"COC(=O)C(C)(C)C1CCCN(C)C1"
]
} | 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": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "217",
"role": "assistant"
}
] |
382 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C]",
"[O][=C][NH1][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][N][C][C][C][C][C][Ring1][#Branch1]",
"[C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][C][C][Ring1][#Branch2][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][O][C][=C][Ring2][Ring2][Ring1]"
],
"smiles": [
"COc1ccc(C(=O)C2CCN(CC(=O)O)CC2)cc1",
"O=c1[nH]c(CNCC2CC2)nc2c1CCCCC2",
"COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)CCCCC4)CC3CC3)CC2)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 reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "146",
"role": "assistant"
}
] |
383 | {
"selfies": [
"[C][C][=N][N][=C][Branch2][Ring1][N][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][C][N][C][Ring1][=Branch1][S][C][Ring1][=N][S][Ring2][Ring1][Ring2]",
"[O][=C][Branch1][C][O][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]",
"[C][C][=N][N][=C][Branch2][Branch1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring2][Ring1][Ring2][S][C][Ring2][Ring1][O][S][Ring2][Ring2][C]"
],
"smiles": [
"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(N)C3SC2)s1",
"O=C(O)CS(=O)c1nc2ccccc2[nH]1",
"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)c4nc5ccccc5[nH]4)C3SC2)s1"
]
} | 133 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "133",
"role": "assistant"
}
] |
384 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][N][C][C][N][C]",
"[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]",
"[O][=C][N][C][C][C][Ring1][Branch1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]",
"[O][=P][Branch1][C][O-1][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[K+1]",
"[O][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C][Ring1][#C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]"
],
"smiles": [
"CN(C)C=O",
"CNCCNC",
"FC(F)(F)c1ccc(Br)cc1",
"O=C1NCCC12CCC1(CC2)OCCO1",
"O=P([O-])([O-])[O-]",
"[K+]",
"[K+]",
"[K+]",
"O=C1N(c2ccc(C(F)(F)F)cc2)CCC12CCC1(CC2)OCCO1"
]
} | 809 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "809",
"role": "assistant"
}
] |
385 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1]",
"[C][O]",
"[Fe]",
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][C][N][C][=C][Branch1][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]"
],
"smiles": [
"CC(=O)O",
"CC(C)(C)[Si](C)(C)OCCCNc1c([N+](=O)[O-])cnc2ccccc12",
"CO",
"[Fe]",
"CC(C)(C)[Si](C)(C)OCCCNc1c(N)cnc2ccccc12"
]
} | 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": "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": "269",
"role": "assistant"
}
] |
386 | {
"selfies": [
"[C][C][O]",
"[N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[O][=C][Branch1][Ring1][C][Br][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring2][Ring1][C][Cl]"
],
"smiles": [
"CCO",
"NC(=S)Nc1ccc(Cl)c(Cl)c1",
"O=C(CBr)c1ccccc1",
"Clc1ccc(Nc2nc(-c3ccccc3)cs2)cc1Cl"
]
} | 716 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "716",
"role": "assistant"
}
] |
387 | {
"selfies": [
"[C][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][N][=C][Ring1][=N][Ring2][Ring1][C]",
"[Cl]",
"[Fe]",
"[C][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Ring1][S]"
],
"smiles": [
"CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1",
"Cl",
"[Fe]",
"CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1"
]
} | 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": "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": "1",
"role": "assistant"
}
] |
388 | {
"selfies": [
"[Br][C][C][C][C][Ring1][Ring1]",
"[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][NH1][C][Ring1][Branch2][=O]",
"[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][N][=O]"
],
"smiles": [
"BrCC1CC1",
"Cn1c(=O)cc(Cl)[nH]c1=O",
"Cn1c(=O)cc(Cl)n(CC2CC2)c1=O"
]
} | 327 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "327",
"role": "assistant"
}
] |
389 | {
"selfies": [
"[N][C][=C][C][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C][N][=N][Ring2][Ring1][Branch2]",
"[O][=C][Branch1][C][O][C][O][C][C][C][C][Ring1][Ring1]",
"[O][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][C][=C][C][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C][N][=N][Ring2][Ring1][Branch2]"
],
"smiles": [
"Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1",
"O=C(O)COCC1CC1",
"O=C(COCC1CC1)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1"
]
} | 795 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "795",
"role": "assistant"
}
] |
390 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)O",
"ClCCl",
"O=C(O)C(F)(F)F",
"NCC(=O)NCC(=O)NCC(=O)O"
]
} | 431 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "431",
"role": "assistant"
}
] |
391 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][N][=N][C][=Branch1][C][=O][O][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Br]",
"[O]",
"[O][C][C][F]",
"[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][Branch1][O][C][C][F][=C][C][=C][Ring1][#Branch2][Br]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)N=NC(=O)OCC",
"CCOC(C)=O",
"Cc1cc(O)ccc1Br",
"O",
"OCCF",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"Cc1cc(OCCF)ccc1Br"
]
} | 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": "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>",
"role": "user"
},
{
"content": "478",
"role": "assistant"
}
] |
392 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1][Branch1][=Branch1][C][C][Ring2][Ring1][=C][C][C][Ring2][Ring1][S]"
],
"smiles": [
"CC(C)(C)C1CCC(Nc2cc3cc(C(=O)O)ccc3cn2)CC1",
"CCN(C(C)C)C(C)C",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"COC(=O)C12CCC(N)(CC1)CC2",
"Cl",
"ClCCl",
"F[P-](F)(F)(F)(F)F",
"COC(=O)C12CCC(NC(=O)c3ccc4cnc(NC5CCC(C(C)(C)C)CC5)cc4c3)(CC1)CC2"
]
} | 334 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the 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": "334",
"role": "assistant"
}
] |
393 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][Branch2][Ring1][Branch2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][O][C][C][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CC(=O)OC(C)=O",
"ClCCl",
"O",
"O=C(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(CCO)CC1",
"c1ccncc1",
"CC(=O)OCCN1CCN(C(=O)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1"
]
} | 254 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "254",
"role": "assistant"
}
] |
394 | {
"selfies": [
"[C][C][#N]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][Branch2][Ring1][Branch1][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][Cl][C][=C][N][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1]",
"[O][C][C][C][N][C][Ring1][Branch1]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][Branch2][Ring1][=C][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][=C][N][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1]"
],
"smiles": [
"CC#N",
"CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCl)c2cnccc12",
"OC1CCNC1",
"CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCN2CCC(O)C2)c2cnccc12"
]
} | 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": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "138",
"role": "assistant"
}
] |
395 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][Branch1][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1]",
"[C][S][C]",
"[Cl][C][Cl]",
"[F][B][Branch1][C][F][F]",
"[C][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F][=N][N][Branch1][C][C][C][=Ring1][=C][C][#N]"
],
"smiles": [
"COc1ccc(-c2nn(C)c(C#N)c2-c2c(C)csc2C)c(F)c1",
"CSC",
"ClCCl",
"FB(F)F",
"Cc1csc(C)c1-c1c(-c2ccc(O)cc2F)nn(C)c1C#N"
]
} | 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": "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": "48",
"role": "assistant"
}
] |
396 | {
"selfies": [
"[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][=N][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"C1CCOC1",
"C1CCOC1",
"CCN(CC)CC",
"CN",
"CN(C)C(On1nnc2ccccc21)=[N+](C)C",
"CC(Nc1nc(Nc2cnccn2)ccc1C(=O)O)c1ccc(F)cc1",
"F[P-](F)(F)(F)(F)F",
"CNC(=O)c1ccc(Nc2cnccn2)nc1NC(C)c1ccc(F)cc1"
]
} | 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": "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": "674",
"role": "assistant"
}
] |
397 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][C][=Ring1][S][Ring2][Ring1][=Branch1]",
"[N][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1]",
"[C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][C][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]"
],
"smiles": [
"COC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2",
"NC1(CO)CCCC1",
"CN(C(=O)c1cc2c(s1)-c1ccc(C(=O)NC3(CO)CCCC3)cc1OCC2)c1ccccc1Cl"
]
} | 338 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "338",
"role": "assistant"
}
] |
398 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Cl][C][Cl]",
"[Cl][C][=C][C][=C][Branch1][#C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][C][=C][Ring1][S]",
"[O][=C][Branch1][C][Cl][C][Cl]",
"[O][=C][Branch1][Ring1][C][Cl][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P]"
],
"smiles": [
"CCN(CC)CC",
"ClCCl",
"Clc1ccc(C2CNc3ccccc3S2)cc1",
"O=C(Cl)CCl",
"O=C(CCl)N1CC(c2ccc(Cl)cc2)Sc2ccccc21"
]
} | 160 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "160",
"role": "assistant"
}
] |
399 | {
"selfies": [
"[C][C][=N][C][Branch2][Ring1][C][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][=C][C][=C][Ring1][P][N]",
"[Cl][C][Cl]",
"[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=N][C][Branch2][Ring1][C][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][=C][C][=C][Ring1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]"
],
"smiles": [
"Cc1nc(N2CCC(N3CCCC3C)C2)ccc1N",
"ClCCl",
"O=S(=O)(Cl)c1ccc(F)c(F)c1",
"c1ccncc1",
"Cc1nc(N2CCC(N3CCCC3C)C2)ccc1NS(=O)(=O)c1ccc(F)c(F)c1"
]
} | 554 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "554",
"role": "assistant"
}
] |