id
int64 0
360k
| molecules
dict | ground_truth
stringclasses 1k
values | messages
listlengths 3
3
|
|---|---|---|---|
0 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]",
"[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][N][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][Branch1][C][C][C]",
"[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][N][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)NCC(=O)NCC(=O)O",
"CCCCCCCCC=CCCCCCCCC(=O)N(CCCCCCCCCCCCCC)C1(N)OC(CO)C(O)C(O)C1C(=O)C(N)CC(C)C",
"CCCCCCCCC=CCCCCCCCC(=O)N(CCCCCCCCCCCCCC)C1(N)OC(CO)C(O)C(O)C1C(=O)C(CC(C)C)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C"
]
} | 645 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "645",
"role": "assistant"
}
] |
1 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][C][=Ring1][P][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P]",
"[C][C][O]",
"[Pd]",
"[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CCN(CC)CCOc1ccc(Cn2c3ccc(OC)cc3c3oc4cc(OCc5ccccc5)ccc4c32)cc1",
"CCO",
"[Pd]",
"CCN(CC)CCOc1ccc(Cn2c3ccc(OC)cc3c3oc4cc(O)ccc4c32)cc1"
]
} | 23 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "23",
"role": "assistant"
}
] |
2 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=N][N][=C][C][=C][C][Branch2][Branch1][=Branch2][O][C][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][N][=C][C][Branch1][Branch1][O][C][C][O][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][P][=C][N][Ring2][Ring2][O][Ring2][Ring2][Branch2]",
"[Cl][C][Cl]",
"[C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=N][N][=C][C][=C][C][Branch2][Branch1][P][O][C][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][N][=C][C][Branch1][=N][O][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Branch1][=C][N][Ring2][Ring2][#C][Ring2][Ring2][N]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CS(=O)(=O)Cl",
"CC1CCCC(C)N1c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cncc(OCCO)c4)c4ccccc43)cn12",
"ClCCl",
"CC1CCCC(C)N1c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cncc(OCCOS(C)(=O)=O)c4)c4ccccc43)cn12"
]
} | 0 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "0",
"role": "assistant"
}
] |
3 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][N][C][=C][C][Branch1][C][N][=N][Ring1][=Branch1]",
"[C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]",
"[O][=C][C][C][C][Branch2][Ring1][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2]",
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][N][C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)OCCn1ccc(N)n1",
"Cc1cccc(C)n1",
"ClCCl",
"O=C(Cl)C(=O)Cl",
"O=C1CCC(CC(C(=O)O)c2cccc(C(F)(F)F)c2)C1",
"CC(C)(C)[Si](C)(C)OCCn1ccc(NC(=O)C(CC2CCC(=O)C2)c2cccc(C(F)(F)F)c2)n1"
]
} | 795 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "795",
"role": "assistant"
}
] |
4 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O]",
"[C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Br]",
"[C][Si][Branch1][C][C][Branch1][C][C][C][=N+1][=N-1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch2][Cl]"
],
"smiles": [
"CCOC(C)=O",
"CO",
"COc1cc(C(=O)O)c(Cl)cc1Br",
"C[Si](C)(C)C=[N+]=[N-]",
"COC(=O)c1cc(OC)c(Br)cc1Cl"
]
} | 195 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "195",
"role": "assistant"
}
] |
5 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][C][N][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][O][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Ring2]",
"[Cl]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][N][C][C][Ring1][=Branch1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][O]"
],
"smiles": [
"C1COCCO1",
"COC(=O)CCc1ccccc1OCCOC1CNCCC1c1ccc(OCCCOCc2ccccc2OC)cc1",
"Cl",
"[Na+]",
"[OH-]",
"COc1ccccc1COCCCOc1ccc(C2CCNCC2OCCOc2ccccc2CCC(=O)O)cc1"
]
} | 88 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "88",
"role": "assistant"
}
] |
6 | {
"selfies": [
"[C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][C][=Ring2][Ring1][S][C]"
],
"smiles": [
"Br[P+](N1CCCC1)(N1CCCC1)N1CCCC1",
"CCCc1cnn(C)c1-c1cc(C(=O)O)sc1C",
"CCN(C(C)C)C(C)C",
"ClCCl",
"F[P-](F)(F)(F)(F)F",
"NC(Cc1ccccc1C(F)(F)F)CN1C(=O)c2ccccc2C1=O",
"CCCc1cnn(C)c1-c1cc(C(=O)NC(Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)sc1C"
]
} | 736 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "736",
"role": "assistant"
}
] |
7 | {
"selfies": [
"[C][=C][Branch1][C][C][C]",
"[C][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#C]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][O]",
"[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1]",
"[Mg+2]",
"[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]"
],
"smiles": [
"C=C(C)C",
"Cc1ccc(-c2ccccc2C(=O)O)cc1",
"Cc1ccccc1",
"O",
"O=S(=O)(O)O",
"O=S(=O)([O-])[O-]",
"[Mg+2]",
"Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1"
]
} | 511 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "511",
"role": "assistant"
}
] |
8 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][N][C][C][C][C][Ring1][Branch2]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]",
"[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][C][Ring2][Ring1][Ring2]"
],
"smiles": [
"COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN)CCCC1",
"O=C(Cl)c1cccc(C(F)(F)F)c1",
"COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)c2cccc(C(F)(F)F)c2)CCCC1"
]
} | 271 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "271",
"role": "assistant"
}
] |
9 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][S][C][C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S]",
"[Cl][C][Cl]",
"[O][=C][Branch1][Ring1][O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]",
"[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][P]"
],
"smiles": [
"COc1ccc(SCC(O)C2CCCN2C(=O)C2CCCN2C(=O)OCc2ccccc2)cc1",
"ClCCl",
"O=C(OO)c1cccc(Cl)c1",
"COc1ccc(S(=O)CC(O)C2CCCN2C(=O)C2CCCN2C(=O)OCc2ccccc2)cc1"
]
} | 500 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "500",
"role": "assistant"
}
] |
10 | {
"selfies": [
"[C][O]",
"[C][O][C][=C][C][=C][C][Branch2][Branch1][#Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][S][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=C][Ring2][Ring2][#Branch1][O][C]",
"[CH0]",
"[Pd]",
"[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][C][N][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=C][Ring2][Ring1][=N][O][C]"
],
"smiles": [
"CO",
"COc1cccc(CC2CN(C(=O)OCc3ccccc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OC",
"[C]",
"[Pd]",
"COc1cccc(CC2CNCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OC"
]
} | 428 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "428",
"role": "assistant"
}
] |
11 | {
"selfies": [
"[C][C][C][N][C][C][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=C][Ring1][N][C][Ring1][#C][=O]",
"[C][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][Branch1][C][Cl][=N][Ring1][#Branch2]",
"[C][C][C][N][C][C][=N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Ring1][=C][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O]"
],
"smiles": [
"CCCN1Cc2nc3c(Br)cccc3c(N)c2C1=O",
"Cc1ccc(B(O)O)c(Cl)n1",
"CCCN1Cc2nc3c(-c4ccc(C)nc4Cl)cccc3c(N)c2C1=O"
]
} | 883 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "883",
"role": "assistant"
}
] |
12 | {
"selfies": [
"[C][C][#N]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][C][C][Ring1][Branch1][C][Ring1][Branch2]",
"[C][O][C][=C][C][=C][Branch2][Ring1][=N][O][C][Branch1][=N][C][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2][O][C]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]",
"[Cs+1]",
"[C][O][C][=C][C][=C][Branch2][Ring2][S][O][C][Branch2][Ring1][#C][C][C][C][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][Ring1][#C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring2][C][O][C]"
],
"smiles": [
"CC#N",
"CC(C)(C)OC(=O)N1CC2CNCC2C1",
"COc1ccc(OC(CCCOS(C)(=O)=O)c2ccc(C#N)cc2)cc1OC",
"O=C([O-])[O-]",
"[Cs+]",
"[Cs+]",
"COc1ccc(OC(CCCN2CC3CN(C(=O)OC(C)(C)C)CC3C2)c2ccc(C#N)cc2)cc1OC"
]
} | 496 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "496",
"role": "assistant"
}
] |
13 | {
"selfies": [
"[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[F][B-1][Branch1][C][F][Branch1][C][F][F]",
"[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1]",
"[O]",
"[O][=P][Branch1][C][O-1][Branch1][C][O-1][O-1]",
"[O][B][Branch1][C][O][C][C][C][Ring1][Ring1]",
"[K+1]",
"[K+1]",
"[K+1]",
"[Pd+2]",
"[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"C1CCC(P(C2CCCCC2)C2CCCCC2)CC1",
"CC(=O)[O-]",
"CC(=O)[O-]",
"Cc1ccccc1",
"F[B-](F)(F)F",
"N#Cc1ccc(OCC23CC4CC(CC(C4)C2)C3)c(Br)c1",
"O",
"O=P([O-])([O-])[O-]",
"OB(O)C1CC1",
"[K+]",
"[K+]",
"[K+]",
"[Pd+2]",
"N#Cc1ccc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1"
]
} | 956 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "956",
"role": "assistant"
}
] |
14 | {
"selfies": [
"[C][O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring2][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C]",
"[O][=C][Branch1][C][O][C][N][C][=C][N][=C][Ring1][Branch1]",
"[C][O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][=C][=C][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"COc1c(C(C)(C)C)cc(-c2nc(C3CCNCC3)cs2)cc1C(C)(C)C",
"O=C(O)Cn1ccnc1",
"COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4ccnc4)CC3)cs2)cc1C(C)(C)C"
]
} | 146 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "146",
"role": "assistant"
}
] |
15 | {
"selfies": [
"[C][#C][C][N][C][C][C][C][Ring1][Branch1]",
"[O][=C][C][C][=C][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][N][=C][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch2]",
"[O][=C][C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][#C][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][#C]"
],
"smiles": [
"C#CCN1CCCC1",
"O=C1Cc2cnc(Nc3cccc(I)c3)nc2-c2ccc(Cl)cc2N1",
"O=C1Cc2cnc(Nc3cccc(C#CCN4CCCC4)c3)nc2-c2ccc(Cl)cc2N1"
]
} | 664 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "664",
"role": "assistant"
}
] |
16 | {
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][C][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][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][=C][Ring1][=Branch1][C]",
"[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]",
"[Li][C][C][C][C]",
"[Pd]",
"[C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]",
"[C][C][C][C][C][C][C][C][C][C][C][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][Branch1]"
],
"smiles": [
"CCCCCCCCCCC1(CCCCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21",
"Cc1ccccc1",
"Cc1ccccc1P(c1ccccc1C)c1ccccc1C",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"[Li]CCCC",
"[Pd]",
"c1ccc(Nc2ccccc2)cc1",
"CCCCCCCCCCC1(CCCCCCCCCC)c2cc(Br)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21"
]
} | 894 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "894",
"role": "assistant"
}
] |
17 | {
"selfies": [
"[C][O][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][Cl]",
"[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][S]",
"[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][O][C][=N][Ring2][Ring1][#Branch1][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring2][#Branch1]"
],
"smiles": [
"COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Cl)ncc1Cl",
"COc1cc2c(cc1N)CCN(CCS(C)(=O)=O)CC2",
"COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCN(C)CC4)cc3OC)n1)CCN(CCS(C)(=O)=O)CC2"
]
} | 808 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "808",
"role": "assistant"
}
] |
18 | {
"selfies": [
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][C][O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][N][C]",
"[Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][C][=C][C][=N][C][NH1][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=N][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1]",
"[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=N][C][NH1][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=N][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1]"
],
"smiles": [
"CCN=C=NCCCN(C)C",
"CCO",
"CN(C)c1ccncc1",
"CNC",
"Cl",
"ClCCl",
"O=C(O)Cc1ccnc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc12",
"CN(C)C(=O)Cc1ccnc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc12"
]
} | 146 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "146",
"role": "assistant"
}
] |
19 | {
"selfies": [
"[C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][N][Branch1][Ring1][C][O][C][O][C][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Cl]",
"[O][=C][Branch1][C][Cl][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][C][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F",
"CCOC(C)=O",
"Cl",
"O=C(Cl)OCc1ccccc1",
"O=C([O-])O",
"[Na+]",
"CCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)OCc2ccccc2)cc1C(F)(F)F"
]
} | 479 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "479",
"role": "assistant"
}
] |
20 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]",
"[N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S]"
],
"smiles": [
"COC(=O)C=Cc1ccc(C=O)cc1",
"NCCc1ccccn1",
"COC(=O)C=Cc1ccc(CNCCc2ccccn2)cc1"
]
} | 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": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "468",
"role": "assistant"
}
] |
21 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C]"
],
"smiles": [
"CC(=O)OC(C)=O",
"CC(C)(C)OC(=O)NCC1CC1c1cccc(N)c1",
"CN(C)c1ccncc1",
"ClCCl",
"CC(=O)Nc1cccc(C2CC2CNC(=O)OC(C)(C)C)c1"
]
} | 6 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "6",
"role": "assistant"
}
] |
22 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[N]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S]"
],
"smiles": [
"CC(C)(C)OC(=O)N(CCC(=O)O)C1CCN(C(=O)OCc2ccccc2)CC1",
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"N",
"On1nnc2ccccc21",
"CC(C)(C)OC(=O)N(CCC(N)=O)C1CCN(C(=O)OCc2ccccc2)CC1"
]
} | 313 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "313",
"role": "assistant"
}
] |
23 | {
"selfies": [
"[C][C][#N]",
"[C][C][O][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][=N][O][C][C]",
"[Cl]",
"[N][#C][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=O][C][Ring1][#Branch2][=C][Ring1][=C]"
],
"smiles": [
"CC#N",
"CCOC(Cn1c(=O)ccc2ccc(C#N)cc21)OCC",
"Cl",
"N#Cc1ccc2ccc(=O)n(CC=O)c2c1"
]
} | 409 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "409",
"role": "assistant"
}
] |
24 | {
"selfies": [
"[C][C][C][=C][C][Branch2][Ring2][O][C][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][C][Ring2][Ring1][C][C][=Branch1][C][=O][O][=C][C][Branch1][C][C][=C][Ring2][Ring1][P][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][O]",
"[H][H]",
"[Pd]",
"[C][C][C][=C][C][Branch2][Ring2][O][C][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][C][Ring2][Ring1][C][C][=Branch1][C][=O][O][=C][C][Branch1][C][C][=C][Ring2][Ring1][P][O]"
],
"smiles": [
"CCc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1OCc1ccccc1",
"CO",
"[H][H]",
"[Pd]",
"CCc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O"
]
} | 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": "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": "23",
"role": "assistant"
}
] |
25 | {
"selfies": [
"[Br][B][Branch1][C][Br][Br]",
"[C][O]",
"[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][N][N][C][Branch1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N]",
"[Cl][C][Cl]",
"[C][C][C][C][C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#Branch2]"
],
"smiles": [
"BrB(Br)Br",
"CO",
"COc1ccc2c(c1)CC(N1C(C)CCC1C)C2",
"ClCCl",
"CC1CCC(C)N1C1Cc2ccc(O)cc2C1"
]
} | 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": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "48",
"role": "assistant"
}
] |
26 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]",
"[Cl][C][Cl]",
"[N][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O]",
"[O][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][#C]"
],
"smiles": [
"CC(C)(C)OC(=O)CC(CCCC1CCCCC1)C(=O)O",
"ClCCl",
"N=C(CS(=O)(=O)c1ccccc1)NO",
"O=C(n1ccnc1)n1ccnc1",
"CC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(CS(=O)(=O)c2ccccc2)no1"
]
} | 924 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "924",
"role": "assistant"
}
] |
27 | {
"selfies": [
"[C][=C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O]",
"[O][=S][Branch1][C][Cl][Cl]",
"[C][=C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Cl]"
],
"smiles": [
"C=CCCOc1ccc(F)cc1CO",
"O=S(Cl)Cl",
"C=CCCOc1ccc(F)cc1CCl"
]
} | 81 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "81",
"role": "assistant"
}
] |
28 | {
"selfies": [
"[C][C][O]",
"[C][C][O][C][Branch1][C][C][=O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[Pd]",
"[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CCO",
"CCOC(C)=O",
"O=[N+]([O-])c1cccc2c1cnn2Cc1ccncc1",
"[Pd]",
"Nc1cccc2c1cnn2Cc1ccncc1"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
29 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][C][C][C][N][C][C][Ring1][#Branch1]",
"[Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][Ring2][Ring1][=Branch1]",
"[O-1][N+1][=C][C][=C][C][=C][Ring1][=Branch1][O]",
"[C][N][C][C][C][N][Branch2][Ring2][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][S]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCN=C=NCCCN(C)C",
"CN1CCCNCC1",
"Cl",
"ClCCl",
"O=C(O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21",
"[O-][n+]1ccccc1O",
"CN1CCCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1"
]
} | 146 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "146",
"role": "assistant"
}
] |
30 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=N][Ring1][O]",
"[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][O][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][O][Cl][C][=C][Ring2][Ring2][N]",
"[C][O][C][=N][C][=C][Branch2][Ring1][O][O][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Ring1][=N][Cl][C][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][O][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][O][Cl][C][=N][Ring2][Ring2][N]"
],
"smiles": [
"COC(=O)Nc1ccc(CCC(=O)O)cn1",
"COCCNC(=O)c1ccc(CCC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(OC)n4Cc3ccccn3)c2Cl)cc1",
"COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CN)c3Cl)cccc2n1Cc1ccccn1",
"COC(=O)Nc1ccc(CCC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(OC)n4Cc3ccccn3)c2Cl)cn1"
]
} | 133 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "133",
"role": "assistant"
}
] |
31 | {
"selfies": [
"[C][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N]",
"[C][N][C][C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N][C][C][Ring2][Ring2][Branch1]"
],
"smiles": [
"CN1CCC(N)CC1",
"O=C(O)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1",
"CN1CCC(NC(=O)c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cc2)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": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
32 | {
"selfies": [
"[C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][C][Branch1][C][N][=C][N][Branch1][Branch1][C][Ring1][S][=O][C][C][O][Ring1][#Branch1]",
"[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][C][C][C][O][C][Ring1][Ring2]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][O][C][Ring1][Ring2][=C][N][Branch1][=Branch1][C][Ring2][Ring1][=Branch2][=O][C][C][O][Ring1][#Branch1]"
],
"smiles": [
"Cc1c(Nc2ccc(I)cc2F)c(N)c2n(c1=O)CCO2",
"O=S(=O)(Cl)CCC1COC1",
"c1ccncc1",
"Cc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)CCC2COC2)c2n(c1=O)CCO2"
]
} | 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": "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": "812",
"role": "assistant"
}
] |
33 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C]",
"[Cl]",
"[BH4-1]",
"[Li+1]",
"[C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][C][O]"
],
"smiles": [
"C1CCOC1",
"COC(=O)Cc1cccc(Br)c1OC",
"Cl",
"[BH4-]",
"[Li+]",
"COc1c(Br)cccc1CCO"
]
} | 343 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "343",
"role": "assistant"
}
] |
34 | {
"selfies": [
"[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]",
"[C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1]",
"[F-1]",
"[C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][=N][Ring1][=C]"
],
"smiles": [
"CCCC[N+](CCCC)(CCCC)CCCC",
"Cc1ccc(-c2ccccc2)c(CO[Si](C)(C)C(C)(C)C)n1",
"[F-]",
"Cc1ccc(-c2ccccc2)c(CO)n1"
]
} | 708 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "708",
"role": "assistant"
}
] |
35 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][O][C][C][O][N][C][=Branch1][C][=N][N][=C][C][=C][Ring1][=C][Ring1][P]",
"[C][O]",
"[Cl]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[N][=C][Branch1][C][N][N][O][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][N][Ring1][Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CCOC(=O)CC(c1ccccc1)n1ccc2cc(OCCONC(=N)N)ccc21",
"CO",
"Cl",
"O",
"[Li+]",
"[OH-]",
"N=C(N)NOCCOc1ccc2c(ccn2C(CC(=O)O)c2ccccc2)c1"
]
} | 7 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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"
}
] |
36 | {
"selfies": [
"[Br][B][Branch1][C][Br][Br]",
"[C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Ring1][O][C][C][O][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[O][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][O][C][C][O][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"BrB(Br)Br",
"COc1cc(C(=O)CC(=O)c2ccccc2)c(OC)c2c1OCCO2",
"ClCCl",
"O=C(CC(=O)c1cc(O)c2c(c1O)OCCO2)c1ccccc1"
]
} | 20 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "20",
"role": "assistant"
}
] |
37 | {
"selfies": [
"[Cl][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch2][O][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Cl]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][C][C][C][Branch2][Ring1][Branch2][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1]"
],
"smiles": [
"Clc1ccc(C(OC2CCNCC2)c2ccccc2)cc1",
"O=[N+]([O-])c1ccccc1OCCCCl",
"O=[N+]([O-])c1ccccc1OCCCN1CCC(OC(c2ccccc2)c2ccc(Cl)cc2)CC1"
]
} | 138 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "138",
"role": "assistant"
}
] |
38 | {
"selfies": [
"[C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][C][C][=Branch1][C][=O][O]",
"[Cl]",
"[Cl][C][C][Cl]",
"[Cl][C][Cl]",
"[O][=C][O][C][C][=C][C][Branch1][O][C][C][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring1][P]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=O][C][C][Ring2][Ring1][C]"
],
"smiles": [
"C=Cc1cc(-n2cnnn2)ccc1CC(=O)O",
"Cl",
"ClCCCl",
"ClCCl",
"O=C1OCc2cc(CCN3CCNCC3)ccc21",
"On1nnc2ccccc21",
"C=Cc1cc(-n2cnnn2)ccc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1"
]
} | 146 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "146",
"role": "assistant"
}
] |
39 | {
"selfies": [
"[Br][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][O][B][Branch1][#Branch1][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Li][C][C][C][C]",
"[O][B][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N]"
],
"smiles": [
"Brc1cccc(N2CCOCC2)c1",
"C1CCOC1",
"CC(C)OB(OC(C)C)OC(C)C",
"Cc1ccccc1",
"[Li]CCCC",
"OB(O)c1cccc(N2CCOCC2)c1"
]
} | 832 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "832",
"role": "assistant"
}
] |
40 | {
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=S][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2]",
"[Na+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=S][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CO",
"COC(=O)c1ccc2c(=O)n(-c3ncc(Cl)cc3Cl)c(=S)[nH]c2c1",
"[Na+]",
"[OH-]",
"O=C(O)c1ccc2c(=O)n(-c3ncc(Cl)cc3Cl)c(=S)[nH]c2c1"
]
} | 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": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
41 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[Cl][C][C][Cl]",
"[Cl][C][Cl]",
"[C][=C][C][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCCCC1C(=O)O",
"CN(C)c1ccncc1",
"ClCCCl",
"ClCCl",
"c1ccc(CN2CCNCC2)cc1",
"CC(C)(C)OC(=O)N1CCCCC1C(=O)N1CCN(Cc2ccccc2)CC1"
]
} | 685 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "685",
"role": "assistant"
}
] |
42 | {
"selfies": [
"[C][=C][Branch1][C][C][C][=Branch1][C][=O][Cl]",
"[C][=C][C][=Branch1][C][=O][Cl]",
"[C][C][Branch1][Ring1][C][O][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]",
"[O][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]",
"[Li][C]",
"[Li][C][C][C][C]",
"[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"C=C(C)C(=O)Cl",
"C=CC(=O)Cl",
"CC(CO)CC(O)(C(F)(F)F)C(F)(F)F",
"OCCCC(O)(C(F)(F)F)C(F)(F)F",
"[Li]C",
"[Li]CCCC",
"C=CC(=O)OCC(C)CC(O)(C(F)(F)F)C(F)(F)F"
]
} | 320 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "320",
"role": "assistant"
}
] |
43 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][Cl]",
"[N][C][=Branch1][C][=O][C][=C][Branch1][C][N][S][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][C][=C][C][=C][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[N][C][=Branch1][C][=O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#C][C][C][C][C][Ring1][=Branch1]"
],
"smiles": [
"CN(C)C=O",
"ClCCl",
"NC(=O)c1c(N)sc2c1CCCC2",
"O=C(O)Cc1ccccc1",
"Oc1cccc2[nH]nnc12",
"On1nnc2ccccc21",
"NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2"
]
} | 882 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "882",
"role": "assistant"
}
] |
44 | {
"selfies": [
"[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=C][C][=C][C][Branch1][Ring1][C][Cl][=C][Ring1][Branch2]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]",
"[I-1]",
"[Li+1]",
"[Li+1]",
"[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][=Branch2][Br][=C][Ring2][Ring1][C]"
],
"smiles": [
"CCCC[N+](CCCC)(CCCC)CCCC",
"CCOC(C)=O",
"CN(C)C=O",
"COc1cccc(CCl)c1",
"O=C([O-])[O-]",
"O=Cc1cc(O)c(O)c(Br)c1",
"[I-]",
"[Li+]",
"[Li+]",
"COc1cccc(COc2c(O)cc(C=O)cc2Br)c1"
]
} | 49 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "49",
"role": "assistant"
}
] |
45 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][=O][NH1][Ring1][Branch2]",
"[O][=C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2]",
"[C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O][NH1][Ring2][Ring1][C]"
],
"smiles": [
"CCN(CC)CCCNC(=O)c1cc(C)c(C=O)[nH]1",
"O=C1Cc2cc(Br)ccc2N1",
"CCN(CC)CCCNC(=O)c1cc(C)c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]1"
]
} | 440 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "440",
"role": "assistant"
}
] |
46 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][S][Ring2][Ring1][Branch1]",
"[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][Ring1][O]",
"[O]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Na+1]",
"[Na+1]",
"[Pd]",
"[Pd]",
"[C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch2][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][O][Ring1][#C][C][=C][Ring2][Ring2][=Branch2][Ring2][Ring1][=C]"
],
"smiles": [
"C1COCCO1",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"CNC(=O)c1c(-c2ccnc(OC)c2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12",
"Fc1cccc2c1cc1n2COc2ccc(Cl)nc2-1",
"O",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C([O-])[O-]",
"[Na+]",
"[Na+]",
"[Pd]",
"[Pd]",
"CNC(=O)c1c(-c2ccnc(OC)c2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12"
]
} | 955 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "955",
"role": "assistant"
}
] |
47 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][Ring1][=Branch2]",
"[O][=C][Branch1][C][O-1][O]",
"[Fe]",
"[Na+1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][S][Ring1][#Branch1]"
],
"smiles": [
"CC(=O)O",
"CCO",
"COC(=O)c1cc(-c2ccco2)nc2ccc([N+](=O)[O-])cc12",
"O=C([O-])O",
"[Fe]",
"[Na+]",
"COC(=O)c1cc(-c2ccco2)nc2ccc(N)cc12"
]
} | 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>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
48 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Pd]",
"[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][S]"
],
"smiles": [
"CCN(CC)C(=O)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1",
"CCOC(C)=O",
"[Pd]",
"CCN(CC)C(=O)c1ccc(NCCc2ccccc2)c(N)c1"
]
} | 489 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "489",
"role": "assistant"
}
] |
49 | {
"selfies": [
"[C][#C][C][Branch1][C][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O]",
"[C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][=C][N][=C][C][=C][Ring1][S][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][#C][C][Branch1][C][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][Ring1][S][C][=C][N][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1]"
],
"smiles": [
"C#CC1(O)CCN(C)C1=O",
"COC(=O)c1nn(-c2cccc(I)c2)c2cnccc12",
"COC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2cnccc12"
]
} | 664 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "664",
"role": "assistant"
}
] |
50 | {
"selfies": [
"[C][C][O]",
"[Cl]",
"[O][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][Cl]",
"[BH4-1]",
"[Na+1]",
"[O][C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][Cl]"
],
"smiles": [
"CCO",
"Cl",
"O=Cc1c(Cl)c(F)nc(F)c1Cl",
"[BH4-]",
"[Na+]",
"OCc1c(Cl)c(F)nc(F)c1Cl"
]
} | 356 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "356",
"role": "assistant"
}
] |
51 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch2]",
"[Pd]",
"[C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=N][N][C][=C][Ring2][Ring1][Branch2]"
],
"smiles": [
"CCOC(C)=O",
"CCOc1ccc(CC(=O)Nc2cc(C(=O)N(CC)CC)ccc2[N+](=O)[O-])cc1",
"[Pd]",
"CCOc1ccc(CC(=O)Nc2cc(C(=O)N(CC)CC)ccc2N)cc1"
]
} | 28 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "28",
"role": "assistant"
}
] |
52 | {
"selfies": [
"[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][Branch1][C][C][C][Cl][C][=C][Ring1][O][Ring1][P]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Na+1]",
"[Na+1]",
"[C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][O][C][Ring1][O][=C][Ring1][#C]",
"[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][O][C][C][C][N][C][C][N][Branch1][=C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][#C]"
],
"smiles": [
"CC1(C)CC(=O)Nc2cc(Cl)c(CCCCl)cc21",
"O=C([O-])[O-]",
"[Na+]",
"[Na+]",
"c1ccc2c(N3CCNCC3)noc2c1",
"CC1(C)CC(=O)Nc2cc(Cl)c(CCCN3CCN(c4noc5ccccc45)CC3)cc21"
]
} | 138 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "138",
"role": "assistant"
}
] |
53 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][O]",
"[C][I]",
"[H-1]",
"[Na+1]",
"[C][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)O",
"CI",
"[H-]",
"[Na+]",
"COC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)O"
]
} | 140 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "140",
"role": "assistant"
}
] |
54 | {
"selfies": [
"[Br][Br]",
"[C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Br]"
],
"smiles": [
"BrBr",
"CC(=O)C(C)(C)CSc1ccc(Cl)cc1",
"CC(C)(CSc1ccc(Cl)cc1)C(=O)CBr"
]
} | 173 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "173",
"role": "assistant"
}
] |
55 | {
"selfies": [
"[C][C][O]",
"[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C]",
"[O][=Pt]",
"[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][P][C]"
],
"smiles": [
"CCO",
"Cc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1C",
"O=[Pt]",
"Cc1ccc(NC(=O)c2ccc(N)c(N)c2)cc1C"
]
} | 489 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "489",
"role": "assistant"
}
] |
56 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Cl][C][Cl]",
"[N][C][C][C][C][C][Branch2][Branch1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][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][Ring2][Ring2][Ring1]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch2][=Branch1][Ring2][N][C][C][C][C][C][Branch2][Branch1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][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][Ring2][Ring2][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CCN(CC)CC",
"ClCCl",
"NCC1CCC(CN(Cc2ccccc2)S(=O)(=O)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1",
"O=C(Cl)c1ccccc1",
"O=C(NCC1CCC(CN(Cc2ccccc2)S(=O)(=O)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)c1ccccc1"
]
} | 271 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "271",
"role": "assistant"
}
] |
57 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Cl]",
"[Cl][C][C][Cl]",
"[O][=C][Branch1][C][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]",
"[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[O][=C][Branch2][Ring1][O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"Cl",
"ClCCCl",
"O=C(O)C1CN2CCC1CC2",
"OC(c1ccccc1)c1ccc(F)c(F)c1",
"On1nnc2ccccc21",
"O=C(OC(c1ccccc1)c1ccc(F)c(F)c1)C1CN2CCC1CC2"
]
} | 17 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "17",
"role": "assistant"
}
] |
58 | {
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][C][C][N+1][=Branch1][C][=O][O-1]",
"[N]",
"[N][C][=Branch1][C][=O][C][C][C][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"CO",
"COC(=O)CCC[N+](=O)[O-]",
"N",
"NC(=O)CCC[N+](=O)[O-]"
]
} | 432 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "432",
"role": "assistant"
}
] |
59 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C][C][C][N][C][C][Ring1][=Branch1]",
"[C][O]",
"[C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=O][C][Ring1][#Branch2][=C][Ring1][=C]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[Na+1]",
"[C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring2][P][C][C][N][C][C][C][Branch2][Ring2][Ring1][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch2][C][Ring2][Ring2][C][=C][Ring2][Ring2][=Branch1]"
],
"smiles": [
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"CC(C)(C)OC(=O)N(Cc1cc2c(cn1)OCCO2)C1CCNCC1",
"CO",
"COc1ccc2ccc(=O)n(CC=O)c2c1",
"ClC(Cl)Cl",
"[Na+]",
"COc1ccc2ccc(=O)n(CCN3CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1"
]
} | 484 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "484",
"role": "assistant"
}
] |
60 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CCN(CC)CC",
"CS(=O)(=O)Cl",
"ClCCl",
"O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC(CO)C1",
"CS(=O)(=O)OCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)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"
}
] |
61 | {
"selfies": [
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Ring2][Ring1][=Branch1]",
"[C][O][C][Branch1][C][C][Branch1][C][C][C]",
"[O]",
"[Br-1]",
"[Li+1]",
"[C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O]"
],
"smiles": [
"CC#N",
"CCN(CC)CC",
"COC(=O)C1CCN(C(=O)OC)C(Cc2ccc(OC(F)(F)F)cc2)C1",
"COC(C)(C)C",
"O",
"[Br-]",
"[Li+]",
"COC(=O)N1CCC(C(=O)O)CC1Cc1ccc(OC(F)(F)F)cc1"
]
} | 88 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "88",
"role": "assistant"
}
] |
62 | {
"selfies": [
"[C][O]",
"[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S]",
"[H][H]",
"[Pd]",
"[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][N][C][C][C][Ring1][=Branch2]"
],
"smiles": [
"CO",
"COc1ccc2c(c1)CC(NCc1ccccc1)CCC2",
"[H][H]",
"[Pd]",
"COc1ccc2c(c1)CC(N)CCC2"
]
} | 561 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "561",
"role": "assistant"
}
] |
63 | {
"selfies": [
"[C]",
"[C][C][O][C][C][O][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]",
"[N]",
"[N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]"
],
"smiles": [
"C",
"C1COCCO1",
"CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"N",
"NCc1ccc(O)c(C(=O)O)c1",
"O",
"[Na+]",
"[OH-]",
"CC(C)(C)OC(=O)NCc1ccc(O)c(C(=O)O)c1"
]
} | 686 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "686",
"role": "assistant"
}
] |
64 | {
"selfies": [
"[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][P][Branch1][C][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1]",
"[C][C][O]",
"[Pd]",
"[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][P][Branch1][C][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][N]"
],
"smiles": [
"CC(C)S(=O)(=O)c1cc(P(C)(C)=O)ccc1[N+](=O)[O-]",
"CCO",
"[Pd]",
"CC(C)S(=O)(=O)c1cc(P(C)(C)=O)ccc1N"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "1",
"role": "assistant"
}
] |
65 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][N]",
"[C][C][O]",
"[Cl]",
"[O][=C][C][C][C][N][Ring1][Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)OC1CCC(N2CCCC2=O)CC1",
"CCO",
"Cl",
"O=C1CCCN1C1CCC(O)CC1"
]
} | 708 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "708",
"role": "assistant"
}
] |
66 | {
"selfies": [
"[C][#C][Si][Branch1][C][C][Branch1][C][C][C]",
"[O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][Branch1][C][F][F]",
"[C][Si][Branch1][C][C][Branch1][C][C][C][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C]"
],
"smiles": [
"C#C[Si](C)(C)C",
"O=C(Nc1cc(Br)ccc1F)C(F)(F)F",
"C[Si](C)(C)C#Cc1ccc(F)c(NC(=O)C(F)(F)F)c1"
]
} | 671 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "671",
"role": "assistant"
}
] |
67 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][S][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][#C]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][Branch1][C][C][C][O][C][=C][Ring1][#Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][C]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)CCc1ccc(CN2CC(C)OC(C)C2)cc1",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"CC1CN(Cc2ccc(CCCO)cc2)CC(C)O1"
]
} | 225 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "225",
"role": "assistant"
}
] |
68 | {
"selfies": [
"[C][C][O]",
"[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][Ring1][C][Br][=C][Ring1][O][Br]",
"[O]",
"[C-1][#N]",
"[K+1]",
"[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][N][Br]"
],
"smiles": [
"CCO",
"Cc1cc([N+](=O)[O-])cc(CBr)c1Br",
"O",
"[C-]#N",
"[K+]",
"Cc1cc([N+](=O)[O-])cc(CC#N)c1Br"
]
} | 39 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "39",
"role": "assistant"
}
] |
69 | {
"selfies": [
"[C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C]",
"[Cl][C][Cl]",
"[O]",
"[Al+3]",
"[Cl-1]",
"[Cl-1]",
"[Cl-1]",
"[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Ring1][=C]"
],
"smiles": [
"COc1cc(Br)cc2c1C(=O)CCC2(C)C",
"ClCCl",
"O",
"[Al+3]",
"[Cl-]",
"[Cl-]",
"[Cl-]",
"CC1(C)CCC(=O)c2c(O)cc(Br)cc21"
]
} | 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>>><molecule_2d>",
"role": "user"
},
{
"content": "48",
"role": "assistant"
}
] |
70 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring1][P]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][C][O][C][C]",
"[Cl]",
"[C][=C][C][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1",
"CCOC(C)=O",
"CCOCC",
"Cl",
"c1ccc(-c2csc(N3CCNCC3)n2)cc1"
]
} | 575 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "575",
"role": "assistant"
}
] |
71 | {
"selfies": [
"[Br][B][Branch1][C][Br][Br]",
"[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][=N][S][C][Ring1][S][=C][Ring2][Ring1][Ring2]",
"[Cl][C][C][Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch1][P][C][=N][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1]"
],
"smiles": [
"BrB(Br)Br",
"COc1ccc2c(C(=O)N3CCN4CCC3CC4)nsc2c1",
"ClCCCl",
"ClCCl",
"O=C(c1nsc2cc(O)ccc12)N1CCN2CCC1CC2"
]
} | 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 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": "48",
"role": "assistant"
}
] |
72 | {
"selfies": [
"[Br][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"Brc1ccccc1",
"NC1CCN(Cc2ccccc2)C1",
"c1ccc(CN2CCC(Nc3ccccc3)C2)cc1"
]
} | 519 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "519",
"role": "assistant"
}
] |
73 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch1][C][F][C][C][N][C][C][Ring1][#Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl]",
"[Cl][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]",
"[Cs+1]",
"[C][C][O][C][=Branch1][C][=O][C][Branch1][C][F][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][Ring1][=C]"
],
"smiles": [
"CCOC(=O)C1(F)CCNCC1",
"CN(C)C=O",
"Cl",
"Clc1ncc(Br)cn1",
"O=C([O-])[O-]",
"[Cs+]",
"[Cs+]",
"CCOC(=O)C1(F)CCN(c2ncc(Br)cn2)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": "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": "36",
"role": "assistant"
}
] |
74 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Br]",
"[Cl][C][Cl]",
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2]"
],
"smiles": [
"CC(=O)OC(C)=O",
"Cc1ccc(N)cc1Br",
"ClCCl",
"CC(=O)Nc1ccc(C)c(Br)c1"
]
} | 6 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "6",
"role": "assistant"
}
] |
75 | {
"selfies": [
"[C][C][#N]",
"[C][I]",
"[N][#C][C][=C][N][=C][C][=C][Branch1][=Branch2][O][C][C][C][O][C][Ring1][Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][C][N][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][N][C][C][C][=Branch2][Branch1][=C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][C][Branch1][Ring1][C][#N][=C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring2][N]"
],
"smiles": [
"CC#N",
"CI",
"N#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ccc(OCc2ccccn2)c(Cl)c1",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"CN1CCC(=CC(=O)Nc2cc3c(Nc4ccc(OCc5ccccn5)c(Cl)c4)c(C#N)cnc3cc2OC2CCOC2)CC1"
]
} | 483 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "483",
"role": "assistant"
}
] |
76 | {
"selfies": [
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][C][C][O][C][C][Ring1][=Branch1]",
"[Cl]",
"[N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]",
"[O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]"
],
"smiles": [
"CCN=C=NCCCN(C)C",
"CCOC(C)=O",
"CN(C)C=O",
"CN1CCOCC1",
"Cl",
"Nc1ccc(Cl)c(C(F)(F)F)c1",
"O=C(O)COc1cccc(-n2cnnn2)c1",
"On1nnc2ccccc21",
"O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1"
]
} | 365 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "365",
"role": "assistant"
}
] |
77 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][Branch1][C][C][C]",
"[C][C][Branch1][C][C][C][C][=Branch1][C][=O][Cl]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][Branch1][C][C][C]"
],
"smiles": [
"C1CCOC1",
"CC(=O)N1c2ccc(N)cc2C(C)(c2ccccc2)CC1(C)C",
"CC(C)CC(=O)Cl",
"CCN(C(C)C)C(C)C",
"CC(=O)N1c2ccc(NC(=O)CC(C)C)cc2C(C)(c2ccccc2)CC1(C)C"
]
} | 9 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "9",
"role": "assistant"
}
] |
78 | {
"selfies": [
"[C][C][C][P][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][Ring2][C][C][C][O][P][=Branch1][C][=O][Branch1][Ring2][C][C][C][O][Ring1][#C]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][N][C][Branch1][C][C][C][=C][C][=C][Ring1][S][N][Branch1][Ring1][C][C][C][Ring2][Ring1][#Branch1][=O]",
"[N][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Cl]",
"[O]",
"[Cl-1]",
"[Na+1]",
"[C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][N][Branch1][Ring1][C][C][C][Ring2][Ring2][C][=O]"
],
"smiles": [
"CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1",
"CCN(C(C)C)C(C)C",
"CCOC(C)=O",
"CCn1c(=O)c2cc(NC(=O)CC(CN)C(C)C)ccc2n(CC)c1=O",
"N#Cc1ccc(C(=O)O)cc1Cl",
"O",
"[Cl-]",
"[Na+]",
"CCn1c(=O)c2cc(NC(=O)CC(CNC(=O)c3ccc(C#N)c(Cl)c3)C(C)C)ccc2n(CC)c1=O"
]
} | 334 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
79 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2]",
"[Cl]",
"[N][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=C][C][=N][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][N][Ring1][O][N][=Ring1][#C][=C][Ring2][Ring1][=Branch1]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][=C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=C][C][=N][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][N][Ring1][O][N][=Ring1][#C][=C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C]"
],
"smiles": [
"CCN(CC)CC",
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"Cc1cccc(C(=O)O)n1",
"Cl",
"Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1",
"On1nnc2ccccc21",
"Cc1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n1"
]
} | 548 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "548",
"role": "assistant"
}
] |
80 | {
"selfies": [
"[C][C][Branch1][C][C][O][C][=Branch1][C][=O][Cl]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][Branch1][#C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][C][C][N][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][#C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][C][C][N][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N]"
],
"smiles": [
"CC(C)OC(=O)Cl",
"CCN(C(C)C)C(C)C",
"CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1",
"CN(C)C=O",
"Cc1ccccc1",
"CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC(C)C)C3)cc1"
]
} | 219 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "219",
"role": "assistant"
}
] |
81 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2]",
"[C][O]",
"[H][H]",
"[Pd]",
"[C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)n1cc([N+](=O)[O-])cn1",
"CO",
"[H][H]",
"[Pd]",
"CC(C)(C)n1cc(N)cn1"
]
} | 628 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "628",
"role": "assistant"
}
] |
82 | {
"selfies": [
"[C][C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring1][P][O][C]"
],
"smiles": [
"CCO",
"COC(=O)c1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1",
"[Na+]",
"[OH-]",
"COc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1OC"
]
} | 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"
}
] |
83 | {
"selfies": [
"[C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]",
"[C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][C][Ring2][Ring1][Ring1]",
"[C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][Branch1]"
],
"smiles": [
"CN1CCCC1C(=O)O",
"c1cc2c(cc1OCCCN1CCCCC1)CCNCC2",
"CN1CCCC1C(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1"
]
} | 685 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "685",
"role": "assistant"
}
] |
84 | {
"selfies": [
"[C][C][O]",
"[C][O]",
"[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][=C][N][C][C][C][N][Branch2][Ring1][C][C][C][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][C][Ring1][P][=C][Ring2][Ring1][O]",
"[N][N]",
"[O]",
"[Ni]",
"[C][C][=C][C][=C][Branch1][C][N][C][Branch2][Ring1][=C][N][C][C][C][N][Branch2][Ring1][C][C][C][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][C][Ring1][P][=C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CCO",
"CO",
"Cc1ccc([N+](=O)[O-])c(NC2CCN(C3CCC(OCC4CC4)CC3)CC2)c1",
"NN",
"O",
"[Ni]",
"Cc1ccc(N)c(NC2CCN(C3CCC(OCC4CC4)CC3)CC2)c1"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "1",
"role": "assistant"
}
] |
85 | {
"selfies": [
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Cl][C][Cl]",
"[N][C][C][Branch1][C][O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[O][=C][Branch1][C][Cl][C][Cl]",
"[O][=C][Branch1][Ring1][C][Cl][N][C][C][Branch1][C][O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]"
],
"smiles": [
"CC#N",
"CCN(CC)CC",
"ClCCl",
"NCC(O)Cc1cc(Cl)cc(Cl)c1",
"O=C(Cl)CCl",
"O=C(CCl)NCC(O)Cc1cc(Cl)cc(Cl)c1"
]
} | 45 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "45",
"role": "assistant"
}
] |
86 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2]",
"[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2]",
"[H-1]",
"[Na+1]",
"[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring1][P]"
],
"smiles": [
"CN(C)C=O",
"Clc1ccc2cc[nH]c2c1",
"FC(F)(F)c1ccc(CBr)cc1",
"[H-]",
"[Na+]",
"FC(F)(F)c1ccc(Cn2ccc3ccc(Cl)cc32)cc1"
]
} | 528 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "528",
"role": "assistant"
}
] |
87 | {
"selfies": [
"[C][C][C][P][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][Ring2][C][C][C][O][P][=Branch1][C][=O][Branch1][Ring2][C][C][C][O][Ring1][#C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][C][C][=N][N][=C][C][=C][C][Branch1][C][N][=C][N][Ring1][#Branch2][Ring1][#Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=C][Branch1][Ring1][O][C][C][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][=C][C][Ring1][P][=O]",
"[O]",
"[C][C][C][=N][N][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][O][C][N][C][=C][Branch1][Ring1][O][C][C][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][=C][C][Ring1][P][=O][=C][N][Ring2][Ring2][Ring1][Ring2][Ring1][S]"
],
"smiles": [
"CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1",
"CCN(CC)CC",
"CCOC(C)=O",
"CCc1nnc2ccc(N)cn12",
"CN(C)C=O",
"COCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O",
"O",
"CCc1nnc2ccc(NC(=O)C(CCOC)n3cc(OC)c(-c4cc(Cl)ccc4C#N)cc3=O)cn12"
]
} | 724 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "724",
"role": "assistant"
}
] |
88 | {
"selfies": [
"[C][C][#N]",
"[N][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=N][C][Ring1][#Branch1][=N][Ring1][O]",
"[O]",
"[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=N][C][Ring1][#Branch1][=N][Ring1][O]"
],
"smiles": [
"CC#N",
"Nc1ccc2ccc(Cl)nc2n1",
"O",
"O=C(O)Cc1ccccc1",
"O=C(Cc1ccccc1)Nc1ccc2ccc(Cl)nc2n1"
]
} | 368 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "368",
"role": "assistant"
}
] |
89 | {
"selfies": [
"[C][C][Branch1][C][C][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1]",
"[N][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1]",
"[O][=C][Branch1][#Branch2][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl]",
"[C][C][Branch1][C][C][N][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][#C]"
],
"smiles": [
"CC(C)N1CCC(N)CC1",
"Nc1ccc2nc(NC3CCc4cc(F)ccc43)ccc2c1",
"O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl",
"CC(C)N1CCC(NC(=O)Nc2ccc3nc(NC4CCc5cc(F)ccc54)ccc3c2)CC1"
]
} | 914 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "914",
"role": "assistant"
}
] |
90 | {
"selfies": [
"[C][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][N][=Ring1][Branch2]",
"[C][C][=C][Branch1][S][C][C][=C][N][Branch1][#Branch1][C][Branch1][C][C][C][N][N][=Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][P][Cl]",
"[C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=N][Ring1][#C][NH1][N][=Ring2][Ring1][#Branch2]"
],
"smiles": [
"CC(=O)c1cc(C(=O)O)[nH]n1",
"Cc1c(-c2ccn(C(C)CN)n2)ccc(C#N)c1Cl",
"CC(=O)c1cc(C(=O)NCC(C)n2ccc(-c3ccc(C#N)c(Cl)c3C)n2)[nH]n1"
]
} | 816 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "816",
"role": "assistant"
}
] |
91 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]",
"[C][N][Branch1][C][C][C][Branch1][#C][O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N+1][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][C][=C][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][Branch2]",
"[F][B-1][Branch1][C][F][Branch1][C][F][F]",
"[C][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"C1CCOC1",
"CC1(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1Cl",
"CN(C)C(On1nnc2ccccc21)=[N+](C)C",
"CN(C)C=O",
"Cc1ccc(CN)cc1",
"F[B-](F)(F)F",
"Cc1ccc(CNC(=O)C2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)cc1"
]
} | 797 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "797",
"role": "assistant"
}
] |
92 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][Ring2][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][O][C][C][=C][Ring2][Ring2][Branch1][O][C]",
"[Cl]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][=C][C][Branch2][Branch1][Ring2][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][O][C][=C][C][=C][Ring2][Ring2][Branch1][C][=Branch1][C][=O][O]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)c1ccc(CN(C)c2ccc(OCc3c(C4CC4)cnn3-c3ccccc3OC(F)(F)F)cc2C)cc1OC",
"Cl",
"O",
"[Na+]",
"[OH-]",
"COc1cc(CN(C)c2ccc(OCc3c(C4CC4)cnn3-c3ccccc3OC(F)(F)F)cc2C)ccc1C(=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": "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": "247",
"role": "assistant"
}
] |
93 | {
"selfies": [
"[Br]",
"[C][O][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"Br",
"COc1ccc2cnccc2c1",
"Oc1ccc2cnccc2c1"
]
} | 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 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": "48",
"role": "assistant"
}
] |
94 | {
"selfies": [
"[C][C][N][C][=C][C][Branch1][C][Cl][=N][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][Ring1][O][Branch1][C][C][C]",
"[O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F]",
"[C][C][N][C][=C][C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][=Branch1][C][=O][N][Ring1][P][C][C][Ring2][Ring1][Ring2][Branch1][C][C][C]"
],
"smiles": [
"CCN1c2cc(Cl)nc(=O)n2CC1(C)C",
"OCc1cccc(F)c1F",
"CCN1c2cc(OCc3cccc(F)c3F)nc(=O)n2CC1(C)C"
]
} | 653 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "653",
"role": "assistant"
}
] |
95 | {
"selfies": [
"[C][C][Branch1][C][N][C][O]",
"[C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Cl]",
"[C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CC(N)CO",
"CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccc(C(=O)O)cc1Cl",
"CC(CO)NC(=O)c1ccc(N(C)C(=O)c2cc3c(s2)-c2ccccc2OCC3)c(Cl)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": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
96 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][S][Branch1][C][C][=O]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]",
"[O][=C][Branch1][#Branch1][N][C][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]",
"[O][=C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"CS(C)=O",
"ClCCl",
"O",
"O=C(Cl)C(=O)Cl",
"O=C(NCCCCO)c1ccc(Br)cc1",
"O=CCCCNC(=O)c1ccc(Br)cc1"
]
} | 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": "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": "142",
"role": "assistant"
}
] |
97 | {
"selfies": [
"[N][C][C][C][#C][C][=C][C][=C][C][Branch1][Ring1][C][F][=N][Ring1][Branch2]",
"[O][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]",
"[O][=C][Branch2][Ring1][C][N][C][C][C][#C][C][=C][C][=C][C][Branch1][Ring1][C][F][=N][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]"
],
"smiles": [
"NCCC#Cc1cccc(CF)n1",
"O=C(Cl)c1c(Cl)cccc1Cl",
"O=C(NCCC#Cc1cccc(CF)n1)c1c(Cl)cccc1Cl"
]
} | 271 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "271",
"role": "assistant"
}
] |
98 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O]",
"[Cl]",
"[N][#C][C][=N][C][Branch1][S][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1]",
"[O]",
"[Fe]",
"[N][#C][C][=N][C][Branch1][S][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][C][=C][Ring1][#C][N]"
],
"smiles": [
"CCOC(C)=O",
"CO",
"Cl",
"N#Cc1nc(Sc2cc(Cl)cc(Cl)c2)ccc1[N+](=O)[O-]",
"O",
"[Fe]",
"N#Cc1nc(Sc2cc(Cl)cc(Cl)c2)ccc1N"
]
} | 269 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "269",
"role": "assistant"
}
] |
99 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][=C][C][=C][Ring1][S][C][Branch1][C][N][=O]",
"[Cl]",
"[N][C][C][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][=C][C][=C][Ring1][S][C][Branch1][C][N][=O]"
],
"smiles": [
"C1COCCO1",
"CC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1C(N)=O",
"Cl",
"NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1C(N)=O"
]
} | 793 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "793",
"role": "assistant"
}
] |