id int64 0 360k | molecules dict | ground_truth stringclasses 1k values | messages listlengths 3 3 |
|---|---|---|---|
900 | {
"selfies": [
"[Br][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=N][N][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][N][Ring2][Ring1][S][Ring2][Ring1][=N]",
"[H-1]",
"[Na+1]",
"[C][C][=N][N][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring2][#Branch1][Ring2][Ring2][Ring2]"
],
"smiles": [
"BrCc1ccccc1",
"C1CCOC1",
"Cc1nnc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cc4ccccc4[nH]3)nn12",
"[H-]",
"[Na+]",
"Cc1nnc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cc4ccccc4n3Cc3ccccc3)nn12"
]
} | 528 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "528",
"role": "assistant"
}
] |
901 | {
"selfies": [
"[C][C][Branch1][C][C][N]",
"[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][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O][N][Ring1][#C][Ring2][Ring2][Branch2]",
"[Cl][C][Cl]",
"[F][B-1][Branch1][C][F][Branch1][C][F][F]",
"[Cl-1]",
"[NH4+1]",
"[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]"
],
"smiles": [
"CC(C)N",
"CCN(C(C)C)C(C)C",
"CN(C)C(On1nnc2ccccc21)=[N+](C)C",
"CC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC3C(=O)O)n21",
"ClCCl",
"F[B-](F)(F)F",
"[Cl-]",
"[NH4+]",
"CC(C)NC(=O)C1CCN1S(=O)(=O)c1cnc2n1C(C)(Cc1ccc(-c3cncnc3)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1"
]
} | 216 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "216",
"role": "assistant"
}
] |
902 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O]",
"[C][N][N][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][Branch2][C][O][C][C][C][C][C][O][Ring1][=Branch1]",
"[CH0]",
"[Pd]",
"[C][N][N][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][O][C][C][C][C][C][O][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CCO",
"Cn1nc([N+](=O)[O-])cc1COC1CCCCO1",
"[C]",
"[Pd]",
"Cn1nc(N)cc1COC1CCCCO1"
]
} | 684 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "684",
"role": "assistant"
}
] |
903 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][N][=C][=N]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][C][C][Branch1][C][O][C][O]",
"[C][O][C][=C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P]",
"[Cl]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][O][C][=C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][O][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCN=C=N",
"CCOC(C)=O",
"CNCC(O)CO",
"COc1cc(C2=CCCCC2)c(Cl)cc1C(=O)N1Cc2ccc(C(=O)O)n2Cc2ccccc21",
"Cl",
"On1nnc2ccccc21",
"COc1cc(C2=CCCCC2)c(Cl)cc1C(=O)N1Cc2ccc(C(=O)N(C)CC(O)CO)n2Cc2ccccc21"
]
} | 605 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "605",
"role": "assistant"
}
] |
904 | {
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Cl]",
"[O][=S][Branch1][C][Cl][Cl]",
"[C][C][C][C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][=C][Ring1][=Branch2][Cl]"
],
"smiles": [
"CCCCCCCCCCCCOc1ccc(C(=O)O)cc1Cl",
"O=S(Cl)Cl",
"CCCCCCCCCCCCOc1ccc(C(=O)Cl)cc1Cl"
]
} | 3 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "3",
"role": "assistant"
}
] |
905 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br]",
"[C][N][Branch1][C][C][C][=O]",
"[Li][C][C][C][C]",
"[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=O]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)C(=O)Nc1c(F)cccc1Br",
"CN(C)C=O",
"[Li]CCCC",
"CC(C)(C)C(=O)Nc1c(F)cccc1C=O"
]
} | 638 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "638",
"role": "assistant"
}
] |
906 | {
"selfies": [
"[Cl][C][Cl]",
"[F][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][Branch1][C][I][=N][N][Ring1][Branch2][C][C][C][C][C][O][Ring1][=Branch1][=C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][Ring1][O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]",
"[O-1][N+1][=C][C][C][Branch1][C][I][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][=Branch1][C][=Ring1][N][C][=C][Ring1][S][C][=C][C][Branch1][C][F][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"ClCCl",
"Fc1cc(-c2cc3c(cn2)c(I)nn3C2CCCCO2)c(CC(F)(F)F)cc1OCc1ccccc1",
"O=C(OO)c1cccc(Cl)c1",
"[O-][n+]1cc2c(I)nn(C3CCCCO3)c2cc1-c1cc(F)c(OCc2ccccc2)cc1CC(F)(F)F"
]
} | 262 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "262",
"role": "assistant"
}
] |
907 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[N][C][=C][C][=C][Branch2][Ring2][#C][N][C][C][N][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]",
"[O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Ring2][#C][N][C][C][N][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]"
],
"smiles": [
"C1COCCO1",
"Nc1ccc(N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1",
"O=C(Nc1ccncc1)Oc1ccccc1",
"O=C(Nc1ccncc1)Nc1ccc(N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1"
]
} | 948 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "948",
"role": "assistant"
}
] |
908 | {
"selfies": [
"[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][Branch1][N][C][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][O][O][Ring2][Ring1][Ring1]",
"[N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]",
"[I-1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][#C][N][C][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][O]"
],
"smiles": [
"CCCC[N+](CCCC)(CCCC)CCCC",
"CO",
"COC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(NCCCl)cc(Cl)c1O2",
"NCCc1ccccn1",
"[I-]",
"COC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(NCCNCCc3ccccn3)cc(Cl)c1O2"
]
} | 279 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "279",
"role": "assistant"
}
] |
909 | {
"selfies": [
"[Br][C][C][=C][S][C][=Ring1][Branch1][Br]",
"[C][C][C][C][C][C]",
"[C][C][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Ring1][=Branch2]",
"[C][O][C][=C][C][=C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][Br][C][=C][Ring1][N]"
],
"smiles": [
"Brc1ccsc1Br",
"CCCCCC",
"CCCCCC",
"CCOC(C)=O",
"COc1ccc(B(O)O)cc1",
"COc1ccc(-c2sccc2Br)cc1"
]
} | 864 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "864",
"role": "assistant"
}
] |
910 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=C][C][N][=C][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]",
"[Pd]",
"[C][C][=C][C][N][=C][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][N]"
],
"smiles": [
"C1CCOC1",
"Cc1cc2nc[nH]c2cc1[N+](=O)[O-]",
"[Pd]",
"Cc1cc2nc[nH]c2cc1N"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
911 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][S][C][=C][N][=C][Branch1][C][N][S][Ring1][=Branch1]",
"[C][O][C][C][Branch1][C][C][O][C][=C][C][Branch1][#Branch2][O][C][C][C][=C][S][C][=Ring1][Branch1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][S]",
"[C][C][O][C][=Branch1][C][=O][C][S][C][=C][N][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][O][C][C][C][=C][S][C][=Ring1][Branch1][=C][C][Branch1][=Branch2][O][C][Branch1][C][C][C][O][C][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][O]"
],
"smiles": [
"CCOC(=O)CSc1cnc(N)s1",
"COCC(C)Oc1cc(OCc2ccsc2)cc(C(=O)O)c1",
"CCOC(=O)CSc1cnc(NC(=O)c2cc(OCc3ccsc3)cc(OC(C)COC)c2)s1"
]
} | 918 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "918",
"role": "assistant"
}
] |
912 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring2][Ring2]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][Ring1][C][O][=N][C][Branch2][Ring1][=C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"CCN(CC)CC",
"CN(C)c1ccncc1",
"COC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1",
"CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CO)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1"
]
} | 546 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "546",
"role": "assistant"
}
] |
913 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][I]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][C][N][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F]",
"[C][C][N][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][P]"
],
"smiles": [
"C1CCOC1",
"CCI",
"CCN(C(C)C)C(C)C",
"COC(=O)C1CNCC1c1ccc(F)cc1F",
"CCN1CC(C(=O)OC)C(c2ccc(F)cc2F)C1"
]
} | 184 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "184",
"role": "assistant"
}
] |
914 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1]",
"[O]",
"[O][=C][O]",
"[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2]"
],
"smiles": [
"CCOC(=O)CC1(C)CCC2(CC1)OCCO2",
"O",
"O=CO",
"CCOC(=O)CC1(C)CCC(=O)CC1"
]
} | 251 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "251",
"role": "assistant"
}
] |
915 | {
"selfies": [
"[C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][O][O][C]",
"[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]",
"[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=O][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C]"
],
"smiles": [
"CC(=O)c1cc(F)ccc1O",
"CN(C)c1ccncc1",
"COc1cc2nccc(Cl)c2cc1OC",
"Clc1ccccc1Cl",
"COc1cc2nccc(Oc3ccc(F)cc3C(C)=O)c2cc1OC"
]
} | 351 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "351",
"role": "assistant"
}
] |
916 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[O]",
"[O]",
"[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Li][O]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"O",
"O",
"O=C([O-])c1ccccc1",
"[Li]O",
"O=C(O)c1ccccc1"
]
} | 151 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "151",
"role": "assistant"
}
] |
917 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][F][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2]",
"[Cl]",
"[Cl][C][Cl]",
"[O]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][F][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)Cn1c(=O)n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc21",
"Cl",
"ClCCl",
"O",
"O",
"[Li+]",
"[OH-]",
"O=C(O)Cn1c(=O)n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc21"
]
} | 278 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "278",
"role": "assistant"
}
] |
918 | {
"selfies": [
"[C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1]",
"[C][O][C][Branch1][C][C][Branch1][C][C][C]",
"[O][=P][Branch1][C][O-1][Branch1][C][O-1][O-1]",
"[Cl-1]",
"[Na+1]",
"[Na+1]",
"[Na+1]",
"[Na+1]",
"[Na+1]",
"[OH1-1]",
"[C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][N][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"C=CCOC(=O)c1ccc(SCC(NC(=O)OC(C)(C)C)C(=O)OC)c(N)c1",
"COC(C)(C)C",
"O=P([O-])([O-])[O-]",
"[Cl-]",
"[Na+]",
"[Na+]",
"[Na+]",
"[Na+]",
"[Na+]",
"[OH-]",
"C=CCOC(=O)c1ccc(SCC(NC(=O)OC(C)(C)C)C(=O)O)c(N)c1"
]
} | 88 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "88",
"role": "assistant"
}
] |
919 | {
"selfies": [
"[C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]",
"[C][C][O][C][C]",
"[O]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[K+1]",
"[Li+1]",
"[OH1-1]",
"[C][C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2]"
],
"smiles": [
"CCCc1ccc(C(=O)O)cc1",
"CCOCC",
"O",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[K+]",
"[Li+]",
"[OH-]",
"CCCc1ccc(CO)cc1"
]
} | 72 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "72",
"role": "assistant"
}
] |
920 | {
"selfies": [
"[C][O]",
"[N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][Branch2][Ring1][=N][C][C][C][C][Branch2][Ring1][Ring1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=N][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1]",
"[H][H]",
"[Pd]",
"[N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][Branch1][=C][C][C][C][C][Branch1][Branch1][C][N][Ring1][=Branch1][C][Ring1][#Branch1][=N][C][Ring1][S][=Ring1][N]"
],
"smiles": [
"CO",
"NC(=O)c1cccc2[nH]c(C34CCC(CN3C(=O)OCc3ccccc3)C4)nc12",
"[H][H]",
"[Pd]",
"NC(=O)c1cccc2[nH]c(C34CCC(CN3)C4)nc12"
]
} | 428 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "428",
"role": "assistant"
}
] |
921 | {
"selfies": [
"[C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][N][C][#N]",
"[Cl]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][Branch1][C][Cl][C][Branch1][C][Br][C][Br]",
"[Na+1]",
"[OH1-1]",
"[C][C][Branch1][C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][Branch1][C][Br][C][Br]"
],
"smiles": [
"CC(C)C(C)(N)C#N",
"Cl",
"ClCCl",
"O",
"O=C(Cl)C(Br)CBr",
"[Na+]",
"[OH-]",
"CC(C)C(C)(C#N)NC(=O)C(Br)CBr"
]
} | 45 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "45",
"role": "assistant"
}
] |
922 | {
"selfies": [
"[C][C][Branch1][C][C][C][C][C][Branch2][Branch2][C][C][N][C][C][N][Branch2][#Branch1][Branch1][C][=C][C][=C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch2][C][Branch1][#C][O][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring2][=C][C][C][Ring2][Branch1][Ring2][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][=Branch1][Ring1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][Branch1][C][C][C][C][C][Branch2][=Branch1][P][C][N][C][C][N][Branch2][=Branch1][Ring2][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][C][N][C][C][C][Ring1][Ring1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C][Branch1][#C][O][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring2][#Branch1][C][C][Ring2][Ring2][=N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Branch1][N]"
],
"smiles": [
"CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN(C(=O)OC(C)(C)C)C5CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1",
"ClCCl",
"O=C(O)C(F)(F)F",
"CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCNC5CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1"
]
} | 575 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "575",
"role": "assistant"
}
] |
923 | {
"selfies": [
"[C][C][=Branch1][C][=O][Cl]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][N][Ring1][#Branch1]",
"[Cl][C][Cl]",
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N]"
],
"smiles": [
"CC(=O)Cl",
"CCN(CC)CC",
"Cc1cc(=O)oc2cc(N)ccc12",
"ClCCl",
"CC(=O)Nc1ccc2c(C)cc(=O)oc2c1"
]
} | 9 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "9",
"role": "assistant"
}
] |
924 | {
"selfies": [
"[C][C][=C][C][=C][Branch2][Ring2][Ring1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2]",
"[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][=C][Ring1][N]",
"[C][C][=C][C][=C][Branch2][Branch1][Branch2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring2]"
],
"smiles": [
"Cc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1",
"Clc1ccc(Cl)c(CNC2CC2)c1",
"Cc1ccc(N(CC(=O)N(Cc2cc(Cl)ccc2Cl)C2CC2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1"
]
} | 633 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "633",
"role": "assistant"
}
] |
925 | {
"selfies": [
"[C][O]",
"[C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N]",
"[Cl]",
"[C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][C][C][Ring1][Branch2][C][Ring1][=Branch1]"
],
"smiles": [
"CO",
"Cc1ncc2c(n1)C1CC2CN(C(=O)OC(C)(C)C)C1",
"Cl",
"Cc1ncc2c(n1)C1CNCC2C1"
]
} | 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 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": "575",
"role": "assistant"
}
] |
926 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O]",
"[C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch2][Ring2][C][N][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#C][C]",
"[Pd]",
"[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring2][C][N][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C][C]"
],
"smiles": [
"CCN(CC)CC",
"CCOC(C)=O",
"CO",
"Cc1nc2ccc(Cl)cc2c(N2CC3(CCOCC3)c3ccc(N4CCOCC4)cc32)c1C",
"[Pd]",
"Cc1nc2ccccc2c(N2CC3(CCOCC3)c3ccc(N4CCOCC4)cc32)c1C"
]
} | 253 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "253",
"role": "assistant"
}
] |
927 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][C][=C][C][Branch1][Ring1][C][O][=C][C][=N][Ring1][Branch2]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[Cl][C][Cl]",
"[C][C][C][=C][C][Branch1][O][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=N][Ring1][N]"
],
"smiles": [
"CCN(CC)CC",
"CCc1cc(CO)ccn1",
"CS(=O)(=O)Cl",
"ClCCl",
"CCc1cc(COS(C)(=O)=O)ccn1"
]
} | 0 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the 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": "0",
"role": "assistant"
}
] |
928 | {
"selfies": [
"[C][C][C][N][C][C][Ring1][=Branch1]",
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch1][C]",
"[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O][Ring1][#C][=C][Ring2][Ring1][Branch1][C]"
],
"smiles": [
"C1CCNCC1",
"CCO",
"CCOC(=O)CNC(=O)c1c[nH]c(C=O)c1C",
"CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2",
"CCOC(=O)CNC(=O)c1c[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)NC)cc32)c1C"
]
} | 440 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "440",
"role": "assistant"
}
] |
929 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1]",
"[C][C][O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2][C][C][Ring1][#C]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCNCC1",
"CCO",
"O=[N+]([O-])c1ccc(Cl)nc1",
"CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)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>>><molecule_2d>",
"role": "user"
},
{
"content": "220",
"role": "assistant"
}
] |
930 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=N][N][Ring1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[I-1]",
"[Li+1]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch1][O][C][C][Branch1][C][N][=O]"
],
"smiles": [
"COC(=O)c1cc2c(OCC(N)=O)c(OC)ccc2n1Cc1ccc(Cl)c(Cl)c1",
"[I-]",
"[Li+]",
"c1ccncc1",
"COc1ccc2c(cc(C(=O)O)n2Cc2ccc(Cl)c(Cl)c2)c1OCC(N)=O"
]
} | 152 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "152",
"role": "assistant"
}
] |
931 | {
"selfies": [
"[C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=S][NH1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][C][Ring1][=C][=O][=N][Ring2][Ring1][#Branch1]",
"[Cl][C][Cl]",
"[N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1]",
"[C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=S][NH1][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=O][=N][Ring2][Ring1][S]"
],
"smiles": [
"C(=NC1CCCCC1)=NC1CCCCC1",
"CN(C)C=O",
"CN(C)c1ccncc1",
"COc1cc(OC)nc(-n2c(=S)[nH]c3cc(C(=O)O)ccc3c2=O)n1",
"ClCCl",
"NCCCN1CCOCC1",
"COc1cc(OC)nc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)n1"
]
} | 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 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": "334",
"role": "assistant"
}
] |
932 | {
"selfies": [
"[C][C][Branch1][C][C][O][B][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Branch1][Branch1][C][C][C]",
"[C][C][O]",
"[C][C][Branch1][C][C][O][B][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][O][C][Ring1][=C][Branch1][C][C][C]"
],
"smiles": [
"CC1(C)OB(c2cc(F)ccc2OCc2ccccc2)OC1(C)C",
"CCO",
"CC1(C)OB(c2cc(F)ccc2O)OC1(C)C"
]
} | 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>",
"role": "user"
},
{
"content": "23",
"role": "assistant"
}
] |
933 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][N][Branch1][Ring1][C][C][C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"CCN(CC)Cc1nc(N)sc1C(=O)NCc1ccccc1",
"CN(C)c1ccncc1",
"O=C(Cl)c1ccccc1",
"CCN(CC)Cc1nc(NC(=O)c2ccccc2)sc1C(=O)NCc1ccccc1"
]
} | 673 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "673",
"role": "assistant"
}
] |
934 | {
"selfies": [
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][=N][C][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N]",
"[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][O][Ring1][O][C][=C][Ring2][Ring1][Ring2]",
"[Cl]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][=C][C][=C][Branch2][=Branch1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][Ring2][Ring1][=Branch1][C][C][O][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch2]"
],
"smiles": [
"CC#N",
"CCN(CC)CC",
"CCN=C=NCCCN(C)C",
"CN(CC1CCC(N)CC1)C1CCN(C(=O)OC(C)(C)C)CC1",
"Cc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCO3)cc1",
"Cl",
"On1nnc2ccccc21",
"Cc1ccc(-c2ccc3c(c2)C=C(C(=O)NC2CCC(CN(C)C4CCN(C(=O)OC(C)(C)C)CC4)CC2)CCO3)cc1"
]
} | 549 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "549",
"role": "assistant"
}
] |
935 | {
"selfies": [
"[Br][C][C][C][Br]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O]",
"[H-1]",
"[Na+1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch1][Branch1][C][C][C][Br][C][=Branch1][C][=O][C][Ring1][O][=C][Ring1][#C]"
],
"smiles": [
"BrCCCBr",
"CN(C)C=O",
"COC(=O)c1ccc2cc[nH]c(=O)c2c1",
"[H-]",
"[Na+]",
"COC(=O)c1ccc2ccn(CCCBr)c(=O)c2c1"
]
} | 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": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "470",
"role": "assistant"
}
] |
936 | {
"selfies": [
"[Cl][C][C][O][C][=N][NH1][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1]",
"[F][C][C][C][N][C][C][Ring1][=Branch1]",
"[F][C][C][C][N][Branch2][Ring2][=C][C][C][O][C][=N][NH1][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][C][Ring2][Ring2][C]"
],
"smiles": [
"ClCCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12",
"FC1CCNCC1",
"FC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1"
]
} | 138 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "138",
"role": "assistant"
}
] |
937 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][C][S][C][Branch1][C][C][Branch1][=N][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][S][C][Ring1][#C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][S][Branch1][C][C][=O]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]",
"[C][C][Branch1][C][C][Branch1][C][C][C][C][S][C][Branch1][C][C][Branch1][=N][C][C][C][C][Branch1][Ring1][C][=O][C][C][Ring1][Branch2][S][C][Ring1][#C]"
],
"smiles": [
"CC(C)(C)C1CSC(C)(C2CCC(CO)CC2)SC1",
"CCN(CC)CC",
"CS(C)=O",
"ClCCl",
"O",
"O=C(Cl)C(=O)Cl",
"CC(C)(C)C1CSC(C)(C2CCC(C=O)CC2)SC1"
]
} | 142 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "142",
"role": "assistant"
}
] |
938 | {
"selfies": [
"[C][C][Branch1][C][C][=O]",
"[C][C][O][C][=Branch1][C][=O][C][Br]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Cl]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]",
"[K+1]",
"[K+1]",
"[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)=O",
"CCOC(=O)CBr",
"CCOC(C)=O",
"Cl",
"O=C([O-])[O-]",
"Oc1cccc(Cl)c1",
"[K+]",
"[K+]",
"CCOC(=O)COc1cccc(Cl)c1"
]
} | 123 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "123",
"role": "assistant"
}
] |
939 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[N][C][=N][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=N][Ring1][Branch2]",
"[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[H-1]",
"[Na+1]",
"[N][C][=N][C][Branch1][C][Cl][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C]"
],
"smiles": [
"C1CCOC1",
"Nc1nc(Cl)cc(Cl)n1",
"OCc1ccccc1",
"[H-]",
"[Na+]",
"Nc1nc(Cl)cc(OCc2ccccc2)n1"
]
} | 653 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "653",
"role": "assistant"
}
] |
940 | {
"selfies": [
"[C][C][Branch1][C][C][O]",
"[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1]",
"[Cl]",
"[Cl]",
"[O][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][Branch2][Branch1][O][N][C][=N][C][=C][C][Branch2][Ring2][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][P][N][=C][C][=C][C][=C][N][Ring2][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][S][=C][Ring2][Ring2][#Branch1]"
],
"smiles": [
"CC(C)O",
"CN(C)CCOc1cccc(N)c1",
"Cl",
"Cl",
"O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)c1",
"CN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c1"
]
} | 808 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "808",
"role": "assistant"
}
] |
941 | {
"selfies": [
"[C][C][=Branch1][Ring1][=C][Br][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[C][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][N][Branch1][C][C][C][C][Ring1][#Branch2]",
"[O][=C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1]",
"[O][=P][Branch1][C][O-1][Branch1][C][O-1][O-1]",
"[Cu][I]",
"[K+1]",
"[K+1]",
"[K+1]",
"[C][C][=Branch2][Ring1][=C][=C][N][C][=C][Branch1][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][N][Branch1][C][C][C][C][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(=CBr)c1cccc(F)c1",
"CN(C)C=O",
"Cc1ccc2[nH]c3c(c2c1)CCN(C)CC3",
"O=C(O)C1CCCN1",
"O=P([O-])([O-])[O-]",
"[Cu]I",
"[K+]",
"[K+]",
"[K+]",
"CC(=Cn1c2c(c3cc(C)ccc31)CCN(C)CC2)c1cccc(F)c1"
]
} | 987 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "987",
"role": "assistant"
}
] |
942 | {
"selfies": [
"[C][C][=Branch1][C][=O][Cl]",
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2]",
"[Cl]",
"[Cl]",
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][S][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=Ring2][Ring1][Branch2][Ring2][Ring1][N]"
],
"smiles": [
"CC(=O)Cl",
"COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCNCC3)c12",
"Cl",
"Cl",
"COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(C(C)=O)CC3)c12"
]
} | 125 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "125",
"role": "assistant"
}
] |
943 | {
"selfies": [
"[C][C][Branch1][C][N][C][N][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][#Branch2][=N][Ring1][#C]",
"[C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][NH1][Ring1][Branch2]",
"[C][C][=N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][#Branch2][=N][Ring1][#C][=C][NH1][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CC(N)Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1",
"Cc1nc(C(=O)O)c[nH]1",
"Cc1nc(C(=O)NC(C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)c[nH]1"
]
} | 697 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "697",
"role": "assistant"
}
] |
944 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=N]",
"[Cl][C][Cl]",
"[O][=S][=Branch1][C][=O][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][N][C][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=N]"
],
"smiles": [
"CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C1(NC(=O)OC(C)(C)C)CCCC1",
"ClCCl",
"O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"c1ccncc1",
"CCOC(=O)C(Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)C1(NC(=O)OC(C)(C)C)CCCC1"
]
} | 731 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "731",
"role": "assistant"
}
] |
945 | {
"selfies": [
"[C][=C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][O]",
"[C][I]",
"[C][=C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][O][C]"
],
"smiles": [
"C=CCc1cc([N+](=O)[O-])cc(OC(F)(F)F)c1O",
"CI",
"C=CCc1cc([N+](=O)[O-])cc(OC(F)(F)F)c1OC"
]
} | 62 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "62",
"role": "assistant"
}
] |
946 | {
"selfies": [
"[C][S][Branch1][C][C][=O]",
"[Cl]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2]",
"[O][=C][Branch1][C][O-1][O]",
"[O][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[K+1]",
"[Na+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]"
],
"smiles": [
"CS(C)=O",
"Cl",
"O=C(O)c1ccc(CCl)cc1",
"O=C([O-])O",
"Oc1ccccc1",
"[K+]",
"[Na+]",
"[OH-]",
"O=C(O)c1ccc(COc2ccccc2)cc1"
]
} | 49 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "49",
"role": "assistant"
}
] |
947 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][=C][C][=C][Ring2][Ring1][Branch1][O][C]",
"[N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][Br][C][Br]",
"[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S][O][C]"
],
"smiles": [
"COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC",
"NCc1ccccc1",
"O=C(Br)CBr",
"COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC"
]
} | 946 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "946",
"role": "assistant"
}
] |
948 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][O]",
"[Cl]",
"[C][N][N][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][C][C][Br]",
"[K+1]",
"[K+1]",
"[C][N][N][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][Branch1][Branch1][O][C][C][O][C][Branch1][C][Br][=C][Ring1][N][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1]"
],
"smiles": [
"CN(C)C=O",
"CO",
"Cl",
"Cn1nc(-c2cc(F)c(O)c(Br)c2)c2cnc(N)nc21",
"O=C([O-])[O-]",
"OCCBr",
"[K+]",
"[K+]",
"Cn1nc(-c2cc(F)c(OCCO)c(Br)c2)c2cnc(N)nc21"
]
} | 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": "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": "75",
"role": "assistant"
}
] |
949 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][C][C][C][=C][C][Branch2][=Branch1][Branch2][C][N][Branch2][Branch1][=C][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=N][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl][N][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1][=C][Branch1][C][Cl][C][=N][Ring2][Ring2][#C]",
"[Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][O][C][C][C][C][=C][C][Branch2][Branch1][=Branch2][C][N][Branch2][Ring2][#C][C][=Branch1][C][=O][C][C][N][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl][N][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1][=C][Branch1][C][Cl][C][=N][Ring2][Ring2][Branch2]"
],
"smiles": [
"CCOC(C)=O",
"COCCCc1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)cn1",
"Cl",
"ClCCl",
"O=C([O-])O",
"[Na+]",
"COCCCc1cc(CN(C(=O)C2CNCCC2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)cn1"
]
} | 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>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "575",
"role": "assistant"
}
] |
950 | {
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][S][Ring1][=Branch2][S][Ring1][#C]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][C][C][N]",
"[Cl][C][Cl]",
"[O]",
"[C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][S][Ring1][#C][S][Ring2][Ring1][Branch1]"
],
"smiles": [
"CC(=O)Nc1nc(C)c(-c2ccc(S(=O)(=O)Cl)s2)s1",
"CCN(C(C)C)C(C)C",
"CN(C)CCCN",
"ClCCl",
"O",
"CC(=O)Nc1nc(C)c(-c2ccc(S(=O)(=O)NCCCN(C)C)s2)s1"
]
} | 600 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "600",
"role": "assistant"
}
] |
951 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][C][Br]",
"[C][N][Branch1][C][C][C][=O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][NH1][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring1][#C]",
"[H-1]",
"[Na+1]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][C]"
],
"smiles": [
"CCOC(=O)CCCBr",
"CN(C)C=O",
"O=[N+]([O-])c1ccc2[nH]cc(-c3cccnc3)c2c1",
"[H-]",
"[Na+]",
"CCOC(=O)CCCn1cc(-c2cccnc2)c2cc([N+](=O)[O-])ccc21"
]
} | 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"
}
] |
952 | {
"selfies": [
"[C][C][C][C][N][C][C][C][C]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][=C][Ring1][O]",
"[C][C][C][C][N][Branch1][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][Cl]"
],
"smiles": [
"CCCCNCCCC",
"ClCCl",
"O=C(O)c1ccc(Cl)c(S(=O)(=O)Cl)c1",
"CCCCN(CCCC)S(=O)(=O)c1cc(C(=O)O)ccc1Cl"
]
} | 99 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "99",
"role": "assistant"
}
] |
953 | {
"selfies": [
"[C][C][C][C][N][C][=Branch1][O][=C][C][Branch1][C][Cl][=N][C][Ring1][#Branch1][=O][N][Ring1][N][C]",
"[N][#C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2]",
"[C][C][C][C][N][C][=Branch2][Ring1][Branch2][=C][C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][C][Ring1][S][=O][N][Ring2][Ring1][Branch1][C]"
],
"smiles": [
"CC1CCn2c(cc(Cl)nc2=O)N1C",
"N#Cc1cccc(CO)c1",
"CC1CCn2c(cc(OCc3cccc(C#N)c3)nc2=O)N1C"
]
} | 653 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "653",
"role": "assistant"
}
] |
954 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Br]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2]",
"[C][C][N][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CCBr",
"CCN(C(C)C)C(C)C",
"Clc1ccccc1-c1ccc(CN2CCNC(Cc3ccccc3)C2)cc1",
"CCN1CCN(Cc2ccc(-c3ccccc3Cl)cc2)CC1Cc1ccccc1"
]
} | 73 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "73",
"role": "assistant"
}
] |
955 | {
"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][C][=C][C][=C][Branch2][Branch1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][C][=C][N][Branch2][Ring1][#Branch2][C][C][C][O][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=N][Ring1][P][N][=N][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring2][Branch1]",
"[O][N][N][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[Cl-1]",
"[NH4+1]",
"[C][C][=C][C][=C][Branch2][Branch1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][C][=C][N][Branch2][Ring1][#Branch2][C][C][C][O][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=N][Ring1][P][N][=N][Ring2][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring2][Branch1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"Cc1ccc(S(=O)(=O)NC(Cc2cn(C3CCOc4cc(CNC5CCCC5)ccc43)nn2)C(=O)O)cc1",
"On1nnc2cccnc21",
"[Cl-]",
"[NH4+]",
"Cc1ccc(S(=O)(=O)NC(Cc2cn(C3CCOc4cc(CNC5CCCC5)ccc43)nn2)C(N)=O)cc1"
]
} | 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": "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": "313",
"role": "assistant"
}
] |
956 | {
"selfies": [
"[C][C][=Branch1][C][=O][Cl]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[Cl][C][Cl]",
"[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2]",
"[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][N][C][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][C][Ring2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(=O)Cl",
"CCN(C(C)C)C(C)C",
"ClCCl",
"FC(F)(F)c1ccccc1-c1ccc(CN2CCNC(Cc3ccccc3)C2)cc1",
"CC(=O)N1CCN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)CC1Cc1ccccc1"
]
} | 125 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "125",
"role": "assistant"
}
] |
957 | {
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C]",
"[Cl]",
"[Na+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C]"
],
"smiles": [
"CO",
"COC(=O)c1ccc(-c2cc3ccccc3s2)cc1",
"Cl",
"[Na+]",
"[OH-]",
"O=C(O)c1ccc(-c2cc3ccccc3s2)cc1"
]
} | 247 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
958 | {
"selfies": [
"[C][C][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][C][=N][O][C][=Ring1][Branch1][C][=C][Ring1][O][C][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][P]",
"[C][O]",
"[Cl]",
"[C][C][Branch1][Ring1][C][O][C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][C][=N][O][C][=Ring1][Branch1][C][=C][Ring1][O][C][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CC1(CO[Si](C)(C)C(C)(C)C)Cc2nnc(C3(c4ccc(-c5cnoc5)cc4)CC3)n2CCS1",
"CO",
"Cl",
"CC1(CO)Cc2nnc(C3(c4ccc(-c5cnoc5)cc4)CC3)n2CCS1"
]
} | 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": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "708",
"role": "assistant"
}
] |
959 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][Cl]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][N][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl]",
"[C][O]",
"[Cl][C][Cl]",
"[C][C][N][Branch2][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl]"
],
"smiles": [
"CC(C)(C)CC(=O)Cl",
"CCN(CC)CC",
"CCN(Cc1ccc(CN2CCN(c3ncccc3CO)CC2)cc1)Cc1c(F)cccc1Cl",
"CO",
"ClCCl",
"CCN(Cc1ccc(CN2CCN(c3ncccc3COC(=O)CC(C)(C)C)CC2)cc1)Cc1c(F)cccc1Cl"
]
} | 126 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "126",
"role": "assistant"
}
] |
960 | {
"selfies": [
"[C][C][#N]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Ring1][Branch1]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]"
],
"smiles": [
"CC#N",
"CC(C)(C)OC(=O)N1CC2CC1CN2",
"CCN(C(C)C)C(C)C",
"O=[N+]([O-])c1ccc(F)cc1",
"CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc([N+](=O)[O-])cc1"
]
} | 26 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "26",
"role": "assistant"
}
] |
961 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][C][N][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C]",
"[O]",
"[O][=C][Branch1][C][Cl][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2]"
],
"smiles": [
"C1COCCO1",
"CC1CNCC(NC(=O)OC(C)(C)C)C1",
"O",
"O=C(Cl)OCc1ccccc1",
"O=C([O-])O",
"[Na+]",
"CC1CC(NC(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)C1"
]
} | 427 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "427",
"role": "assistant"
}
] |
962 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][=N]",
"[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[C][C][N][C][C][N][C][C][C][Ring1][#Branch1][=O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Na+1]",
"[Pd]",
"[Pd]",
"[C][=C][C][=C][Branch2][Branch1][#C][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1][C][=C][Ring2][Ring2][=C]",
"[C][C][N][C][C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][C][C][Ring2][Ring1][#Branch2][=O]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CC2CC2(c2ccc(Br)cc2)C1",
"CC(C)(C)[O-]",
"CCN1CCNCCC1=O",
"Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"[Na+]",
"[Pd]",
"[Pd]",
"c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1",
"CCN1CCN(c2ccc(C34CC3CN(C(=O)OC(C)(C)C)C4)cc2)CCC1=O"
]
} | 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": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "294",
"role": "assistant"
}
] |
963 | {
"selfies": [
"[C][C][O]",
"[C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=O]",
"[BH4-1]",
"[Na+1]",
"[C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][O]"
],
"smiles": [
"CCO",
"CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc([N+](=O)[O-])cc1C=O",
"[BH4-]",
"[Na+]",
"CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc([N+](=O)[O-])cc1CO"
]
} | 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": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "356",
"role": "assistant"
}
] |
964 | {
"selfies": [
"[C][O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring2][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring2][Branch1][=O]",
"[H][H]",
"[Pd]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring2][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][Ring2][Ring1][=C][=O]"
],
"smiles": [
"CO",
"Cc1ccccc1-c1cc2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2n(C2CCN(Cc3ccccc3)CC2)c1=O",
"[H][H]",
"[Pd]",
"Cc1ccccc1-c1cc2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2n(C2CCNCC2)c1=O"
]
} | 84 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "84",
"role": "assistant"
}
] |
965 | {
"selfies": [
"[C][=C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1]",
"[C][C][=Branch1][C][=O][N][Branch1][C][C][C]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]",
"[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]",
"[Cs+1]",
"[Pd+2]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"C=Cc1ccc(C(=O)OC(C)(C)C)c(Nc2ccc(F)cc2)c1",
"CC(=O)N(C)C",
"CC(=O)[O-]",
"CC(=O)[O-]",
"CCOC(C)=O",
"FC(F)(F)c1ccc(Br)cc1",
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"O=C([O-])[O-]",
"[Cs+]",
"[Cs+]",
"[Pd+2]",
"CC(C)(C)OC(=O)c1ccc(C=Cc2ccc(C(F)(F)F)cc2)cc1Nc1ccc(F)cc1"
]
} | 539 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "539",
"role": "assistant"
}
] |
966 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][=Branch1][C][=O][O-1]",
"[O][=C][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1]",
"[O][=C][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N]",
"[Na+1]",
"[O][=C][Branch1][C][O][C][C][C][O][C][=C][C][=C][Branch1][=N][C][=C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C]"
],
"smiles": [
"CC(=O)O",
"CC(=O)[O-]",
"O=C1CSC(=O)N1",
"O=Cc1ccc(OCCCC(=O)O)cc1",
"[Na+]",
"O=C(O)CCCOc1ccc(C=C2SC(=O)NC2=O)cc1"
]
} | 761 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "761",
"role": "assistant"
}
] |
967 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[N][C][=C][C][=C][C][=N][Ring1][=Branch1]",
"[C][C][Branch1][C][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]"
],
"smiles": [
"C1CCOC1",
"CC(C)SC(C(=O)O)c1ccc(Cl)c(Cl)c1",
"Nc1ccccn1",
"CC(C)SC(C(=O)Nc1ccccn1)c1ccc(Cl)c(Cl)c1"
]
} | 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": "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": "368",
"role": "assistant"
}
] |
968 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][C][Ring1][=C][Branch1][C][C][C][C][=C][Ring2][Ring1][O]",
"[Na+1]",
"[OH1-1]",
"[C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring1][P][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N]"
],
"smiles": [
"C1CCOC1",
"CCO",
"CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(c2cccc(C)c2)=CCC3(C)C)cc1",
"[Na+]",
"[OH-]",
"Cc1cccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)c1"
]
} | 5 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "5",
"role": "assistant"
}
] |
969 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][C][C][C][C]",
"[C][O]",
"[C][Si][Branch1][C][C][Branch1][C][C][C][=N+1][=N-1]",
"[O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"C1CCOC1",
"CCCCCC",
"CO",
"C[Si](C)(C)C=[N+]=[N-]",
"O=C(O)CC(=O)OCC1CN(C(=O)Oc2ccccc2)CCC1c1ccc(F)cc1",
"COC(=O)CC(=O)OCC1CN(C(=O)Oc2ccccc2)CCC1c1ccc(F)cc1"
]
} | 195 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "195",
"role": "assistant"
}
] |
970 | {
"selfies": [
"[Cl][C][Cl]",
"[N][#C][C][=C][C][=C][Branch1][N][N][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch1][C][=C][Ring1][=N]",
"[O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][N][C][C][Ring1][=Branch1]",
"[N][#C][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][Branch2][Ring1][S][C][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C]"
],
"smiles": [
"ClCCl",
"N#Cc1ccc(-n2ccc(C=O)c2)cc1",
"O=C(COc1cccc(Cl)c1)NC1CCNCC1",
"N#Cc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1"
]
} | 757 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "757",
"role": "assistant"
}
] |
971 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N+1][=N-1]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[N-1][=N+1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]"
],
"smiles": [
"C1CCOC1",
"COC(=O)c1ccccc1CN=[N+]=[N-]",
"O",
"[Na+]",
"[OH-]",
"[N-]=[N+]=NCc1ccccc1C(=O)O"
]
} | 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": "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": "247",
"role": "assistant"
}
] |
972 | {
"selfies": [
"[C][C][O][C][C][C][N]",
"[C][S][Branch1][C][C][=O]",
"[C][C][=C][C][Branch1][C][Cl][=N][C][Branch2][Ring1][#Branch2][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][C][=C][C][=C][Ring1][P][Ring1][=Branch1][=N][Ring2][Ring1][Branch2]",
"[C][C][O][C][C][C][N][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][C][=C][C][=C][Ring1][P][Ring1][=Branch1][=N][Ring2][Ring1][Branch2]"
],
"smiles": [
"CCOCCCN",
"CS(C)=O",
"Cc1cc(Cl)nc(-c2nn(Cc3ccccc3F)c3ncccc23)n1",
"CCOCCCNc1cc(C)nc(-c2nn(Cc3ccccc3F)c3ncccc23)n1"
]
} | 166 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "166",
"role": "assistant"
}
] |
973 | {
"selfies": [
"[C][=N+1][=N-1]",
"[C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][N][Ring1][#C][C][C][N][C][Ring1][Ring1][Ring1][O]",
"[C][C][O][C][C]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch2][N][C][C][N][C][Ring1][Ring1][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][Branch1][Ring2][O][Ring1][O][C][Ring1][#C][C][O][C][Branch1][C][N][=O]"
],
"smiles": [
"C=[N+]=[N-]",
"CC(=O)Oc1cc(C(=O)O)cc2c1C(COC(N)=O)C1(OC(C)=O)ON2CC2NC21",
"CCOCC",
"CO",
"COC(=O)c1cc(OC(C)=O)c2c(c1)N1CC3NC3C(OC(C)=O)(O1)C2COC(N)=O"
]
} | 60 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "60",
"role": "assistant"
}
] |
974 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][C]",
"[O][=Pt]",
"[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Branch1][C][Br][=C][Ring1][S]"
],
"smiles": [
"CCOC(C)=O",
"COC(=O)CNC(=O)c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1",
"O=[Pt]",
"COC(=O)CNC(=O)c1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1"
]
} | 335 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "335",
"role": "assistant"
}
] |
975 | {
"selfies": [
"[C][C][N][C][C][N][Ring1][=Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O]",
"[Cl][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]",
"[C][=C][C][=C][S][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C]"
],
"smiles": [
"C1CNCCN1",
"CCN(CC)CC",
"CCO",
"Clc1nc2ccccc2s1",
"c1ccc2sc(N3CCNCC3)nc2c1"
]
} | 558 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "558",
"role": "assistant"
}
] |
976 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2]"
],
"smiles": [
"CC(=O)OC(C)=O",
"CCOC(C)=O",
"ClCCl",
"O=C(O)c1ccc(CO)o1",
"c1ccncc1",
"CC(=O)OCc1ccc(C(=O)O)o1"
]
} | 254 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "254",
"role": "assistant"
}
] |
977 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][O][C][Cl]",
"[Cl][C][Cl]",
"[O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]",
"[C][O][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"COCCl",
"ClCCl",
"Oc1cccc(Br)c1",
"COCOc1cccc(Br)c1"
]
} | 375 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "375",
"role": "assistant"
}
] |
978 | {
"selfies": [
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][C][C][O][C][C][Ring1][=Branch1]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][=N]",
"[Cl]",
"[Cl]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][N][Ring1][P]"
],
"smiles": [
"CCN=C=NCCCN(C)C",
"CCOC(=O)C1CC=CCC1NCc1ccc(F)cc1",
"CN(C)C=O",
"CN1CCOCC1",
"CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(CC(=O)O)N2",
"Cl",
"Cl",
"CCOC(=O)C1CC=CCC1N(Cc1ccc(F)cc1)C(=O)CC1=NS(=O)(=O)c2cc(NS(C)(=O)=O)ccc2N1"
]
} | 633 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "633",
"role": "assistant"
}
] |
979 | {
"selfies": [
"[C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][C][C][N][C][C][Ring1][=Branch2]"
],
"smiles": [
"CN1C(=O)COc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3",
"ClCCl",
"O=C(O)C(F)(F)F",
"CN1C(=O)COc2cc3c(cc21)CCNCC3"
]
} | 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"
}
] |
980 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Br]",
"[C][C][O][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]",
"[Cs+1]",
"[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]"
],
"smiles": [
"CCOC(=O)C(C)Br",
"CCOCC",
"CN(C)C=O",
"COc1ccccc1O",
"O=C([O-])[O-]",
"[Cs+]",
"[Cs+]",
"CCOC(=O)C(C)Oc1ccccc1OC"
]
} | 455 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "455",
"role": "assistant"
}
] |
981 | {
"selfies": [
"[Br][B][Branch1][C][Br][Br]",
"[C][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Ring1][O][C][=C][C][=C][C][Ring1][Branch2][=C][Ring1][N][Cl]",
"[Cl][C][Cl]",
"[C][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][O][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][Cl]"
],
"smiles": [
"BrB(Br)Br",
"CCCC(=O)c1cnc2c(OC)cccc2c1Cl",
"ClCCl",
"CCCC(=O)c1cnc2c(O)cccc2c1Cl"
]
} | 424 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "424",
"role": "assistant"
}
] |
982 | {
"selfies": [
"[C][C][Branch1][C][O][C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1]",
"[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=C][C][=C][Branch2][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring2][Ring2]"
],
"smiles": [
"CC(O)Cc1ccc(-c2ccnc(NC3CC(C)(C)NC(C)(C)C3)n2)cc1",
"Cc1ccc(S(=O)(=O)Cl)cc1",
"c1ccncc1",
"Cc1ccc(S(=O)(=O)OC(C)Cc2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)cc2)cc1"
]
} | 197 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "197",
"role": "assistant"
}
] |
983 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][C][C][C][N][=C][=O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][C][Ring1][O][C][O]",
"[C][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]"
],
"smiles": [
"C1CCOC1",
"CCCCCN=C=O",
"CCN(CC)CC",
"O=C1c2ccccc2SCCC1CO",
"CCCCCNC(=O)OCC1CCSc2ccccc2C1=O"
]
} | 235 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "235",
"role": "assistant"
}
] |
984 | {
"selfies": [
"[C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]",
"[O]",
"[O][=C][C][C][N][C][C][Ring1][=Branch1]",
"[C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1]"
],
"smiles": [
"Cc1nn(-c2cccc(C(F)(F)F)c2)c(C2CC2)c1C(=O)O",
"O",
"O=C1CCNCC1",
"Cc1nn(-c2cccc(C(F)(F)F)c2)c(C2CC2)c1C(=O)N1CCC(=O)CC1"
]
} | 733 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "733",
"role": "assistant"
}
] |
985 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O]",
"[C][O]",
"[K+1]",
"[OH1-1]",
"[O][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O]"
],
"smiles": [
"CC(=O)OCc1cccc(-c2ccsc2)c1",
"CO",
"[K+]",
"[OH-]",
"OCc1cccc(-c2ccsc2)c1"
]
} | 497 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "497",
"role": "assistant"
}
] |
986 | {
"selfies": [
"[C][N][C][C][N][C][C][Ring1][=Branch1]",
"[C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][N][=C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][Cl]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][N][=C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][Ring1][Branch2][=C][Ring2][Ring1][=Branch2][Cl]"
],
"smiles": [
"CN1CCNCC1",
"Cc1c(-c2ccc(F)nc2)nc2cc(F)cc(F)c2c1Cl",
"O",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"Cc1c(-c2ccc(N3CCN(C)CC3)nc2)nc2cc(F)cc(F)c2c1Cl"
]
} | 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": "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": "756",
"role": "assistant"
}
] |
987 | {
"selfies": [
"[C][C][#N]",
"[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][C][=C][Ring1][=C][Ring1][#Branch2]",
"[N][C][C][C][O][C][C][O][C][C][C][N]",
"[O]",
"[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][C][O][C][C][C][N][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]"
],
"smiles": [
"CC#N",
"CN(C)c1cccc2c(S(=O)(=O)Cl)cccc12",
"NCCCOCCOCCCN",
"O",
"CN(C)c1cccc2c(S(=O)(=O)NCCCOCCOCCCN)cccc12"
]
} | 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 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": "43",
"role": "assistant"
}
] |
988 | {
"selfies": [
"[C][C][=N][N][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch1][C][C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][Ring1][S][O][Ring2][Ring1][Branch1]",
"[N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][=N][N][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring1][N]"
],
"smiles": [
"Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)O)cc3)c2)o1",
"NCc1ccccc1",
"Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4ccccc4)cc3)c2)o1"
]
} | 753 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "753",
"role": "assistant"
}
] |
989 | {
"selfies": [
"[C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][C][Ring1][N]",
"[C][O]",
"[Na+1]",
"[OH1-1]",
"[C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2]"
],
"smiles": [
"CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)OCC)CC1",
"CO",
"[Na+]",
"[OH-]",
"CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)O)CC1"
]
} | 7 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "7",
"role": "assistant"
}
] |
990 | {
"selfies": [
"[C][C][Branch1][C][C][=O]",
"[C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][Ring1][N][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][=C][C][Ring2][Ring1][Branch1][=O]",
"[C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring1][P][C][Ring2][Ring1][Branch2][=O]"
],
"smiles": [
"CC(C)=O",
"CCCCOc1ccc2c(c1)CCN(c1ccc(N3CCC(NC)C3)c(F)c1)C2=O",
"CCCCOc1ccc2c(c1)CCN(c1ccc(N3CCC(N(C)C(C)C)C3)c(F)c1)C2=O"
]
} | 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": "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": "187",
"role": "assistant"
}
] |
991 | {
"selfies": [
"[C][N][C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][O][C][C][C][C][C][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch1]",
"[Cl]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][N][C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][O][C][Ring1][S]"
],
"smiles": [
"CN1CCc2c(c(=O)n(C)c(=O)n2CCOC2CCCCO2)C1",
"Cl",
"O",
"[Na+]",
"[OH-]",
"CN1CCc2c(c(=O)n(C)c(=O)n2CCO)C1"
]
} | 543 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "543",
"role": "assistant"
}
] |
992 | {
"selfies": [
"[C][C][=Branch1][C][=O][S][C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[C][O]",
"[Na+1]",
"[OH1-1]",
"[C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C]"
],
"smiles": [
"CC(=O)SC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)NC(=O)OC(C)(C)C",
"CO",
"[Na+]",
"[OH-]",
"CC(NC(=O)OC(C)(C)C)C(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"
]
} | 90 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "90",
"role": "assistant"
}
] |
993 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][Branch1][Ring1][O][C][C][=N][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1][C][C][C][N][Ring1][=C]",
"[Cl]",
"[Cl][C][C][Cl]",
"[O]",
"[O][=C][C][O][C][Ring1][Ring2]",
"[Na+1]",
"[C][O][C][Branch1][Ring1][O][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][C][Ring1][#Branch2][C][C][C][N][Ring2][Ring1][C]"
],
"smiles": [
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"CCN(CC)CC",
"COC(OC)c1nc2c(cc1C1CCNCC1)CCCN2",
"Cl",
"ClCCCl",
"O",
"O=C1COC1",
"[Na+]",
"COC(OC)c1nc2c(cc1C1CCN(C3COC3)CC1)CCCN2"
]
} | 983 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "983",
"role": "assistant"
}
] |
994 | {
"selfies": [
"[C][C][#N]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][N][C][C][C][N][C][C][Ring1][#Branch1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2]",
"[C][N][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][O][C][C][Ring2][Ring1][C]"
],
"smiles": [
"CC#N",
"CCN(C(C)C)C(C)C",
"CN1CCCNCC1",
"O=[N+]([O-])c1ccc(F)c(CO)c1",
"CN1CCCN(c2ccc([N+](=O)[O-])cc2CO)CC1"
]
} | 26 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "26",
"role": "assistant"
}
] |
995 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[O]",
"[O][=C][Branch1][Ring1][C][Cl][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Na+1]",
"[Na+1]",
"[C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N]",
"[O][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]"
],
"smiles": [
"CN(C)C=O",
"O",
"O=C(CCl)Nc1cccc(Cl)c1Cl",
"O=C([O-])[O-]",
"[Na+]",
"[Na+]",
"c1ccc(N2CCNCC2)nc1",
"O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Cl)c1Cl"
]
} | 340 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "340",
"role": "assistant"
}
] |
996 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][=C][C][O][C][Ring2][Ring2][C]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[N][C][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][=C][C][O][C][Ring2][Ring2][C]"
],
"smiles": [
"CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccccc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)COC1",
"ClCCl",
"O=C(O)C(F)(F)F",
"NC1(c2ccc(-c3c(-c4ccccc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)COC1"
]
} | 793 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "793",
"role": "assistant"
}
] |
997 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][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]",
"[Na+1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N+1][Branch1][C][O-1][=C][C][=C][Ring1][O][Ring1][#Branch1]"
],
"smiles": [
"COC(=O)c1cccc2cnccc12",
"ClCCl",
"O=C(OO)c1cccc(Cl)c1",
"O=C([O-])O",
"[Na+]",
"COC(=O)c1cccc2c[n+]([O-])ccc12"
]
} | 262 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "262",
"role": "assistant"
}
] |
998 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][Ring2][C][C][N][C][C][Ring1][=Branch2]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[Cl][C][Cl]",
"[O]",
"[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][C][C][Ring1][Ring1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][S][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][#C]"
],
"smiles": [
"CC(C)(C)OC(=O)NCC1CCN(CCN)CC1",
"CCN(C(C)C)C(C)C",
"ClCCl",
"O",
"O=S(=O)(Cl)C1CC1",
"CC(C)(C)OC(=O)NCC1CCN(CCNS(=O)(=O)C2CC2)CC1"
]
} | 493 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "493",
"role": "assistant"
}
] |
999 | {
"selfies": [
"[C][C][C][Branch1][C][C][=O]",
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Br]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2]"
],
"smiles": [
"CCC(C)=O",
"CCCCCCCCCCCCCCCCCCBr",
"COC(=O)c1ccc(O)cc1",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1"
]
} | 385 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "385",
"role": "assistant"
}
] |
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