id
int64 0
360k
| molecules
dict | ground_truth
stringclasses 1k
values | messages
listlengths 3
3
|
|---|---|---|---|
360,300 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][=N]",
"[Cl]",
"[N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][O][C][C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"COCCn1cc(C(=O)O)c2c(Cl)cccc21",
"Cl",
"NCCc1ccccc1Cl",
"On1nnc2ccccc21",
"COCCn1cc(C(=O)NCCc2ccccc2Cl)c2c(Cl)cccc21"
]
} | 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 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": "674",
"role": "assistant"
}
] |
360,301 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][C][O][C][C][O][C][C][O][C][C][N]",
"[C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][C][Branch2][Ring1][=C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][=C][Ring1][#Branch2][=N][Ring1][S][=N][Ring2][Ring1][S]",
"[C][O][C][C][O][C][C][O][C][C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=N][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][C][Branch1][C][C][=N][Ring1][P][=N][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"CCOC(C)=O",
"COCCOCCOCCOCCN",
"Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)Cl)c3)n2)n1",
"COCCOCCOCCOCCNS(=O)(=O)c1cccc(-c2cccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(C)n3)n2)c1"
]
} | 43 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "43",
"role": "assistant"
}
] |
360,302 | {
"selfies": [
"[C][=C][C][Br]",
"[C][C][#N]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[K+1]",
"[K+1]",
"[C][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"C=CCBr",
"CC#N",
"O=C([O-])[O-]",
"Oc1ccc(F)cc1",
"[K+]",
"[K+]",
"C=CCOc1ccc(F)cc1"
]
} | 77 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "77",
"role": "assistant"
}
] |
360,303 | {
"selfies": [
"[C][C][C][C][O]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[Cl][C][Cl]",
"[C][C][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O]"
],
"smiles": [
"CCCCO",
"CCN(C(C)C)C(C)C",
"CS(=O)(=O)Cl",
"ClCCl",
"CCCCOS(C)(=O)=O"
]
} | 0 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "0",
"role": "assistant"
}
] |
360,304 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2]",
"[Cl]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]"
],
"smiles": [
"C1COCCO1",
"CO",
"COC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccc(NC(C)=O)cc1",
"Cl",
"COC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccc(N)cc1"
]
} | 66 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "66",
"role": "assistant"
}
] |
360,305 | {
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][S][O][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring2][Ring2]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[Na+1]",
"[OH1-1]",
"[C][C][Branch1][C][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]"
],
"smiles": [
"CO",
"COC(=O)c1ccc(OC(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c(CC(C)C)c1",
"ClC(Cl)Cl",
"[Na+]",
"[OH-]",
"CC(C)Cc1cc(C(=O)O)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2"
]
} | 222 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "222",
"role": "assistant"
}
] |
360,306 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Br][C][=C][Ring1][=N]",
"[Pd]",
"[N][C][=C][C][=C][Branch1][=C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Br][C][=C][Ring1][=N]"
],
"smiles": [
"CCOC(C)=O",
"O=[N+]([O-])c1ccc(OC(F)(F)C(F)Br)cc1",
"[Pd]",
"Nc1ccc(OC(F)(F)C(F)Br)cc1"
]
} | 202 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "202",
"role": "assistant"
}
] |
360,307 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O]",
"[C][N][Branch1][C][C][C][Branch1][#C][O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N+1][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][Cl]",
"[C][N][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O]",
"[F][B-1][Branch1][C][F][Branch1][C][F][F]",
"[N][C][C][=C][C][=C][N][=C][Ring1][=Branch1]",
"[C][N][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCO",
"CN(C)C(On1nnc2ccccc21)=[N+](C)C",
"CN(C)C=O",
"ClCCl",
"Cn1cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1C(=O)O",
"F[B-](F)(F)F",
"NCc1cccnc1",
"Cn1cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1C(=O)NCc1cccnc1"
]
} | 137 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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>",
"role": "user"
},
{
"content": "137",
"role": "assistant"
}
] |
360,308 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring1][P]",
"[C][C][O]",
"[OH1-1]",
"[OH1-1]",
"[Pd+2]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][Ring1][#Branch2]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)C1",
"CCO",
"[OH-]",
"[OH-]",
"[Pd+2]",
"CC(C)(C)OC(=O)N1CCC2(CCNCC2)C1"
]
} | 84 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "84",
"role": "assistant"
}
] |
360,309 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[C][O][C][C][N][Branch2][Ring1][N][C][C][=C][C][=C][Branch1][P][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][=C][Ring1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[C][S][Branch1][C][C][=O]",
"[N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2]",
"[O]",
"[K+1]",
"[C][O][C][C][N][Branch2][Ring2][O][C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=N][C][=C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F][=C][Ring1][#C][S][Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)(C)[O-]",
"COCCN(Cc1ccc(-c2cc3nccc(Cl)c3s2)nc1)C(=O)OC(C)(C)C",
"CS(C)=O",
"Nc1ccc(O)c(F)c1",
"O",
"[K+]",
"COCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)nc1)C(=O)OC(C)(C)C"
]
} | 936 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "936",
"role": "assistant"
}
] |
360,310 | {
"selfies": [
"[C][O]",
"[O]",
"[O][=C][Branch2][Ring2][#Branch1][N][C][C][=Branch1][C][=O][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][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]",
"[O][=C][O-1]",
"[NH4+1]",
"[Pd]",
"[O][=C][Branch2][Ring2][#Branch1][N][C][C][=Branch1][C][=O][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][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=N]"
],
"smiles": [
"CO",
"O",
"O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2OCc2ccccc2)cc1",
"O=C[O-]",
"[NH4+]",
"[Pd]",
"O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2O)cc1"
]
} | 23 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "23",
"role": "assistant"
}
] |
360,311 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][Branch1][=O]",
"[C][O]",
"[Cl]",
"[N][O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Na+1]",
"[Na+1]",
"[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][Branch1][=N][O]"
],
"smiles": [
"CC(C)(C)CCC1CCCC1=O",
"CO",
"Cl",
"NO",
"O=C([O-])[O-]",
"[Na+]",
"[Na+]",
"CC(C)(C)CCC1CCCC1=NO"
]
} | 86 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "86",
"role": "assistant"
}
] |
360,312 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Na+1]",
"[Pd]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][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][O][Ring1][S]"
],
"smiles": [
"CC(C)(C)OC(=O)NCC1CNCCO1",
"CC(C)(C)[O-]",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"Cc1ccccc1",
"FC(F)(F)c1ccc(Br)cc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"[Na+]",
"[Pd]",
"CC(C)(C)OC(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)CCO1"
]
} | 294 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "294",
"role": "assistant"
}
] |
360,313 | {
"selfies": [
"[C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][N]",
"[C][Mg][Br]",
"[C][N][C][=C][Branch1][P][C][=N][C][=C][N][N][=C][Branch1][C][N][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][Ring1][#C]",
"[O][=C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=O]",
"[C][N][C][=C][Branch2][Ring2][#Branch2][C][=N][C][=C][N][N][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][O][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][=N][Ring2][Ring1][O]"
],
"smiles": [
"CC1(O)C(=O)Nc2cc(Br)ccc21",
"C[Mg]Br",
"Cn1cc(-c2nccn3nc(N)nc23)cn1",
"O=C1Nc2cc(Br)ccc2C1=O",
"Cn1cc(-c2nccn3nc(Nc4ccc5c(c4)NC(=O)C5(C)O)nc23)cn1"
]
} | 970 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "970",
"role": "assistant"
}
] |
360,314 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=N][Ring1][Branch2]"
],
"smiles": [
"C1CCOC1",
"COC(=O)c1ccc(OC)nc1",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"[Na+]",
"[OH-]",
"COc1ccc(CO)cn1"
]
} | 522 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "522",
"role": "assistant"
}
] |
360,315 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][Cl]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][O]",
"[C][C][C][N][C][Branch1][C][C][C][N][Ring1][#Branch1]",
"[O]",
"[K+1]",
"[C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][Ring1][#Branch1][C]"
],
"smiles": [
"C1CCOC1",
"CC(=O)[O-]",
"CCO",
"CCOC(=O)Cl",
"CS(=O)(=O)O",
"CC1CNC(C)CN1",
"O",
"[K+]",
"CCOC(=O)N1CC(C)NCC1C"
]
} | 219 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "219",
"role": "assistant"
}
] |
360,316 | {
"selfies": [
"[C][C][C][N][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][Ring1][=N][O][C][C][O][Ring1][=Branch2]",
"[C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][Ring1][#C]",
"[C][C][C][N][C][=C][Branch1][Ring2][C][C][N][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][Ring1][N][O][C][C][O][Ring1][=Branch2]"
],
"smiles": [
"CCCn1cc(CC(N)=O)c2c3c(ccc21)OCCO3",
"CN(C)CCc1c[nH]c2ccc(F)c(OCc3ccccc3)c12",
"CCCn1cc(CCN)c2c3c(ccc21)OCCO3"
]
} | 112 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "112",
"role": "assistant"
}
] |
360,317 | {
"selfies": [
"[C][N][C]",
"[C][S][Branch1][C][C][=O]",
"[O][=C][Branch2][Ring2][N][N][C][C][=C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][N][=N][Ring2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=C][C][Branch2][Ring2][=N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][=N][N][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][=N][Ring1][#C][=C][C][=N][Ring2][Ring2][C]"
],
"smiles": [
"CNC",
"CS(C)=O",
"O=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2-c2ccnc(F)c2)nn1)c1ccc(Cl)s1",
"CN(C)c1cc(-c2cc(-n3ccccc3=O)ccc2-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)ccn1"
]
} | 756 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "756",
"role": "assistant"
}
] |
360,318 | {
"selfies": [
"[C][C][Branch1][C][C][=O]",
"[C][C][O][C][=Branch1][C][=O][C][Br]",
"[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][C][N][C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][O][C][=Branch1][C][=O][C][N][C][C][C][=C][Branch2][Ring2][Ring1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CC(C)=O",
"CCOC(=O)CBr",
"COc1ccc(Cl)cc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCNC2",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"CCOC(=O)CN1CCc2c(c(C(F)(F)F)nn2CC(=O)Nc2cc(Cl)ccc2OC)C1"
]
} | 467 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "467",
"role": "assistant"
}
] |
360,319 | {
"selfies": [
"[C][C][O]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Cl]",
"[O][=C][C][=C][C][=C][Branch1][=C][O][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P]",
"[BH4-1]",
"[Na+1]",
"[O][C][C][=C][C][=C][Branch1][=C][O][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P]"
],
"smiles": [
"CCO",
"CCOC(C)=O",
"Cl",
"O=Cc1ccc(OCCCSc2ccccc2)cc1",
"[BH4-]",
"[Na+]",
"OCc1ccc(OCCCSc2ccccc2)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": "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": "356",
"role": "assistant"
}
] |
360,320 | {
"selfies": [
"[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][O]",
"[N]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]",
"[H-1]",
"[Na+1]",
"[C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][O]"
],
"smiles": [
"CC(C(=O)O)c1ccc2cc(F)ccc2c1",
"N",
"O=C(Cl)C(=O)Cl",
"[H-]",
"[Na+]",
"c1ccccc1",
"CC(C(N)=O)c1ccc2cc(F)ccc2c1"
]
} | 313 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "313",
"role": "assistant"
}
] |
360,321 | {
"selfies": [
"[Br][C][C][C][C][Br]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=N][O][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][N][=N][Ring1][P]",
"[C][N][Branch1][C][C][C][=O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][C][=C][C][Branch1][#Branch1][O][C][C][C][C][Br][=C][C][=C][Ring1][N][C][=N][O][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][N][=N][Ring1][P]"
],
"smiles": [
"BrCCCCBr",
"CCOC(C)=O",
"CCc1cc(O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1",
"CN(C)C=O",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"CCc1cc(OCCCCBr)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1"
]
} | 75 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "75",
"role": "assistant"
}
] |
360,322 | {
"selfies": [
"[C][C][Branch1][C][C][C][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][S][Branch1][C][C][=O]",
"[O]",
"[C][C][Branch1][C][C][C][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=O]"
],
"smiles": [
"CC(C)C(CCCCc1ccccc1)C(=O)N1CCCC1CO",
"CCN(CC)CC",
"CS(C)=O",
"O",
"CC(C)C(CCCCc1ccccc1)C(=O)N1CCCC1C=O"
]
} | 610 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "610",
"role": "assistant"
}
] |
360,323 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][Ring1][=O]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][#C][=O]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)cc2N)c1=O",
"O=C(Cl)c1ccc2ccccc2c1",
"Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)cc2NC(=O)c2ccc3ccccc3c2)c1=O"
]
} | 11 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "11",
"role": "assistant"
}
] |
360,324 | {
"selfies": [
"[C][=C][Branch1][C][C][C][=Branch1][C][=O][Cl]",
"[C][C][#N]",
"[C][C][Branch1][C][O][C][N]",
"[C][O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O]"
],
"smiles": [
"C=C(C)C(=O)Cl",
"CC#N",
"CC(O)CN",
"CO",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"C=C(C)C(=O)NCC(C)O"
]
} | 298 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "298",
"role": "assistant"
}
] |
360,325 | {
"selfies": [
"[C][C][O]",
"[C][O][C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][C][Br][C][Branch1][C][C][=C][Ring1][N]",
"[N][C][Branch1][C][N][=S]",
"[C][O][C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=C]"
],
"smiles": [
"CCO",
"COCCOc1cc(C)c(C(=O)CBr)c(C)c1",
"NC(N)=S",
"COCCOc1cc(C)c(-c2csc(N)n2)c(C)c1"
]
} | 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"
}
] |
360,326 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][#C][C][C][C][C][Branch1][C][O][C][Branch1][C][F][C][Ring1][Branch2][=C][N][=C][Ring1][=C][N][C][=C][Ring2][Ring1][Branch1][F]",
"[Cl]",
"[Cl][C][Cl]",
"[N][C][=N][C][=C][Branch1][#C][C][C][C][C][Branch1][C][O][C][Branch1][C][F][C][Ring1][Branch2][N][=C][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][F][=C][Ring1][#Branch2]"
],
"smiles": [
"C1COCCO1",
"CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(O)C(F)C3)cnc2N)cc1F",
"Cl",
"ClCCl",
"Nc1ncc(C2CCC(O)C(F)C2)nc1-c1ccc(C(=O)O)c(F)c1"
]
} | 752 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "752",
"role": "assistant"
}
] |
360,327 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]",
"[I][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[N][C][C][C][C][C][C][Ring1][=Branch1][N]",
"[O][=P][Branch1][C][O-1][Branch1][C][O-1][O-1]",
"[Cu][I]",
"[K+1]",
"[K+1]",
"[K+1]",
"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Ring1][=Branch1][C][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Ring1][=N]",
"[C][=C][C][=C][Branch2][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"Cc1cccc(C)c1",
"Ic1ccccc1",
"NC1CCCCC1N",
"O=P([O-])([O-])[O-]",
"[Cu]I",
"[K+]",
"[K+]",
"[K+]",
"c1ccc2c(c1)[nH]c1c2ccc2[nH]c3ccccc3c21",
"c1ccc(-n2c3ccccc3c3c4[nH]c5ccccc5c4ccc32)cc1"
]
} | 267 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "267",
"role": "assistant"
}
] |
360,328 | {
"selfies": [
"[C][S][Branch1][C][C][=O]",
"[Cl]",
"[Cl][C][C][=C][C][=C][N][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=C][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][O][=C][C][Ring2][Ring1][Branch2][=C][Ring1][#Branch1][Ring1][#C]",
"[K+1]",
"[K+1]",
"[O][=C][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][#C][=C][Ring1][=C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"CS(C)=O",
"Cl",
"ClCc1cccnc1",
"O=C([O-])[O-]",
"O=c1c(Cc2cccnc2)cn2c3ccc(Br)cc3c3cc(O)cc1c32",
"[K+]",
"[K+]",
"O=c1c(Cc2cccnc2)cn2c3ccc(Br)cc3c3cc(OCc4cccnc4)cc1c32"
]
} | 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": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "678",
"role": "assistant"
}
] |
360,329 | {
"selfies": [
"[B]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=C][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][=C][Ring1][#C]",
"[C][S][C]",
"[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=C][C][=C][C][=C][Branch1][Ring2][C][C][N][C][=C][Ring1][=Branch2][C][=C][Ring1][#C]"
],
"smiles": [
"B",
"C1CCOC1",
"CC(C)S(=O)(=O)NC1CCCC1c1ccc(-c2ccc(CC#N)cc2)cc1",
"CSC",
"CC(C)S(=O)(=O)NC1CCCC1c1ccc(-c2ccc(CCN)cc2)cc1"
]
} | 246 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "246",
"role": "assistant"
}
] |
360,330 | {
"selfies": [
"[Br][C][=C][C][=C][N][=C][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][S][C][Ring1][N][=C][Ring1][S]",
"[C][C][C][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][C][C][=C][N][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][P][N][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"Brc1ccc2nc(CC3CCNCC3)sc2c1",
"CCCc1cnc(Cl)nc1",
"CN(C)C=O",
"O",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"CCCc1cnc(N2CCC(Cc3nc4ccc(Br)cc4s3)CC2)nc1"
]
} | 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": "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": "36",
"role": "assistant"
}
] |
360,331 | {
"selfies": [
"[C][Si][Branch1][C][C][Branch1][C][C][C][C][O][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][C]",
"[C][C][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=Ring1][#Branch2]",
"[C][C][C][=C][Branch1][C][C][N][Branch2][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][O][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][=N][C][=N][C][=C][Ring1][P][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][=Branch2][N][=Ring2][Ring2][Ring1]"
],
"smiles": [
"C[Si](C)(C)CCOCn1cc(C(=O)c2ccnc(N)c2)c2cncnc21",
"Cc1cc(C)n(CC(=O)O)n1",
"Cc1cc(C)n(CC(=O)Nc2cc(C(=O)c3cn(COCC[Si](C)(C)C)c4ncncc34)ccn2)n1"
]
} | 368 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "368",
"role": "assistant"
}
] |
360,332 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][N][=C][C][=C][Branch1][C][O][C][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring1][P]",
"[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][F]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]",
"[Cs+1]",
"[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][N][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][C][=C][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N]"
],
"smiles": [
"CN(C)C=O",
"COc1ccc(Cn2ncc3c(O)ccnc32)cc1",
"Cc1cc([N+](=O)[O-])c(Cl)cc1F",
"O=C([O-])[O-]",
"[Cs+]",
"[Cs+]",
"COc1ccc(Cn2ncc3c(Oc4cc(Cl)c([N+](=O)[O-])cc4C)ccnc32)cc1"
]
} | 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 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": "564",
"role": "assistant"
}
] |
360,333 | {
"selfies": [
"[C][C][#N]",
"[C][C][Branch1][C][C][C][O][Ring1][Ring2]",
"[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O]",
"[O]",
"[O][=C][Branch1][C][O-1][O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[Na+1]",
"[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][Branch1][C][C][Branch1][C][C][O]"
],
"smiles": [
"CC#N",
"CC1(C)CO1",
"Cc1cc([N+](=O)[O-])ccc1O",
"O",
"O=C([O-])O",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"[Na+]",
"Cc1cc([N+](=O)[O-])ccc1OCC(C)(C)O"
]
} | 277 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "277",
"role": "assistant"
}
] |
360,334 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][Branch1][#C][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][C][Branch1][Ring1][O][C][=C][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][C]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][C][=C][Branch1][#C][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][N][=C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][=Ring2][Ring1][#Branch1]"
],
"smiles": [
"C1COCCO1",
"CCOC(=O)c1c(C)nn2c(OCc3c(F)cccc3F)cc(OC)cc12",
"[Na+]",
"[OH-]",
"COc1cc(OCc2c(F)cccc2F)n2nc(C)c(C(=O)O)c2c1"
]
} | 171 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "171",
"role": "assistant"
}
] |
360,335 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][C][=C][Ring1][P][Br]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl]",
"[I-1]",
"[Li+1]",
"[C][C][Branch2][Ring1][P][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][C][=C][Ring1][P][Br][C][=Branch1][C][=O][O]"
],
"smiles": [
"CCOC(=O)C(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br",
"CN(C)C=O",
"Cl",
"[I-]",
"[Li+]",
"CC(Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br)C(=O)O"
]
} | 7 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "7",
"role": "assistant"
}
] |
360,336 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1]",
"[C][O]",
"[O][=C][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1]",
"[Pd]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][C][Ring1][S]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCNCC1",
"CO",
"O=C(O)CC1CCC(=O)CC1",
"[Pd]",
"CC(C)(C)OC(=O)N1CCN(C2CCC(CC(=O)O)CC2)CC1"
]
} | 187 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "187",
"role": "assistant"
}
] |
360,337 | {
"selfies": [
"[C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][C][=O][=C][Ring1][=Branch2][O]",
"[O][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][NH1][Ring1][N]",
"[C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=Branch1][C][=O][NH1][C][=N][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][O]"
],
"smiles": [
"Cc1cc(Cl)cc(C=O)c1O",
"O=c1cc(N2CCNCC2)nc[nH]1",
"Cc1cc(Cl)cc(CN2CCN(c3cc(=O)[nH]cn3)CC2)c1O"
]
} | 567 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "567",
"role": "assistant"
}
] |
360,338 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][F][C][C][Ring2][Ring1][#C]",
"[C][O]",
"[Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C]"
],
"smiles": [
"C1COCCO1",
"CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)cc2F)CC1",
"CO",
"Cl",
"ClCCl",
"O=C(Nc1ccc(N2CCNCC2)c(F)c1)N1CCN(C(=O)c2cccc(F)c2)CC1"
]
} | 575 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "575",
"role": "assistant"
}
] |
360,339 | {
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C]",
"[Pd]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][=N]"
],
"smiles": [
"CO",
"COC(=O)c1ccc(C2CCCCC2)c([N+](=O)[O-])c1",
"[Pd]",
"COC(=O)c1ccc(C2CCCCC2)c(N)c1"
]
} | 481 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "481",
"role": "assistant"
}
] |
360,340 | {
"selfies": [
"[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][NH1][Ring1][N][=C][C][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2]",
"[C][C][Branch1][C][C][O]",
"[C][C][O][C][=Branch1][C][=O][N][=N][C][=Branch1][C][=O][O][C][C]",
"[Cl][C][Cl]",
"[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][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=C][N][=C][Branch2][Ring1][#Branch2][C][=C][C][=N][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][=C][Ring1][#C][NH1][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CC(C)N1CCN(c2cc(-c3ncc(-c4cccc(O)c4)[nH]3)ccn2)CC1",
"CC(C)O",
"CCOC(=O)N=NC(=O)OCC",
"ClCCl",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CC(C)Oc1cccc(-c2cnc(-c3ccnc(N4CCN(C(C)C)CC4)c3)[nH]2)c1"
]
} | 846 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "846",
"role": "assistant"
}
] |
360,341 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C]",
"[C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][C][O][C][C][Ring1][Branch2]"
],
"smiles": [
"C1CCOC1",
"COC(=O)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1",
"COC(=O)C1(C)CCC(O)CC1"
]
} | 708 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "708",
"role": "assistant"
}
] |
360,342 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=C][C][=Branch1][C][=O][Cl]",
"[Cl]",
"[O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]",
"[C][=C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][N][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2]"
],
"smiles": [
"C1CCOC1",
"C=CC(=O)Cl",
"Cl",
"O=C(Nc1nc2ccccc2n1C1CCNCC1)c1cccnc1",
"C=CC(=O)N1CCC(n2c(NC(=O)c3cccnc3)nc3ccccc32)CC1"
]
} | 135 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "135",
"role": "assistant"
}
] |
360,343 | {
"selfies": [
"[C][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C]",
"[O][=C][Branch1][#C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]",
"[Br][C][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C]"
],
"smiles": [
"Cc1ccc(-c2nc3ccccc3o2)cc1",
"O=C(OOC(=O)c1ccccc1)c1ccccc1",
"O=C1CCC(=O)N1Br",
"BrCc1ccc(-c2nc3ccccc3o2)cc1"
]
} | 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": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "29",
"role": "assistant"
}
] |
360,344 | {
"selfies": [
"[Br][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][O][C][=C][C][C][C][Branch2][Ring1][Branch2][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][#C][C][O][C][Ring2][Ring1][C][=C][C][Ring2][Ring1][=Branch1][=O]",
"[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][O]",
"[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"BrCc1ccccc1",
"COC1=CC23CC(CC(c4ccc5c(c4)OCO5)C2C)OC3=CC1=O",
"COc1ccc(C=O)cc1O",
"COc1ccc(C=O)cc1OCc1ccccc1"
]
} | 127 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "127",
"role": "assistant"
}
] |
360,345 | {
"selfies": [
"[C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[Cl][C][Cl]",
"[N][#C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]",
"[C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]"
],
"smiles": [
"C(=NC1CCCCC1)=NC1CCCCC1",
"CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O",
"CN(C)c1ccncc1",
"ClC(Cl)Cl",
"ClCCl",
"N#CC(O)c1cccc(Oc2ccccc2)c1",
"CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)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": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "17",
"role": "assistant"
}
] |
360,346 | {
"selfies": [
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][=C][Ring1][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CCO",
"CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2C(C)(C)C",
"[Na+]",
"[OH-]",
"COc1ccc(-c2cc(C(=O)O)c3c(C)nn(C(C)(C)C)c3n2)cc1"
]
} | 171 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the 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": "171",
"role": "assistant"
}
] |
360,347 | {
"selfies": [
"[C][O]",
"[O][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][F]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][O]",
"[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][F]"
],
"smiles": [
"CO",
"O=C(O)c1c(O)cccc1F",
"O=S(=O)(O)O",
"COC(=O)c1c(O)cccc1F"
]
} | 33 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "33",
"role": "assistant"
}
] |
360,348 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][=N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N]",
"[Cl]",
"[C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][=N][C][C][C][N][C][C][Ring1][=Branch1]"
],
"smiles": [
"C1COCCO1",
"CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C(=O)OC(C)(C)C)CC1",
"Cl",
"CC1c2cccc(C(N)=O)c2C(=O)N1C1CCNCC1"
]
} | 575 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "575",
"role": "assistant"
}
] |
360,349 | {
"selfies": [
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]",
"[O][=C][Branch1][C][O][C][C][=C][N][=C][Branch1][C][S][S][Ring1][=Branch1]",
"[O][=C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1]",
"[Al+3]",
"[Cl-1]",
"[Cl-1]",
"[Cl-1]",
"[C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][O][C]"
],
"smiles": [
"COc1ccccc1OC",
"O=C(O)Cc1cnc(S)s1",
"O=C1CCC(=O)O1",
"[Al+3]",
"[Cl-]",
"[Cl-]",
"[Cl-]",
"COc1ccc(C(=O)CCC(=O)O)cc1OC"
]
} | 345 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "345",
"role": "assistant"
}
] |
360,350 | {
"selfies": [
"[Br][B][Branch1][C][Br][Br]",
"[C][C][C][=C][Branch1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][F][C][=N][C][Branch1][C][N][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]",
"[Cl][C][Cl]",
"[C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F][C][=N][C][Branch1][C][N][=C][Ring1][#C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]"
],
"smiles": [
"BrB(Br)Br",
"CCc1c(-c2ccc(OC)cc2F)cnc(N)c1-c1ccc(O)cc1",
"ClCCl",
"CCc1c(-c2ccc(O)cc2F)cnc(N)c1-c1ccc(O)cc1"
]
} | 48 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "48",
"role": "assistant"
}
] |
360,351 | {
"selfies": [
"[O][=C][Branch2][Ring1][Ring1][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][Branch1]"
],
"smiles": [
"C1CCOC1",
"CCN(C(C)C)C(C)C",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"F[P-](F)(F)(F)(F)F",
"O=C(O)CCn1ccc2cc(Cl)cnc21",
"O=S(=O)(Nc1nccs1)c1ccc(C2CCNCC2)cc1",
"O=C(CCn1ccc2cc(Cl)cnc21)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)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>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "146",
"role": "assistant"
}
] |
360,352 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]",
"[Cl][C][=C][N][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1]",
"[O]",
"[H-1]",
"[Na+1]",
"[C][C][Branch1][=N][O][C][=C][N][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]"
],
"smiles": [
"C1COCCO1",
"CC(O)c1cccc(F)c1",
"Clc1cncc(Cl)n1",
"O",
"[H-]",
"[Na+]",
"CC(Oc1cncc(Cl)n1)c1cccc(F)c1"
]
} | 209 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "209",
"role": "assistant"
}
] |
360,353 | {
"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][Branch1][C][Cl][C][Branch2][Ring1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][Cl][=C][Ring2][Ring1][C][F]",
"[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]",
"[N][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][Ring1][C][Br][=C][Ring1][=Branch2][F][=C][Ring2][Ring1][C][Cl]"
],
"smiles": [
"CC(C)(C#N)N=NC(C)(C)C#N",
"Cc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2Cl)c1F",
"ClC(Cl)(Cl)Cl",
"O=C1CCC(=O)N1Br",
"N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CBr)c2F)c1Cl"
]
} | 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": "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": "29",
"role": "assistant"
}
] |
360,354 | {
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][S][C][=C][Ring1][#Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl]",
"[K+1]",
"[K+1]",
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CC(=O)Nc1ccc(S)cc1",
"CN(C)C=O",
"O",
"O=C([O-])[O-]",
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"[K+]",
"[K+]",
"CC(=O)Nc1ccc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1"
]
} | 233 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "233",
"role": "assistant"
}
] |
360,355 | {
"selfies": [
"[C][C][O]",
"[C][C][O]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][=C][=S]",
"[C][C][=C][N][Branch1][C][C][C][Branch1][=Branch1][C][S][C][C][N][=N][Ring1][O]",
"[C][N][C][=Branch1][C][=S][N][C][C][S][C][C][=N][C][Branch1][C][C][=C][N][Ring1][=Branch1][C]"
],
"smiles": [
"CCO",
"CCO",
"CCOC(C)=O",
"CN=C=S",
"Cc1cn(C)c(CSCCN)n1",
"CNC(=S)NCCSCc1nc(C)cn1C"
]
} | 79 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "79",
"role": "assistant"
}
] |
360,356 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O]",
"[Li][C][C][C][C]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C]"
],
"smiles": [
"C1CCOC1",
"Cc1ccccc1Br",
"Cc1ccccc1C=O",
"[Li]CCCC",
"Cc1ccccc1C(O)c1ccccc1C"
]
} | 379 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "379",
"role": "assistant"
}
] |
360,357 | {
"selfies": [
"[C][#C][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[O]",
"[O][N][=C][Branch1][C][Cl][C][C][=C][C][=C][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][C][=C][Ring1][=N]",
"[N][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][C][=C][Ring1][=N][=N][O][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][=Branch2]"
],
"smiles": [
"C#Cc1ccc(N)nc1",
"C1CCOC1",
"CCN(CC)CC",
"O",
"ON=C(Cl)Cc1ccc(Cc2ccc(Cl)o2)cc1",
"Nc1ccc(-c2cc(Cc3ccc(Cc4ccc(Cl)o4)cc3)no2)cn1"
]
} | 976 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "976",
"role": "assistant"
}
] |
360,358 | {
"selfies": [
"[C][N][C][C][N][C][C][Ring1][=Branch1]",
"[O][=C][NH1][C][Branch1][C][Cl][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][N][Ring1][#Branch1]",
"[C][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][C][C][Ring2][Ring1][C]"
],
"smiles": [
"CN1CCNCC1",
"O=c1[nH]c(Cl)cc2c(F)cccc12",
"CN1CCN(c2cc3c(F)cccc3c(=O)[nH]2)CC1"
]
} | 220 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "220",
"role": "assistant"
}
] |
360,359 | {
"selfies": [
"[C][N][C][C][O][C]",
"[N][C][=N][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][S][=C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"CNCCOC",
"Nc1ncc(-c2cccc(C(=O)O)c2)cc1C(=O)Nc1ccncc1",
"COCCN(C)C(=O)c1cccc(-c2cnc(N)c(C(=O)Nc3ccncc3)c2)c1"
]
} | 44 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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>",
"role": "user"
},
{
"content": "44",
"role": "assistant"
}
] |
360,360 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][P][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]",
"[O]",
"[O]",
"[O]",
"[O]",
"[O]",
"[O]",
"[O]",
"[O]",
"[O]",
"[O]",
"[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[Na+1]",
"[Na+1]",
"[O][C][C][=C][N][Branch2][Ring1][P][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O=S(=O)([O-])[O-]",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"[Na+]",
"[Na+]",
"OCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1"
]
} | 471 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "471",
"role": "assistant"
}
] |
360,361 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][Ring2][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Ring2]",
"[CH0]",
"[Pd]",
"[C][O][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][O][=C][Ring2][Ring1][=N]"
],
"smiles": [
"CCOC(C)=O",
"COCOc1ccc(C(=O)c2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)c(OCc2ccccc2)c1",
"[C]",
"[Pd]",
"COCOc1ccc(C(=O)c2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)c(O)c1"
]
} | 23 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the 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": "23",
"role": "assistant"
}
] |
360,362 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][S][Branch1][C][C][=O]",
"[Cl]",
"[N][#C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][Cl]",
"[O]",
"[O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[H-1]",
"[Na+1]",
"[N][#C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCOC(C)=O",
"CS(C)=O",
"Cl",
"N#Cc1cc(C(=O)O)ccc1Cl",
"O",
"Oc1ccc(F)cc1",
"[H-]",
"[Na+]",
"N#Cc1cc(C(=O)O)ccc1Oc1ccc(F)cc1"
]
} | 299 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "299",
"role": "assistant"
}
] |
360,363 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[O][=C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][C][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"C1CCOC1",
"CC(C)(N)Cc1ccccc1",
"CCN(CC)CC",
"O=C(OC(=O)C(F)(F)F)C(F)(F)F",
"O=C([O-])O",
"[Na+]",
"CC(C)(Cc1ccccc1)NC(=O)C(F)(F)F"
]
} | 316 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "316",
"role": "assistant"
}
] |
360,364 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=C][C][N][=C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1]",
"[O]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch2][Ring1][=C][C][N][=C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1",
"O",
"O",
"[Li+]",
"[OH-]",
"O=C(O)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1"
]
} | 88 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "88",
"role": "assistant"
}
] |
360,365 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[N][#C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]",
"[O][B][Branch1][C][O][C][C][C][C][C][Br]",
"[H-1]",
"[Na+1]",
"[N][#C][C][=C][C][=C][C][Branch1][S][C][=C][N][Ring1][Branch1][C][C][C][C][C][B][Branch1][C][O][O][=C][Ring1][P]"
],
"smiles": [
"CN(C)C=O",
"N#Cc1ccc2[nH]ccc2c1",
"OB(O)CCCCCBr",
"[H-]",
"[Na+]",
"N#Cc1ccc2c(ccn2CCCCCB(O)O)c1"
]
} | 470 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "470",
"role": "assistant"
}
] |
360,366 | {
"selfies": [
"[O]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[Br][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"O",
"O=C1CCC(=O)N1Br",
"c1ccc(N(c2ccccc2)c2ccccc2)cc1",
"Brc1ccc(N(c2ccccc2)c2ccccc2)cc1"
]
} | 4 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "4",
"role": "assistant"
}
] |
360,367 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][Branch1][#C][O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N+1][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl]",
"[F][B-1][Branch1][C][F][Branch1][C][F][F]",
"[O][=C][Branch1][C][O][C][=C][C][Branch2][Ring2][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][C][=N][Ring2][Ring1][=Branch2]",
"[C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][C][C][Ring1][Branch2]",
"[O][=C][Branch2][Ring2][=C][C][=C][C][Branch2][Ring2][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][C][=N][Ring2][Ring1][=Branch2][N][C][C][C][N][=C][S][C][=Ring1][Branch1][C][C][Ring1][#Branch2]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CN(C)C(On1nnc2ccccc21)=[N+](C)C",
"CN(C)C=O",
"Cl",
"F[B-](F)(F)F",
"O=C(O)c1cc(Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)ncn1",
"c1nc2c(s1)CCNCC2",
"O=C(c1cc(Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)ncn1)N1CCc2ncsc2CC1"
]
} | 605 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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>",
"role": "user"
},
{
"content": "605",
"role": "assistant"
}
] |
360,368 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][=N][C][=N][C][Branch1][P][N][C][Branch1][C][Cl][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring1][S]",
"[N][C][=C][C][=C][C][Branch1][=Branch2][C][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][N]",
"[Cl][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][N][=N][Ring2][Ring1][Ring1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CN(C)C=O",
"Clc1ncnc(-n2c(Cl)nc3ccccc32)n1",
"Nc1cccc(Cc2nnn[nH]2)c1",
"Clc1nc2ccccc2n1-c1ncnc(Nc2cccc(Cc3nnn[nH]3)c2)n1"
]
} | 592 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "592",
"role": "assistant"
}
] |
360,369 | {
"selfies": [
"[C][O]",
"[Cl][C][Cl]",
"[O][=C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][F]",
"[BH4-1]",
"[Na+1]",
"[O][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][F]"
],
"smiles": [
"CO",
"ClCCl",
"O=Cc1ccc(OCc2ccccc2)cc1F",
"[BH4-]",
"[Na+]",
"OCc1ccc(OCc2ccccc2)cc1F"
]
} | 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": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "356",
"role": "assistant"
}
] |
360,370 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]",
"[O][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]",
"[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2]"
],
"smiles": [
"CC(=O)Oc1ccccc1C(=O)O",
"CCN(CC)CC",
"CN(C)C=O",
"ClCCl",
"O=C(Cl)C(=O)Cl",
"O=Cc1cccc(O)c1",
"CC(=O)Oc1ccccc1C(=O)Oc1cccc(C=O)c1"
]
} | 355 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "355",
"role": "assistant"
}
] |
360,371 | {
"selfies": [
"[C][O]",
"[C][O-1]",
"[F][C][=C][C][Branch1][C][F][=C][Branch2][Branch1][Branch2][C][O][C][C][C][C][Branch2][Ring1][#C][S][C][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][Ring2][Ring1][=Branch2][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=C][Ring2][Ring2][#Branch2][F]",
"[Na+1]",
"[C][O][C][=N][C][=C][C][Branch2][Branch1][N][N][C][C][Branch2][Ring1][#C][S][C][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][C][Ring2][Ring1][=Branch2][C][O][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=N][Ring2][Ring2][O]"
],
"smiles": [
"CO",
"C[O-]",
"Fc1cc(F)c(COCC2CC(SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2c2ccnc(Cl)n2)cc1F",
"[Na+]",
"COc1nccc(N2CC(SC(c3ccccc3)(c3ccccc3)c3ccccc3)CC2COCc2cc(F)c(F)cc2F)n1"
]
} | 37 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "37",
"role": "assistant"
}
] |
360,372 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][C][C][O][C][=N][C][Branch1][C][N][=C][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][N][C][C][C][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1]",
"[C][N][C][C][C][C][Ring1][Branch1][=O]",
"[O]",
"[O][=C][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]",
"[Na+1]",
"[C][C][C][C][O][C][=N][C][Branch1][C][N][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][N][C][C][C][N][Branch1][Branch1][C][C][C][O][C][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][=C]"
],
"smiles": [
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"CCCCOc1nc(N)c2[nH]c(=O)n(CCCNCCCO)c2n1",
"CN1CCCC1=O",
"O",
"O=Cc1ccc(CC(=O)O)cc1",
"[Na+]",
"CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCO)Cc3ccc(CC(=O)O)cc3)c2n1"
]
} | 567 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "567",
"role": "assistant"
}
] |
360,373 | {
"selfies": [
"[N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N]",
"[O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N]"
],
"smiles": [
"NCCOc1ccccc1",
"O=C(O)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1",
"O=C(NCCOc1ccccc1)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1"
]
} | 334 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "334",
"role": "assistant"
}
] |
360,374 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=C][C][=N][C][Branch2][Ring1][=N][C][S][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][Ring1][O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]",
"[O][=C][Branch1][C][O-1][O]",
"[K+1]",
"[C][O][C][=C][C][=N][C][Branch2][Ring1][S][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CCN(CC)CC",
"COc1ccnc(CSc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1",
"ClCCl",
"O=C(OO)c1cccc(Cl)c1",
"O=C([O-])O",
"[K+]",
"COc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1"
]
} | 595 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "595",
"role": "assistant"
}
] |
360,375 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O]",
"[C][C][O][C][=Branch1][C][=O][N][=N][C][=Branch1][C][=O][O][C][C]",
"[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][C][O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P][C][=C][Ring2][Ring1][=C]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)NCCO",
"CCOC(=O)N=NC(=O)OCC",
"COc1ccc(-n2nc(OC)cc2-c2ccc(O)cc2)cc1",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"COc1ccc(-n2nc(OC)cc2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cc1"
]
} | 550 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "550",
"role": "assistant"
}
] |
360,376 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][Ring1][P]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][C][Branch1][C][C][C][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Ring2][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)c1ccc2c(c1)C(C)(C)CC(c1cc(Cl)ccc1Cl)N2",
"O",
"[Na+]",
"[OH-]",
"CC1(C)CC(c2cc(Cl)ccc2Cl)Nc2ccc(C(=O)O)cc21"
]
} | 247 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the 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": "247",
"role": "assistant"
}
] |
360,377 | {
"selfies": [
"[C][C][=C][C][=C][Branch1][C][N][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring1][N]",
"[O][=C][=N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch2]"
],
"smiles": [
"Cc1cc2c(N)ccc(F)c2cn1",
"O=C=NCc1ccc(C(F)(F)F)cc1",
"Cc1cc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3)ccc(F)c2cn1"
]
} | 888 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "888",
"role": "assistant"
}
] |
360,378 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][S][Branch1][C][C][=O]",
"[C][C][N][=C][Branch1][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][F][=C][Ring1][=Branch2][N][C][=Ring1][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1]",
"[N][C][C][C][O][C][C][Ring1][=Branch1]",
"[O]",
"[C][C][N][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][N][C][=Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCOC(C)=O",
"CS(C)=O",
"Cc1nc(-c2ccc(C#N)c(F)c2)n2c1C(=O)CCC2",
"NC1CCOCC1",
"O",
"Cc1nc(-c2ccc(C#N)c(NC3CCOCC3)c2)n2c1C(=O)CCC2"
]
} | 572 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "572",
"role": "assistant"
}
] |