id int64 0 360k | molecules dict | ground_truth stringclasses 1k values | messages listlengths 3 3 |
|---|---|---|---|
600 | {
"selfies": [
"[C][C][S]",
"[C][N][Branch1][C][C][C][=O]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#C][F]",
"[K+1]",
"[K+1]",
"[C][C][S][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"CCS",
"CN(C)C=O",
"O",
"O=C([O-])[O-]",
"O=[N+]([O-])c1cc(S(=O)(=O)NCC(F)(F)F)ccc1F",
"[K+]",
"[K+]",
"CCSc1ccc(S(=O)(=O)NCC(F)(F)F)cc1[N+](=O)[O-]"
]
} | 503 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "503",
"role": "assistant"
}
] |
601 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][=C][C][=C][C][Branch1][Ring2][N][=C][=O][=C][Ring1][=Branch2]",
"[Cl]",
"[N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=C][=O]",
"[C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=C][=O][=C][Ring2][Ring1][=C]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"Cc1cccc(N=C=O)c1",
"Cl",
"NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O",
"Cc1cccc(NC(=O)NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1"
]
} | 814 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "814",
"role": "assistant"
}
] |
602 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O]",
"[C][C][O][C][Branch1][C][C][=O]",
"[O]",
"[O][=C][Branch1][C][O-1][O]",
"[O][=C][Branch1][P][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][F][C][=C][NH1][C][=N][C][=N][C][=C][Ring1][=Branch2][Ring1][=Branch1]",
"[Na+1]",
"[N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=N][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][P][F]"
],
"smiles": [
"C1CCOC1",
"CCO",
"CCOC(C)=O",
"O",
"O=C([O-])O",
"O=C(c1cccc([N+](=O)[O-])c1F)c1c[nH]c2ncncc12",
"[Na+]",
"Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
603 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2]",
"[C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][C][C][=N][C][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=C][=C][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F]",
"[C][O][C][=C][C][Branch2][Branch1][=Branch1][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][#Branch1][C][=C][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O][=C][C][=C][Ring2][Ring1][P][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CC(C)(C)NS(=O)(=O)c1cccc(B(O)O)c1",
"COc1cc(-c2cc(C)nc(-c3ccnc(Cl)c3)c2)ccc1C(F)(F)F",
"COc1cc(-c2cc(C)nc(-c3ccnc(-c4cccc(S(=O)(=O)NC(C)(C)C)c4)c3)c2)ccc1C(F)(F)F"
]
} | 865 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "865",
"role": "assistant"
}
] |
604 | {
"selfies": [
"[C][C][#N]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Ring2][Ring1][Ring2][=C][Ring1][=Branch1][Ring1][=N]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Ring2][Ring1][Branch1][=C][Ring1][=Branch1][Ring1][=C]"
],
"smiles": [
"CC#N",
"CC1(C)c2ccccc2-n2c3ccccc3c3cccc1c32",
"ClCCl",
"O",
"O=C1CCC(=O)N1Br",
"CC1(C)c2ccccc2-n2c3ccc(Br)cc3c3cccc1c32"
]
} | 4 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "4",
"role": "assistant"
}
] |
605 | {
"selfies": [
"[C][C][C][C][C][C][Branch1][C][O][C][=C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Ring1][#Branch1][C][C][=C][C][C][C][C][=Branch1][C][=O][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][Cl]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Cl]",
"[Cl][C][Cl]",
"[N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]",
"[C][C][C][C][C][C][Branch1][C][O][C][=C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Ring1][#Branch1][C][C][=C][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]"
],
"smiles": [
"CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O",
"CCN(CC)CC",
"CCOC(=O)Cl",
"CCOC(C)=O",
"Cl",
"ClCCl",
"NCCc1c[nH]c2ccc(O)cc12",
"CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)NCCc1c[nH]c2ccc(O)cc12"
]
} | 230 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "230",
"role": "assistant"
}
] |
606 | {
"selfies": [
"[C][O]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch2][Ring2][=Branch1][C][Branch1][C][O][C][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][P][=C][C][=C][Ring2][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[H][H]",
"[Pd]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch2][Ring2][=Branch1][C][Branch1][C][O][C][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][P][=C][C][=C][Ring2][Ring1][#C][O]"
],
"smiles": [
"CO",
"CS(=O)(=O)Nc1cc(C(O)CNC(CO)Cc2ccc(Oc3ccc4ccccc4n3)cc2)ccc1OCc1ccccc1",
"[H][H]",
"[Pd]",
"CS(=O)(=O)Nc1cc(C(O)CNC(CO)Cc2ccc(Oc3ccc4ccccc4n3)cc2)ccc1O"
]
} | 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": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "23",
"role": "assistant"
}
] |
607 | {
"selfies": [
"[C][C][O]",
"[C][O][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][S]",
"[N][N]",
"[O]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][C][Branch1][Ring1][C][N][C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"CCO",
"COc1cc2c(c3c1OC(C)(C)C3)C(c1ccccc1)=NC(C)(CN1C(=O)c3ccccc3C1=O)C2",
"NN",
"O",
"O",
"[Na+]",
"[OH-]",
"COc1cc2c(c3c1OC(C)(C)C3)C(c1ccccc1)=NC(C)(CN)C2"
]
} | 242 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "242",
"role": "assistant"
}
] |
608 | {
"selfies": [
"[Cl]",
"[Cl]",
"[O][=C][Branch2][Ring2][O][N][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=N][C][Branch1][C][Cl][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N]",
"[O][=C][Branch2][Branch1][=C][N][C][=C][C][=C][Branch2][Ring2][P][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch2][C][=C][Ring2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"Cl",
"Cl",
"O=C(Nc1ccc(CNc2nc(Cl)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1",
"c1cnc(N2CCNCC2)nc1",
"O=C(Nc1ccc(CNc2nc(N3CCN(c4ncccn4)CC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1"
]
} | 36 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "36",
"role": "assistant"
}
] |
609 | {
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][C][C][S]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1]",
"[Cl]",
"[K+1]",
"[OH1-1]",
"[O][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=C][O][C][Ring1][=C][=C][Ring1][N][Ring1][Branch2]"
],
"smiles": [
"CCCCCCCCCCCCS",
"CN(C)C=O",
"COc1c(C(=O)c2ccc3ccccc3c2)cc2ccc3cccc4ccc1c2c34",
"Cl",
"[K+]",
"[OH-]",
"O=C(c1ccc2ccccc2c1)c1cc2ccc3cccc4ccc(c1O)c2c34"
]
} | 48 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "48",
"role": "assistant"
}
] |
610 | {
"selfies": [
"[C][C][O][C][C][C][Branch1][C][N][=N][O]",
"[N][#C][C][C][C][N][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][O]",
"[C][C][O][C][C][C][=N][O][C][Branch2][Ring2][P][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch2][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][#C]"
],
"smiles": [
"CCOCCC(N)=NO",
"N#CC1CCN(C(=O)N2CC(C(=O)O)CC(c3ccc(C(F)(F)F)cc3)C2)CC1",
"CCOCCc1noc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCC(C#N)CC3)C2)n1"
]
} | 728 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "728",
"role": "assistant"
}
] |
611 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][Ring1][O][C][=C][Ring1][N]",
"[C][O]",
"[K+1]",
"[OH1-1]",
"[C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][O]"
],
"smiles": [
"CCOC(=O)c1ccc(OCCO)c(OC)c1",
"CO",
"[K+]",
"[OH-]",
"COc1cc(C(=O)O)ccc1OCCO"
]
} | 386 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "386",
"role": "assistant"
}
] |
612 | {
"selfies": [
"[Br][C][C][C][C][C][C][Br]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][C][C][C][C]",
"[C][C][S][C][C][O]",
"[H-1]",
"[Na+1]",
"[C][C][S][C][C][O][C][C][C][C][C][C][Br]"
],
"smiles": [
"BrCCCCCCBr",
"C1CCOC1",
"CCCCCC",
"CCSCCO",
"[H-]",
"[Na+]",
"CCSCCOCCCCCCBr"
]
} | 95 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "95",
"role": "assistant"
}
] |
613 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][S][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][O]",
"[C][C][O]",
"[O]",
"[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Br]",
"[Na+1]",
"[OH1-1]",
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][C][S][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2][O]"
],
"smiles": [
"CC(=O)O",
"CC(C)(C)c1cc(S)cc(C(C)(C)C)c1O",
"CCO",
"O",
"O=C(O)CCCCCCCCCCCBr",
"[Na+]",
"[OH-]",
"CC(C)(C)c1cc(SCCCCCCCCCCCC(=O)O)cc(C(C)(C)C)c1O"
]
} | 124 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "124",
"role": "assistant"
}
] |
614 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[N][#C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1]",
"[N][C][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]",
"[H-1]",
"[Na+1]",
"[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][C][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=N][Ring2][Ring1][C]"
],
"smiles": [
"CN(C)C=O",
"N#Cc1ccc(F)cn1",
"NC1CCC(O)c2ccccc21",
"[H-]",
"[Na+]",
"N#Cc1ccc(OC2CCC(N)c3ccccc32)cn1"
]
} | 823 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "823",
"role": "assistant"
}
] |
615 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=N][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][C][N][=N+1][=N-1]",
"[Cl]",
"[O]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=N][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][C][N]"
],
"smiles": [
"C1CCOC1",
"CN(C(=O)NCc1cccc(F)c1Cl)C(COC(=O)Nc1cc2cc(F)ccc2cn1)CC(F)(F)CN=[N+]=[N-]",
"Cl",
"O",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CN(C(=O)NCc1cccc(F)c1Cl)C(COC(=O)Nc1cc2cc(F)ccc2cn1)CC(F)(F)CN"
]
} | 89 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "89",
"role": "assistant"
}
] |
616 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=C][N][C][C][C][Ring1][Branch1][O]",
"[Cs+1]",
"[Cs+1]",
"[Pd+2]",
"[O][=C][C][Branch1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]"
],
"smiles": [
"C1COCCO1",
"CC(=O)[O-]",
"CC(=O)[O-]",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"FC(F)(F)c1ccc(Br)cc1",
"O=C([O-])[O-]",
"O=C1NCCC1O",
"[Cs+]",
"[Cs+]",
"[Pd+2]",
"O=C1C(O)CCN1c1ccc(C(F)(F)F)cc1"
]
} | 809 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "809",
"role": "assistant"
}
] |
617 | {
"selfies": [
"[C][O]",
"[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][=C][O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring2][Ring1][C][C][Branch1][C][C][=O]",
"[BH4-1]",
"[Cl-1]",
"[NH4+1]",
"[Na+1]",
"[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][=C][O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring2][Ring1][C][C][Branch1][C][C][O]"
],
"smiles": [
"CO",
"COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(C)=O",
"[BH4-]",
"[Cl-]",
"[NH4+]",
"[Na+]",
"COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(C)O"
]
} | 24 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "24",
"role": "assistant"
}
] |
618 | {
"selfies": [
"[C][C][O][C][C]",
"[O][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[O][C][C][C][N][Branch2][Ring1][=C][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CCOCC",
"O=C(N1CCC(O)CC1)C12CC(c3ccccc31)c1ccc(Cl)cc12",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"OC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1"
]
} | 112 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "112",
"role": "assistant"
}
] |
619 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C]",
"[O]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=Branch1][C][=O][O]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)C(NC(=O)NC12CC3CC(CC(C3)C1)C2)C(C)(C)C",
"O",
"O",
"[Li+]",
"[OH-]",
"CC(C)(C)C(NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O"
]
} | 88 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "88",
"role": "assistant"
}
] |
620 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][S][Branch1][C][C][=O]",
"[N][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]",
"[N][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1]",
"[O]",
"[N][#C][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][O]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CS(C)=O",
"N#Cc1ccc(F)c(F)c1",
"NCCN(CC1CCCCC1)S(=O)(=O)c1ccccn1",
"O",
"N#Cc1ccc(NCCN(CC2CCCCC2)S(=O)(=O)c2ccccn2)c(F)c1"
]
} | 572 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "572",
"role": "assistant"
}
] |
621 | {
"selfies": [
"[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]",
"[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=N][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]"
],
"smiles": [
"NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1Nc1ccc(C(=O)O)cc1",
"NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1Nc1ccccc1",
"Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1Nc1ccc(C(=O)O)cc1"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "1",
"role": "assistant"
}
] |
622 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][N][C]",
"[O][=C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=N][C][Branch1][C][Cl][=N][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[C][N][Branch1][C][C][C][=N][C][Branch2][Ring1][=N][N][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=C][C][=C][C][Branch1][C][I][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][=N]"
],
"smiles": [
"C1CCOC1",
"CNC",
"O=C(Nc1ccc(CNc2nc(Cl)nc3cc(I)ccc23)cc1)c1ccc(F)cc1",
"CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(I)cc2n1"
]
} | 36 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "36",
"role": "assistant"
}
] |
623 | {
"selfies": [
"[C][C][C][C][N][Branch2][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][N][C][C][Ring2][Ring1][C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][S][Branch1][C][C][=O]",
"[O]",
"[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring2][N][=C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][C][N][Branch2][Ring2][#Branch2][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring2][N][=C][Ring1][#Branch2][C][C][Ring2][Ring1][#C]"
],
"smiles": [
"CC1CCN(c2nc(C(F)(F)F)ccc2CN)CC1",
"CCN(CC)CC",
"CS(C)=O",
"O",
"O=C(Nc1ccc(N2CCC2)nc1)Oc1ccccc1",
"CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(N3CCC3)nc2)CC1"
]
} | 488 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "488",
"role": "assistant"
}
] |
624 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring2][Ring1][C][=N][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][=N][N][C][C][C][Branch1][Ring1][C][N][C][C][Ring1][Branch2][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2]"
],
"smiles": [
"CC(C)(C)OC(=O)NCC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1",
"ClCCl",
"O=C(O)C(F)(F)F",
"CS(=O)(=O)c1cnc(N2CCC(CN)CC2)c(NC(=O)c2cccc(Cl)c2)c1"
]
} | 538 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key 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": "538",
"role": "assistant"
}
] |
625 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2]",
"[Cl][C][Cl]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][Cl]"
],
"smiles": [
"C1CCOC1",
"COC(=O)c1ccc(Cl)c(OC)c1",
"ClCCl",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"COc1cc(CO)ccc1Cl"
]
} | 444 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "444",
"role": "assistant"
}
] |
626 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][C]",
"[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]",
"[O][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2]",
"[O][=S][=Branch1][C][=O][Branch2][Ring1][N][O][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCOCC",
"O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"OCC(F)(F)c1ccc(C(F)(F)F)nc1",
"O=S(=O)(OCC(F)(F)c1ccc(C(F)(F)F)nc1)C(F)(F)F"
]
} | 582 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "582",
"role": "assistant"
}
] |
627 | {
"selfies": [
"[O][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]"
],
"smiles": [
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"CN(C)C=O",
"Cl",
"F[P-](F)(F)(F)(F)F",
"NCCc1c[nH]c2ccc(Cl)cc12",
"O=C(O)c1ccc(Oc2ccccc2)cc1",
"O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Oc2ccccc2)cc1"
]
} | 334 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
628 | {
"selfies": [
"[C][O]",
"[C][C][Branch1][C][N][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N]",
"[O]",
"[O][=C][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][C][Branch2][Ring1][#C][N][C][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][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N]"
],
"smiles": [
"CO",
"CC(N)C(O)c1ccc(O)c(NS(C)(=O)=O)c1",
"O",
"O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1",
"CC(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)c1ccc(O)c(NS(C)(=O)=O)c1"
]
} | 468 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "468",
"role": "assistant"
}
] |
629 | {
"selfies": [
"[C][C][Branch1][C][C][N][C][Branch1][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=N][O][C][Branch1][=Branch1][N][Branch1][C][C][C][=N+1][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[F][B-1][Branch1][C][F][Branch1][C][F][F]",
"[N][C][=N][N][=C][Branch1][#C][C][Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C]",
"[O][=C][Branch1][C][O][C][=C][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C]",
"[N][C][=N][N][=C][Branch2][Ring2][#Branch2][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C][O][Ring2][Ring1][S]"
],
"smiles": [
"CC(C)NC(C)C",
"CCOC(=O)C(C#N)=NOC(N(C)C)=[N+](C)C",
"CN(C)C=O",
"F[B-](F)(F)F",
"Nc1nnc(C(N)CCc2ccccc2)o1",
"O=C(O)c1ccc2[nH]c(-c3ccncc3)nc2c1",
"Nc1nnc(C(CCc2ccccc2)NC(=O)c2ccc3[nH]c(-c4ccncc4)nc3c2)o1"
]
} | 334 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
630 | {
"selfies": [
"[C][C][C][N]",
"[C][C][C][C][=N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][=N][C][C][C][C][=Branch1][C][=O][O][C][C]",
"[C][Al][Branch1][C][C][C]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[C][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][Ring2][C][C][C][=N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][S]"
],
"smiles": [
"CCCN",
"CCCc1nc2cnc3ccccc3c2n1CCCC(=O)OCC",
"C[Al](C)C",
"Cc1ccccc1",
"ClCCl",
"CCCNC(=O)CCCn1c(CCC)nc2cnc3ccccc3c21"
]
} | 64 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "64",
"role": "assistant"
}
] |
631 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=Branch1][C][=O][Cl]",
"[C][C][C][C][C][C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][C][N][=N+1][=N-1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][N][=N+1][=N-1][O][C][Branch1][C][C][=O]"
],
"smiles": [
"C1CCOC1",
"CC(=O)Cl",
"CCCCCC",
"CCN(CC)CC",
"CCOC(=O)CC(O)CN=[N+]=[N-]",
"CCOC(C)=O",
"CN(C)c1ccncc1",
"CCOC(=O)CC(CN=[N+]=[N-])OC(C)=O"
]
} | 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 reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "126",
"role": "assistant"
}
] |
632 | {
"selfies": [
"[Br][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=C][Ring1][N][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch1][=O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][=C][Ring2][Ring1][Branch2][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring2][C][=O]"
],
"smiles": [
"BrCc1ccc(-n2cncn2)cc1",
"CN(C)C=O",
"Cn1c(=O)c2c(Sc3ccccc3)[nH]nc2n(CC(C)(C)C)c1=O",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"Cn1c(=O)c2c(Sc3ccccc3)n(Cc3ccc(-n4cncn4)cc3)nc2n(CC(C)(C)C)c1=O"
]
} | 635 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "635",
"role": "assistant"
}
] |
633 | {
"selfies": [
"[C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]",
"[C][O][C][C][N]",
"[C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][=C]"
],
"smiles": [
"CNC(=O)COc1cc(C#N)ccc1CNC(=O)c1cc(Cl)cc(C(=O)O)c1",
"COCCN",
"CNC(=O)COc1cc(C#N)ccc1CNC(=O)c1cc(Cl)cc(C(=O)NCCOC)c1"
]
} | 836 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "836",
"role": "assistant"
}
] |
634 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[N][C][C][C][O][C][C][Ring1][=Branch1]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F]",
"[K+1]",
"[K+1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][O][C][C][Ring1][=Branch1]"
],
"smiles": [
"CN(C)C=O",
"NC1CCOCC1",
"O",
"O=C([O-])[O-]",
"O=[N+]([O-])c1ccc(Br)cc1F",
"[K+]",
"[K+]",
"O=[N+]([O-])c1ccc(Br)cc1NC1CCOCC1"
]
} | 572 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "572",
"role": "assistant"
}
] |
635 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][#Branch2]",
"[C][O]",
"[Cl]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2csc(NC(=O)c3ccc(Cl)cc3)n2)c(F)c1",
"CO",
"Cl",
"ClC(Cl)Cl",
"NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2csc(NC(=O)c3ccc(Cl)cc3)n2)c(F)c1"
]
} | 680 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "680",
"role": "assistant"
}
] |
636 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring2][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch2][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][C][Ring2][Ring1][=C]"
],
"smiles": [
"CC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCC(F)(F)CC1",
"CCN(C(C)C)C(C)C",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"CN(C)C=O",
"COC(=O)CC1CCNCC1",
"Cl",
"F[P-](F)(F)(F)(F)F",
"COC(=O)CC1CCN(C(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)CC1"
]
} | 44 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "44",
"role": "assistant"
}
] |
637 | {
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]",
"[Na+1]",
"[OH1-1]",
"[O][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]"
],
"smiles": [
"CO",
"COC(=O)c1ccccc1NC(=O)C=Cc1cccc([N+](=O)[O-])c1",
"[Na+]",
"[OH-]",
"O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=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 reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
638 | {
"selfies": [
"[C][C][O]",
"[C][N][C][C][O]",
"[C][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=N][Ring1][Branch2]",
"[C][C][=C][C][Branch1][Branch2][N][Branch1][C][C][C][C][O][=N][C][Branch1][C][Cl][=N][Ring1][N]"
],
"smiles": [
"CCO",
"CNCCO",
"Cc1cc(Cl)nc(Cl)n1",
"Cc1cc(N(C)CCO)nc(Cl)n1"
]
} | 162 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "162",
"role": "assistant"
}
] |
639 | {
"selfies": [
"[C][C][O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][N][C][C][=C][Branch1][Ring1][C][O][O][N][=Ring1][#Branch1][C][=C][Ring1][=N]",
"[H][H]",
"[Pd]",
"[N][C][=C][C][=C][Branch1][N][C][C][=C][Branch1][Ring1][C][O][O][N][=Ring1][#Branch1][C][=C][Ring1][=N]"
],
"smiles": [
"CCO",
"O=[N+]([O-])c1ccc(-c2cc(CO)on2)cc1",
"[H][H]",
"[Pd]",
"Nc1ccc(-c2cc(CO)on2)cc1"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key 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": "1",
"role": "assistant"
}
] |
640 | {
"selfies": [
"[Cl][C][Cl]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][C][N][C][C][Ring1][=Branch1]",
"[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1]"
],
"smiles": [
"ClCCl",
"O=C(C=Cc1cccnc1)NCCN1CCNCC1",
"O=S(=O)(Cl)c1ccc2ccccc2c1",
"O=C(C=Cc1cccnc1)NCCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1"
]
} | 99 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "99",
"role": "assistant"
}
] |
641 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][Cl]",
"[N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][C][O][N][Ring1][Branch1][C][=C][Branch1][C][Cl][C][=C][C][Branch1][S][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring2][Ring1][C][O]",
"[C][=C][NH1][C][=N][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][=C][Branch1][S][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][N][Ring1][Branch1]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)Cl",
"NC(=S)Nc1ccccc1",
"O=S(=O)(NC1CCON1)c1c(Cl)ccc(NC(=S)Nc2ccccc2Br)c1O",
"c1c[nH]cn1",
"CC(C)(C)[Si](C)(C)Oc1c(NC(=S)Nc2ccccc2Br)ccc(Cl)c1S(=O)(=O)NC1CCON1"
]
} | 746 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "746",
"role": "assistant"
}
] |
642 | {
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C]",
"[Cl]",
"[O]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1]"
],
"smiles": [
"CO",
"COC(=O)c1ccccc1S(=O)(=O)Nc1ccc2ccccc2c1C(=O)OC",
"Cl",
"O",
"O",
"[Li+]",
"[OH-]",
"COC(=O)c1c(NS(=O)(=O)c2ccccc2C(=O)O)ccc2ccccc12"
]
} | 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>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
643 | {
"selfies": [
"[C][I]",
"[C][N][Branch1][C][C][C][=O]",
"[C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][Branch2]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Cl]"
],
"smiles": [
"CI",
"CN(C)C=O",
"Cc1ccc(Cl)c(O)c1",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"COc1cc(C)ccc1Cl"
]
} | 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": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "62",
"role": "assistant"
}
] |
644 | {
"selfies": [
"[C][C][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][O]",
"[O]",
"[O][=P][O][P][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][Ring2][O][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][Ring2][O][Ring1][N][O][Ring1][O]",
"[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][#Branch1]"
],
"smiles": [
"CCc1ccc(CCC(=O)O)cc1",
"CS(=O)(=O)O",
"O",
"O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3",
"CCc1ccc2c(c1)C(=O)CC2"
]
} | 274 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "274",
"role": "assistant"
}
] |
645 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)Nc1nn(-c2ccccc2)cc1C(=O)O",
"CCN(C(C)C)C(C)C",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"Cl",
"F[P-](F)(F)(F)(F)F",
"NCCNC(=O)c1ccc(OCC(F)(F)F)nc1",
"CC(C)(C)OC(=O)Nc1nn(-c2ccccc2)cc1C(=O)NCCNC(=O)c1ccc(OCC(F)(F)F)nc1"
]
} | 621 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "621",
"role": "assistant"
}
] |
646 | {
"selfies": [
"[C][C][#N]",
"[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]",
"[Cl][C][C][C][Br]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][O][C][C][C][Cl][C][=C][Ring1][O]"
],
"smiles": [
"CC#N",
"CCOC(=O)CC(C)(C)C(=O)c1ccc(O)cc1",
"ClCCCBr",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"CCOC(=O)CC(C)(C)C(=O)c1ccc(OCCCCl)cc1"
]
} | 75 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "75",
"role": "assistant"
}
] |
647 | {
"selfies": [
"[C][O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2]",
"[Cl]",
"[O]",
"[O]",
"[O][=C][C][C][N][C][C][Ring1][=Branch1]",
"[K+1]",
"[OH1-1]",
"[C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][N][C][C][Ring1][=Branch1][=C][NH1][C][Ring1][O][=C][Ring1][#C]"
],
"smiles": [
"COc1ccc2cc[nH]c2c1",
"Cl",
"O",
"O",
"O=C1CCNCC1",
"[K+]",
"[OH-]",
"COc1ccc2c(C3=CCNCC3)c[nH]c2c1"
]
} | 607 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "607",
"role": "assistant"
}
] |
648 | {
"selfies": [
"[C][O]",
"[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][Branch1][O][C][#C][Si][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=N][Ring1][=N][C][Branch1][C][C][C][Ring2][Ring1][Branch1]",
"[O]",
"[K+1]",
"[OH1-1]",
"[C][#C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][N][=C][Ring2][Ring1][C][N]"
],
"smiles": [
"CO",
"Cc1ccc2c(c1)C(Nc1ncc(C#C[Si](C)(C)C)c(N)n1)C(C)C2",
"O",
"[K+]",
"[OH-]",
"C#Cc1cnc(NC2c3cc(C)ccc3CC2C)nc1N"
]
} | 337 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "337",
"role": "assistant"
}
] |
649 | {
"selfies": [
"[N][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][=C][N][=C][Branch1][C][N][C][=Ring1][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O]",
"[N][C][=N][C][=C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][S][=C][Ring2][Ring1][=N][Ring2][Ring1][=Branch2]",
"[N][C][=C][C][Branch2][Ring1][=Branch2][C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][=C][N][=C][Branch1][C][N][C][=Ring1][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"Nc1cccc(Oc2ccc(-c3nc(C4CCC4)n4ccnc(N)c34)cc2)c1",
"Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c12",
"Nc1cc(-c2nc(C3CCC3)n3ccnc(N)c23)ccc1Oc1ccccc1"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
650 | {
"selfies": [
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1]",
"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][C][Ring1][P]",
"[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][N][C][C][C][=N][C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][C][=C][Ring1][S][C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CCN=C=NCCCN(C)C",
"Cl",
"ClCCl",
"O=C(O)c1ccc(Cl)nn1",
"c1ccc2c(c1)CC(Nc1ncc3c(n1)CCNC3)C2",
"O=C(c1ccc(Cl)nn1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1"
]
} | 663 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "663",
"role": "assistant"
}
] |
651 | {
"selfies": [
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][=Branch1][C][=O][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O]",
"[C][O][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl]",
"[O]",
"[O]",
"[O][=P][Branch1][C][O-1][Branch1][C][O-1][O-1]",
"[Cl-1]",
"[K+1]",
"[K+1]",
"[K+1]",
"[Na+1]",
"[Pd+2]",
"[C][O][C][=Branch1][C][=O][C][=N][C][=C][C][Branch2][Ring1][P][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][O]"
],
"smiles": [
"CC(=O)[O-]",
"CC(=O)[O-]",
"CCOC(C)=O",
"COC(=O)c1ncc2c(cc(Br)c(=O)n2Cc2ccccc2)c1O",
"COc1cccc(B(O)O)c1",
"COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1",
"Cc1ccccc1",
"Cl",
"O",
"O",
"O=P([O-])([O-])[O-]",
"[Cl-]",
"[K+]",
"[K+]",
"[K+]",
"[Na+]",
"[Pd+2]",
"COC(=O)c1ncc2c(cc(-c3cccc(OC)c3)c(=O)n2Cc2ccccc2)c1O"
]
} | 833 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "833",
"role": "assistant"
}
] |
652 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][=C][Ring1][=C]",
"[N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]",
"[Cs+1]",
"[C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][N]"
],
"smiles": [
"C1COCCO1",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"CCOC(C)=O",
"CN(C)c1cccc(Oc2ccc(Cl)nc2)c1",
"Nc1cccc(OCc2ccccc2)c1",
"O=C([O-])[O-]",
"[Cs+]",
"[Cs+]",
"CN(C)c1cccc(Oc2ccc(Nc3cccc(OCc4ccccc4)c3)nc2)c1"
]
} | 434 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "434",
"role": "assistant"
}
] |
653 | {
"selfies": [
"[Br][Br]",
"[C][C][=Branch1][C][=O][O]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2]",
"[O]",
"[Na+1]",
"[C][O][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Br]"
],
"smiles": [
"BrBr",
"CC(=O)O",
"CC(=O)[O-]",
"COc1ccc(C#N)cn1",
"O",
"[Na+]",
"COc1ncc(C#N)cc1Br"
]
} | 292 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "292",
"role": "assistant"
}
] |
654 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[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][C][O][C][=Branch1][C][=O][C][C][N]",
"[O]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]"
],
"smiles": [
"C1CCOC1",
"CCN(C(C)C)C(C)C",
"CCN=C=NCCCN(C)C",
"CCOC(=O)CCN",
"O",
"O=C(O)c1ccc(O)cc1",
"O=C([O-])O",
"[Na+]",
"CCOC(=O)CCNC(=O)c1ccc(O)cc1"
]
} | 334 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
655 | {
"selfies": [
"[C][C][N][C][C][C][C][Ring1][Branch1][C][N]",
"[C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C]",
"[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][S][O][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"CCN1CCCC1CN",
"COc1cc(C(=O)O)cc(OC)c1OCC=C(C)CCC=C(C)C",
"CCN1CCCC1CNC(=O)c1cc(OC)c(OCC=C(C)CCC=C(C)C)c(OC)c1"
]
} | 334 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
656 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][C][N]",
"[Cl]",
"[O][=C][Branch1][C][O][C][S][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][O][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"C1CCOC1",
"CCN=C=NCCCN(C)C",
"CCOC(C)=O",
"COCCN",
"Cl",
"O=C(O)CSc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)NC2=O)cc1",
"On1nnc2ccccc21",
"COCCNC(=O)CSc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)NC2=O)cc1"
]
} | 230 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "230",
"role": "assistant"
}
] |
657 | {
"selfies": [
"[C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=N][C][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=C][C][=N][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C]",
"[N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][O][C][=C][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][C][=N][Ring2][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C]"
],
"smiles": [
"COc1cc(-c2cc(CN3CCC(=O)CC3)ccn2)cc(OC)c1OC",
"Nc1ccccc1",
"COc1cc(-c2cc(CN3CCC(Nc4ccccc4)CC3)ccn2)cc(OC)c1OC"
]
} | 469 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "469",
"role": "assistant"
}
] |
658 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=N][Ring1][Branch2]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][B][Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]",
"[Na+1]",
"[Na+1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][C][Branch1][C][Cl][=N][Ring2][Ring1][C]"
],
"smiles": [
"C1CCOC1",
"COC(=O)c1cc(Cl)nc(Cl)n1",
"O=C([O-])[O-]",
"OB(O)c1cccc(OC(F)(F)F)c1",
"[Na+]",
"[Na+]",
"COC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)nc(Cl)n1"
]
} | 884 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "884",
"role": "assistant"
}
] |
659 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][Branch1][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring1][=N][=O][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O][C]",
"[O]",
"[S][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[H-1]",
"[Na+1]",
"[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][Branch1][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring1][=N][=O][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O]"
],
"smiles": [
"CN(C)C=O",
"COc1cc2ncnc(N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)c2cc1OC",
"O",
"Sc1ccccc1",
"[H-]",
"[Na+]",
"COc1cc2ncnc(N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)c2cc1O"
]
} | 48 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "48",
"role": "assistant"
}
] |
660 | {
"selfies": [
"[C][=O]",
"[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]",
"[C][O][C][=C][C][=C][Branch2][Branch1][C][C][C][C][C][N][Branch2][Ring2][Ring2][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring2][C][C][N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][C]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O]",
"[Cl-1]",
"[Na+1]",
"[Na+1]",
"[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][C][C][C][N][Branch2][Ring2][Ring2][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring2][C][C][N][Ring2][Ring1][#Branch2][C][C][=C][Ring2][Ring2][Ring1]"
],
"smiles": [
"C=O",
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"COc1ccc(CCC2CN(C3=Nc4cc(F)ccc4Nc4ccc(C(F)(F)F)cc43)CCN2)cc1",
"ClCCl",
"O=C(O)CCC(=O)O",
"[Cl-]",
"[Na+]",
"[Na+]",
"COc1ccc(CCC2CN(C3=Nc4cc(F)ccc4Nc4ccc(C(F)(F)F)cc43)CCN2C)cc1"
]
} | 217 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "217",
"role": "assistant"
}
] |
661 | {
"selfies": [
"[C][#C][C][C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][O]",
"[Cl][C][Cl]",
"[O][=Cr][=Branch1][C][=O][Branch1][C][O-1][O][Cr][=Branch1][C][=O][=Branch1][C][=O][O-1]",
"[C][=C][C][=NH1+1][C][=C][Ring1][=Branch1]",
"[C][=C][C][=NH1+1][C][=C][Ring1][=Branch1]",
"[C][#C][C][C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=O]"
],
"smiles": [
"C#CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)CO",
"ClCCl",
"O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-]",
"c1cc[nH+]cc1",
"c1cc[nH+]cc1",
"C#CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C=O"
]
} | 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 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": "142",
"role": "assistant"
}
] |
662 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]",
"[C][O]",
"[Pd]",
"[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N]"
],
"smiles": [
"CCOC(=O)c1cnn(C)c1Nc1ccccc1[N+](=O)[O-]",
"CO",
"[Pd]",
"CCOC(=O)c1cnn(C)c1Nc1ccccc1N"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the 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": "1",
"role": "assistant"
}
] |
663 | {
"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][O][C][=Branch1][C][=O][C][C][N][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][O][C][=Branch1][C][=O][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"COC(=O)C1CNCC(C(=O)OC)C1",
"O=C([O-])O",
"[Na+]",
"COC(=O)C1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1"
]
} | 694 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "694",
"role": "assistant"
}
] |
664 | {
"selfies": [
"[Cl]",
"[C][N][C][=C][Branch1][C][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][=C][C][Ring1][S][=O]",
"[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][C][C][Ring1][Ring1]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][N][C][=C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][=C][C][Ring2][Ring1][=Branch1][=O]"
],
"smiles": [
"Cl",
"Cn1cc(N)c(Nc2ccc(I)cc2F)cc1=O",
"O=S(=O)(Cl)C1CC1",
"c1ccncc1",
"Cn1cc(NS(=O)(=O)C2CC2)c(Nc2ccc(I)cc2F)cc1=O"
]
} | 812 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "812",
"role": "assistant"
}
] |
665 | {
"selfies": [
"[C][C][C][C][C][=N][C][=C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][N][Ring1][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][C][C][C][=N][C][=C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][N][Ring1][N][C][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#C]"
],
"smiles": [
"CCCCc1nc2c(C)ccc(OC)c2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1",
"ClCCl",
"O=C(O)C(F)(F)F",
"CCCCc1nc2c(C)ccc(OC)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1"
]
} | 752 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "752",
"role": "assistant"
}
] |
666 | {
"selfies": [
"[C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][Cl][S][C][=Ring2][Ring1][Branch1][Ring2][Ring1][O]"
],
"smiles": [
"C1CCOC1",
"CC(=O)NCCN",
"CCN(C(C)C)C(C)C",
"CN(C)C(=O)c1ccc(N(C)C(=O)c2cc3c(s2)-c2ccc(C(=O)O)cc2OCC3)c(Cl)c1",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"F[P-](F)(F)(F)(F)F",
"CC(=O)NCCNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2"
]
} | 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": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
667 | {
"selfies": [
"[C][C][#N]",
"[C][N]",
"[C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][Ring1][N][C][=N][Ring1][=Branch2]",
"[Cl][C][=N][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=N][Ring1][Branch2]",
"[O]",
"[O][=C][Branch1][C][O-1][O]",
"[K+1]",
"[C][N][C][=N][C][Branch1][Ring1][N][C][=N][C][Branch1][Ring1][N][C][=N][Ring1][#Branch2]"
],
"smiles": [
"CC#N",
"CN",
"CNc1nc(Cl)nc(NC)n1",
"Clc1nc(Cl)nc(Cl)n1",
"O",
"O=C([O-])O",
"[K+]",
"CNc1nc(NC)nc(NC)n1"
]
} | 578 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "578",
"role": "assistant"
}
] |
668 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][C][Br][=C][Ring1][Branch2]",
"[C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][Branch1][=C][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][=C][Branch1][C][C][NH1][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch1]",
"[K+1]",
"[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][N][C][Branch1][C][C][=C][Branch1][=C][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][=C]"
],
"smiles": [
"CC(C)(C)[O-]",
"CN(C)C=O",
"COc1cccc(CBr)c1",
"Cc1cccc(-n2c(-c3ccc4ncnn4c3)c(C)[nH]c2=O)c1",
"[K+]",
"COc1cccc(Cn2c(C)c(-c3ccc4ncnn4c3)n(-c3cccc(C)c3)c2=O)c1"
]
} | 593 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "593",
"role": "assistant"
}
] |
669 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Ring1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O]",
"[Pd]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][C][Ring1][P]"
],
"smiles": [
"CC(C)(C)OC(=O)NCC1CCN(c2ncc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1",
"CCOC(C)=O",
"CO",
"[Pd]",
"CC(C)(C)OC(=O)NCC1CCN(c2ncc(S(C)(=O)=O)cc2N)CC1"
]
} | 269 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "269",
"role": "assistant"
}
] |
670 | {
"selfies": [
"[C][O]",
"[O]",
"[O][=C][C][=C][Branch2][Ring2][Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Branch1][C][F][=C][Ring1][P][C][C][C][Ring2][Ring1][=C]",
"[BH4-1]",
"[Cl-1]",
"[NH4+1]",
"[Na+1]",
"[O][C][C][=C][Branch2][Ring2][Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Branch1][C][F][=C][Ring1][P][C][C][C][Ring2][Ring1][=C]"
],
"smiles": [
"CO",
"O",
"O=C1C=C(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)c(F)c2)CCC1",
"[BH4-]",
"[Cl-]",
"[NH4+]",
"[Na+]",
"OC1C=C(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)c(F)c2)CCC1"
]
} | 288 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "288",
"role": "assistant"
}
] |
671 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[O]",
"[O][=C][Branch1][C][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCOC(C)=O",
"NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1",
"O",
"O=C(Cl)Cc1ccccc1",
"O=C([O-])O",
"[Na+]",
"O=C(Cc1ccccc1)NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1"
]
} | 45 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "45",
"role": "assistant"
}
] |
672 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][Cl]",
"[N][C][C][C][C][Branch2][Ring2][=Branch2][N][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch2][C][Ring2][Ring1][N]",
"[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring2][=Branch2][N][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch2][C][Ring2][Ring1][N]"
],
"smiles": [
"CC(C)(C)C(=O)Cl",
"NCC1CC(n2cc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)C1",
"CC(C)(C)C(=O)NCC1CC(n2cc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)C1"
]
} | 45 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "45",
"role": "assistant"
}
] |
673 | {
"selfies": [
"[C][O][C][C][=C][Branch1][Ring1][C][N][O][N][=Ring1][#Branch1]",
"[C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][C][=C][Ring1][=Branch2][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Branch1][Cl]",
"[C][O][C][C][=C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring2][Ring1][Ring2][O][N][=Ring2][Ring1][=N]"
],
"smiles": [
"COc1cc(CN)on1",
"Cc1cc(-c2cc(C(=O)O)ncc2OCC(F)(F)F)ccc1Cl",
"COc1cc(CNC(=O)c2cc(-c3ccc(Cl)c(C)c3)c(OCC(F)(F)F)cn2)on1"
]
} | 137 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "137",
"role": "assistant"
}
] |
674 | {
"selfies": [
"[C][O]",
"[C][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][Ring1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl]",
"[C][N][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C]"
],
"smiles": [
"CO",
"CC1C(N(C)C(=O)OC(C)(C)C)CCCN1C(=O)OCc1ccccc1",
"Cl",
"CNC1CCCN(C(=O)OCc2ccccc2)C1C"
]
} | 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 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": "575",
"role": "assistant"
}
] |
675 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][C][O][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2]",
"[Cl][C][Cl]",
"[C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2]"
],
"smiles": [
"CCN(CC)CC",
"CS(=O)(=O)Cl",
"CC(OCc1ccccc1)C(CCO)n1cnc(C(N)=O)c1",
"ClCCl",
"CC(OCc1ccccc1)C(CCOS(C)(=O)=O)n1cnc(C(N)=O)c1"
]
} | 0 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "0",
"role": "assistant"
}
] |
676 | {
"selfies": [
"[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N]",
"[C][O]",
"[Ni]",
"[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]"
],
"smiles": [
"CC(C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1",
"CO",
"[Ni]",
"CC(C)c1ccc(N)c(C(F)(F)F)c1"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
677 | {
"selfies": [
"[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C]",
"[O][=C][Branch2][Ring1][O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch2][Ring1][O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C]"
],
"smiles": [
"NS(=O)(=O)c1ccc(Cl)c(NC(=O)OCc2ccccc2)c1",
"O=C(Nc1cc(Cl)ccc1C(=O)OCc1ccccc1)Oc1ccccc1",
"O=C(Nc1cc(Cl)ccc1C(=O)OCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(NC(=O)OCc2ccccc2)c1"
]
} | 690 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "690",
"role": "assistant"
}
] |
678 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Branch1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring1][=N][C][=N][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][C][Branch1][C][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][Ring1][S][=C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring2][C]",
"[C][O]",
"[O]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=N][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][C][Branch1][C][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][Ring1][S]"
],
"smiles": [
"CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)c(-c3nn4c(C5CCCC5)nc(C)c4c(=O)[nH]3)c2)CC1",
"CO",
"O",
"O",
"[Na+]",
"[OH-]",
"CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1"
]
} | 7 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "7",
"role": "assistant"
}
] |
679 | {
"selfies": [
"[C][C][O][C][C]",
"[Cl][C][Cl]",
"[O][=Cr][=Branch1][C][=O][Branch1][C][O-1][Cl]",
"[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][I]",
"[C][=C][C][=NH1+1][C][=C][Ring1][=Branch1]",
"[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][I]"
],
"smiles": [
"CCOCC",
"ClCCl",
"O=[Cr](=O)([O-])Cl",
"OCc1ccccc1I",
"c1cc[nH+]cc1",
"O=Cc1ccccc1I"
]
} | 179 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "179",
"role": "assistant"
}
] |
680 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][#Branch1]",
"[Li+1]",
"[OH1-1]",
"[C][C][C][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][C][=Ring1][Branch2][Ring1][O]"
],
"smiles": [
"C1CCOC1",
"CCO",
"CCOC(=O)c1cc2c([nH]1)C(C)CC2",
"[Li+]",
"[OH-]",
"CC1CCc2cc(C(=O)O)[nH]c21"
]
} | 171 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "171",
"role": "assistant"
}
] |
681 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[F][C][=C][C][Branch1][C][Br][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C]",
"[Li][C][C][C][C]",
"[O][=C][C][=C][C][Branch1][C][F][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C]"
],
"smiles": [
"C1CCOC1",
"CN(C)C=O",
"Fc1cc(Br)cc(OCc2ccccc2)c1",
"[Li]CCCC",
"O=Cc1cc(F)cc(OCc2ccccc2)c1"
]
} | 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": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "638",
"role": "assistant"
}
] |
682 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][N]",
"[C][O]",
"[Pd]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCc2cc([N+](=O)[O-])ccc21",
"CO",
"[Pd]",
"CC(C)(C)OC(=O)N1CCc2cc(N)ccc21"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
683 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]",
"[C][O][C][=Branch1][C][=O][C][C][Branch1][N][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C]",
"[Cl][C][Cl]",
"[N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Na+1]",
"[C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][O]"
],
"smiles": [
"CC(=O)O",
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"COC(=O)CC1(N2CCC(=O)CC2)CN(C(=O)OC(C)(C)C)C1",
"ClCCl",
"NC1CC1c1ccccc1",
"[Na+]",
"COC(=O)CC1(N2CCC(NC3CC3c3ccccc3)CC2)CN(C(=O)OC(C)(C)C)C1"
]
} | 236 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "236",
"role": "assistant"
}
] |
684 | {
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C]"
],
"smiles": [
"CO",
"COC(=O)c1cccc(OCCN2CCCC2)c1",
"O",
"[Na+]",
"[OH-]",
"O=C(O)c1cccc(OCCN2CCCC2)c1"
]
} | 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": "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": "247",
"role": "assistant"
}
] |
685 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][P][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][O][C][C]",
"[N][#C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][#N]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][B][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cs+1]",
"[Cs+1]",
"[Pd]",
"[Pd]",
"[N][#C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][#N]"
],
"smiles": [
"CC(C)(C)P(C(C)(C)C)C(C)(C)C",
"CCOCC",
"N#Cc1ccc(I)cc1C#N",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C([O-])[O-]",
"OB(O)c1ccccc1",
"[Cs+]",
"[Cs+]",
"[Pd]",
"[Pd]",
"N#Cc1ccc(-c2ccccc2)cc1C#N"
]
} | 855 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "855",
"role": "assistant"
}
] |
686 | {
"selfies": [
"[C][C][O]",
"[C][C][O-1]",
"[C][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1]",
"[O]",
"[Na+1]",
"[C][C][O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]"
],
"smiles": [
"CCO",
"CC[O-]",
"Cc1ccc(CCl)cc1[N+](=O)[O-]",
"O",
"[Na+]",
"CCOCc1ccc(C)c([N+](=O)[O-])c1"
]
} | 208 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "208",
"role": "assistant"
}
] |
687 | {
"selfies": [
"[C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1]",
"[C][N][C][C][O][C]",
"[C][S][Branch1][C][C][=O]",
"[O]",
"[C][O][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][C][Branch1][C][C][C][#N][C][=N][Ring1][#Branch2]"
],
"smiles": [
"CC(C#N)c1ccc(Cl)nc1",
"CNCCOC",
"CS(C)=O",
"O",
"COCCN(C)c1ccc(C(C)C#N)cn1"
]
} | 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": "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": "220",
"role": "assistant"
}
] |
688 | {
"selfies": [
"[C][C][C][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1]",
"[C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]",
"[C][C][O]",
"[C][C][O-1]",
"[Na+1]",
"[Ni]",
"[C][C][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1]"
],
"smiles": [
"CCCC1CCC(=O)CC1",
"CCCc1ccc(O)cc1",
"CCO",
"CC[O-]",
"[Na+]",
"[Ni]",
"CCCC1CCC(O)CC1"
]
} | 91 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "91",
"role": "assistant"
}
] |
689 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][N][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[Cl][C][Cl]",
"[C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][S][Branch1][C][C][=Branch1][C][=O][=O]"
],
"smiles": [
"CC(C)(N)C#N",
"CCN(CC)CC",
"CS(=O)(=O)Cl",
"ClCCl",
"CC(C)(C#N)NS(C)(=O)=O"
]
} | 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": "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": "493",
"role": "assistant"
}
] |
690 | {
"selfies": [
"[C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][C][C][C][N][C][C][Ring1][=Branch1]",
"[O][=C][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][#C]",
"[C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][C][C][C][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][#C][C][C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"Cc1ccc(NC(=O)C(C)C)cc1C1CCNCC1",
"O=Cc1ccc(Oc2ccc(F)c(F)c2)cc1",
"Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1"
]
} | 567 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "567",
"role": "assistant"
}
] |
691 | {
"selfies": [
"[C][=C][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cl-1]",
"[Na+1]",
"[Na+1]",
"[Pd+2]",
"[C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"C=Cc1cc(C)n(-c2ccccc2)c1C",
"CC(=O)[O-]",
"CC(=O)[O-]",
"CCCC[N+](CCCC)(CCCC)CCCC",
"CN(C)C=O",
"CN(C)c1ccc2cc(Br)ccc2c1",
"O=C([O-])[O-]",
"[Cl-]",
"[Na+]",
"[Na+]",
"[Pd+2]",
"Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3c2)c(C)n1-c1ccccc1"
]
} | 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": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "539",
"role": "assistant"
}
] |
692 | {
"selfies": [
"[Br][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1]",
"[Pd]",
"[C][=C][C][=C][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N]",
"[Br][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"Brc1ccc(Br)nc1",
"[Pd]",
"c1ccc(CC2CCNCC2)cc1",
"Brc1ccc(N2CCC(Cc3ccccc3)CC2)nc1"
]
} | 647 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "647",
"role": "assistant"
}
] |
693 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][C][Ring1][#Branch1]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O]",
"[O]",
"[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCCC(N)C1",
"CCN(C(C)C)C(C)C",
"CCOC(=O)c1cnc(Cl)c(Cl)c1",
"CCOC(C)=O",
"CN1CCN(C)C1=O",
"O",
"CCOC(=O)c1cnc(NC2CCCN(C(=O)OC(C)(C)C)C2)c(Cl)c1"
]
} | 70 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "70",
"role": "assistant"
}
] |
694 | {
"selfies": [
"[C][C][O][C][C]",
"[O][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]"
],
"smiles": [
"CCOCC",
"O=C(O)Cc1c[nH]c2ccccc12",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"OCCc1c[nH]c2ccccc12"
]
} | 231 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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>",
"role": "user"
},
{
"content": "231",
"role": "assistant"
}
] |
695 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][S][C][#C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][P]",
"[C][O]",
"[Cl]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][#C][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"CCOC(=O)CCc1ccc(C#Cc2ccc(OCC)cc2)cc1",
"CO",
"Cl",
"O",
"[Na+]",
"[OH-]",
"CCOc1ccc(C#Cc2ccc(CCC(=O)O)cc2)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": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "7",
"role": "assistant"
}
] |
696 | {
"selfies": [
"[C][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][C][Ring1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]",
"[C][C][SiH1][Branch1][Ring1][C][C][C][C]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][Branch1][C][C][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][C][Ring1][#C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)C(O)c2cc(S(C)(=O)=O)ccc2NC1c1cccc([N+](=O)[O-])c1",
"CC[SiH](CC)CC",
"O=C(O)C(F)(F)F",
"CC1(C)Cc2cc(S(C)(=O)=O)ccc2NC1c1cccc([N+](=O)[O-])c1"
]
} | 447 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "447",
"role": "assistant"
}
] |
697 | {
"selfies": [
"[C][C][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=C]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[K+1]",
"[K+1]",
"[F][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"CCCCCC",
"CCOC(C)=O",
"CN(C)C=O",
"ClCc1cccc(Oc2ccnc(Cl)c2)n1",
"O=C([O-])[O-]",
"Oc1ccc(F)cc1",
"[K+]",
"[K+]",
"Fc1ccc(OCc2cccc(Oc3ccnc(Cl)c3)n2)cc1"
]
} | 616 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "616",
"role": "assistant"
}
] |
698 | {
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1]",
"[C][C][=C][C][Branch2][Ring1][N][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][N][=Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][Cl]",
"[Cl]",
"[C][C][=C][C][Branch2][Ring2][P][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][Ring2][Ring1][C][N][=Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][#C][Cl]"
],
"smiles": [
"CS(=O)(=O)c1cccc(N)c1",
"Cc1cc(-c2cc(C(F)F)n3ncc(C(=O)O)c3n2)ccc1Cl",
"Cl",
"Cc1cc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(S(C)(=O)=O)c4)c3n2)ccc1Cl"
]
} | 969 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "969",
"role": "assistant"
}
] |
699 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[N]",
"[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][O][C][C][O][Ring1][O]",
"[O]",
"[C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N]",
"[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring2][O][C][C][O][Ring2][Ring1][=Branch1]"
],
"smiles": [
"C1COCCO1",
"CCN(CC)CC",
"N",
"NS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2",
"O",
"c1cnc(N2CCNCC2)nc1",
"NS(=O)(=O)c1cc2c(c(C(=O)N3CCN(c4ncccn4)CC3)c1)OCCO2"
]
} | 44 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "44",
"role": "assistant"
}
] |
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