id
int64 0
360k
| molecules
dict | ground_truth
stringclasses 1k
values | messages
listlengths 3
3
|
|---|---|---|---|
200 | {
"selfies": [
"[C][C][#N]",
"[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][C][Branch1][C][C][Branch1][C][C][C][N]",
"[C][O]",
"[C][Si][Branch1][C][C][Branch1][C][C][Br]",
"[C][C][Branch1][C][C][Branch1][Ring1][C][N][P][=Branch1][C][=O][Branch1][C][O][O]"
],
"smiles": [
"CC#N",
"CCOP(=O)(OCC)C(C)(C)CN",
"CO",
"C[Si](C)(C)Br",
"CC(C)(CN)P(=O)(O)O"
]
} | 535 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "535",
"role": "assistant"
}
] |
201 | {
"selfies": [
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][Br]",
"[C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=C]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][C][O][C][=Branch1][C][=O][C][N][C][C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][S]"
],
"smiles": [
"CC#N",
"CCN(CC)CC",
"CCOC(=O)CBr",
"COc1ccc(C(=O)C2CCNCC2)cc1",
"O=C([O-])O",
"[Na+]",
"CCOC(=O)CN1CCC(C(=O)c2ccc(OC)cc2)CC1"
]
} | 467 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "467",
"role": "assistant"
}
] |
202 | {
"selfies": [
"[C][C][#N]",
"[C][C][=Branch1][C][=O][O]",
"[C][C][Branch1][Ring1][C][=O][C][O][C][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][C][Branch1][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]",
"[BH3-1][C][#N]",
"[Na+1]",
"[C][O][C][=Branch1][C][=O][C][C][Branch1][N][N][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]"
],
"smiles": [
"CC#N",
"CC(=O)O",
"CC1(C=O)COC1",
"COC(=O)CC(N)c1ccc(C#N)cc1",
"[BH3-]C#N",
"[Na+]",
"COC(=O)CC(NCC1(C)COC1)c1ccc(C#N)cc1"
]
} | 627 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "627",
"role": "assistant"
}
] |
203 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch1]",
"[Cl]",
"[Na+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)CCCc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cc1",
"Cl",
"[Na+]",
"[OH-]",
"O=C(O)CCCc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)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": "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": "88",
"role": "assistant"
}
] |
204 | {
"selfies": [
"[Br][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][=Ring1][P][Ring1][#Branch2]",
"[Br][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][=Ring1][=Branch2][Ring1][=N]",
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][Branch1][C][C][O][B][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][O][C][Ring1][#C][Branch1][C][C][C]",
"[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]",
"[Fe+2]",
"[K+1]",
"[Pd]",
"[Pd]",
"[C][=C][C][=C][Branch2][Ring1][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C-1][C][=C][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C]",
"[C][=C][C][=C][Branch2][Ring1][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C-1][C][=C][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C]",
"[C][C][Branch1][C][C][O][B][Branch2][Ring1][P][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][=Ring1][P][Ring1][#Branch2][O][C][Ring2][Ring1][=Branch2][Branch1][C][C][C]"
],
"smiles": [
"Brc1cc2c3ccccc3n3c4ccccc4c(c1)c23",
"Brc1ccc2c(c1)c1cccc3c4ccccc4n2c31",
"C1COCCO1",
"CC(=O)[O-]",
"CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"[Fe+2]",
"[K+]",
"[Pd]",
"[Pd]",
"c1ccc(P(c2ccccc2)[c-]2cccc2)cc1",
"c1ccc(P(c2ccccc2)[c-]2cccc2)cc1",
"CC1(C)OB(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)OC1(C)C"
]
} | 942 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "942",
"role": "assistant"
}
] |
205 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][Cl][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][C][N][C][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][=Branch1][Ring2][C][C][C][=Branch1][C][=O][N][Branch2][Branch1][C][C][C][N][Branch2][Ring1][=C][C][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CCN(CC)CC",
"ClCCl",
"O=C(Cl)OCc1ccccc1",
"O=C(OCc1ccccc1)N(CCC(=O)N(CCNCCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C1CCCCC1)CCc1ccccc1",
"O=C(OCc1ccccc1)N(CCC(=O)N(CCN(CCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C(=O)OCc1ccccc1)C1CCCCC1)CCc1ccccc1"
]
} | 427 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "427",
"role": "assistant"
}
] |
206 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][C][S][C][Branch1][=Branch2][C][C][C][C][N][C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=N][C][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2]"
],
"smiles": [
"CC(=O)OC(C)=O",
"CCN(C(C)C)C(C)C",
"ClCCl",
"O=C(O)C1CSC(C2CCCNC2)N1C(=O)OCc1ccccc1",
"CC(=O)N1CCCC(C2SCC(C(=O)O)N2C(=O)OCc2ccccc2)C1"
]
} | 369 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "369",
"role": "assistant"
}
] |
207 | {
"selfies": [
"[C][C][#N]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[Cl]",
"[N][#C][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring1][#C]",
"[N][C][C][C][C][C][C][Ring1][=Branch1]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[N][#C][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][O][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"CC#N",
"CCN=C=NCCCN(C)C",
"Cl",
"N#CC=CS(=O)(=O)c1ccc(C2(C(=O)O)CCOCC2)cc1",
"NC1CCCCC1",
"On1nnc2ccccc21",
"N#CC=CS(=O)(=O)c1ccc(C2(C(=O)NC3CCCCC3)CCOCC2)cc1"
]
} | 230 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "230",
"role": "assistant"
}
] |
208 | {
"selfies": [
"[C][C][Branch1][C][C][N][Branch2][Ring2][#Branch2][C][C][C][N][C][Branch2][Ring1][Ring2][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][Branch1][C][C][N][C][C][C][N][C][Branch2][Ring1][Ring2][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch1][N]"
],
"smiles": [
"CC(C)N(CCCn1c(Sc2nc3ccccc3n2C(C)C)nc(C(N)=O)c1N)C(=O)OC(C)(C)C",
"ClCCl",
"O=C(O)C(F)(F)F",
"CC(C)NCCCn1c(Sc2nc3ccccc3n2C(C)C)nc(C(N)=O)c1N"
]
} | 575 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the 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": "575",
"role": "assistant"
}
] |
209 | {
"selfies": [
"[C][N][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O]",
"[N][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]",
"[O][=C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]"
],
"smiles": [
"CN(C)C=CC(=O)c1nn(-c2ccccc2)ccc1=O",
"NNc1cc(Cl)ccc1Cl",
"O=c1ccn(-c2ccccc2)nc1-c1ccnn1-c1cc(Cl)ccc1Cl"
]
} | 984 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "984",
"role": "assistant"
}
] |
210 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O]",
"[C][C][N][C][=C][C][N][=C][Branch2][Ring1][#Branch2][C][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Ring2][Ring1][#C][C][Ring2][Ring2][Ring1][=O]",
"[Pd]",
"[C][C][N][C][=C][C][N][=C][Branch1][N][C][C][C][C][C][Branch1][C][N][C][Ring1][#Branch1][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O]"
],
"smiles": [
"C1CCOC1",
"CCO",
"CCn1ccc2nc(C3CCCC(NC(=O)OCc4ccccc4)C3)n(Cc3ccccc3C#N)c2c1=O",
"[Pd]",
"CCn1ccc2nc(C3CCCC(N)C3)n(Cc3ccccc3C#N)c2c1=O"
]
} | 574 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "574",
"role": "assistant"
}
] |
211 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][C][C][Ring1][=Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)NC1CCNCC1",
"CCN(CC)CC",
"O=S(=O)(Cl)c1ccc(F)cc1",
"CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1"
]
} | 99 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "99",
"role": "assistant"
}
] |
212 | {
"selfies": [
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][=Branch1][=O]",
"[C][C][O]",
"[C][O][N]",
"[Cl]",
"[Na+1]",
"[C][O][N][=C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C]"
],
"smiles": [
"CC(=O)[O-]",
"CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1=O",
"CCO",
"CON",
"Cl",
"[Na+]",
"CON=C1CCCCC1(C)COc1ccc(CC2SC(=O)NC2=O)cc1"
]
} | 86 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the 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": "86",
"role": "assistant"
}
] |
213 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"CCN(CC)CC",
"CCOC(C)=O",
"CN(C)c1ccncc1",
"ClCCl",
"Nc1cccc(Br)c1",
"CC(C)(C)OC(=O)Nc1cccc(Br)c1"
]
} | 735 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "735",
"role": "assistant"
}
] |
214 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][N]",
"[C][C][=N][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=N][Ring1][Branch2]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][C][=N][Ring1][Branch2]"
],
"smiles": [
"C1CCOC1",
"CN",
"Cc1nc(Cl)cc(Cl)n1",
"ClC(Cl)Cl",
"O=C([O-])O",
"[Na+]",
"CNc1cc(Cl)nc(C)n1"
]
} | 166 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "166",
"role": "assistant"
}
] |
215 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=C][N][=N][C][Branch1][Ring1][N][N][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C]",
"[O][=C][Branch1][C][Cl][C][C][C][C][Ring1][Ring1]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][#C][C][=C][N][=N][C][Branch1][=N][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Branch2]"
],
"smiles": [
"C1CCOC1",
"CCOC(C)=O",
"N#Cc1ccccc1C1CCN(c2cnnc(NN)c2C(F)(F)F)CC1",
"O=C(Cl)CC1CC1",
"O=C([O-])O",
"[Na+]",
"N#Cc1ccccc1C1CCN(c2cnnc(NNC(=O)CC3CC3)c2C(F)(F)F)CC1"
]
} | 450 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "450",
"role": "assistant"
}
] |
216 | {
"selfies": [
"[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N]",
"[F][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N]",
"[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1]",
"[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S][N][=N][Ring2][Ring1][=Branch1]"
],
"smiles": [
"FC(F)(F)c1cccc(N2CCNCC2)c1",
"Fc1ccc(N2CCNCC2)cc1",
"O=C(NCCC1CC1)c1ccc(Cl)nn1",
"O=C(NCCC1CC1)c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1"
]
} | 406 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "406",
"role": "assistant"
}
] |
217 | {
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]",
"[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]",
"[F][B][Branch1][C][F][F]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Na+1]",
"[Na+1]",
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][=C][Ring1][Branch2][O]"
],
"smiles": [
"CCCCCCCCCCCCCC(=O)O",
"Cc1cc(O)ccc1O",
"FB(F)F",
"O",
"O=C([O-])[O-]",
"[Na+]",
"[Na+]",
"CCCCCCCCCCCCCC(=O)c1cc(O)c(C)cc1O"
]
} | 435 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "435",
"role": "assistant"
}
] |
218 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][P][O][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C]",
"[C][O]",
"[H][H]",
"[Pd]",
"[C][C][Branch1][C][C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)(C)OP(=O)(OCC(=O)OCc1ccccc1)OC(C)(C)C",
"CO",
"[H][H]",
"[Pd]",
"CC(C)(C)OP(=O)(OCC(=O)O)OC(C)(C)C"
]
} | 186 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "186",
"role": "assistant"
}
] |
219 | {
"selfies": [
"[Br][C][Branch1][C][Br][Branch1][C][Br][Br]",
"[Cl][C][Cl]",
"[O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]",
"[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]",
"[F][C][=C][C][=C][C][Branch1][Ring2][C][C][Br][=C][Ring1][=Branch2]"
],
"smiles": [
"BrC(Br)(Br)Br",
"ClCCl",
"OCCc1cccc(F)c1",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"Fc1cccc(CCBr)c1"
]
} | 378 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "378",
"role": "assistant"
}
] |
220 | {
"selfies": [
"[C][C][Branch1][C][C][O][C][=Branch1][C][=O][Cl]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl]",
"[Cl][C][Cl]",
"[N][#C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][N][Ring1][=N]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][N][Ring2][Ring1][C][C][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][N][Cl]"
],
"smiles": [
"CC(C)OC(=O)Cl",
"Cc1ccccc1",
"Cl",
"ClCCl",
"N#Cc1c(-c2ccc(N)c(Cl)c2)n(C2CCC2)c2cc(Oc3ncccn3)ccc12",
"c1ccncc1",
"CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1Cl"
]
} | 102 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "102",
"role": "assistant"
}
] |
221 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[N][C][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1]",
"[O][=C][Branch1][C][Cl][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"CN(C)c1ccncc1",
"Nc1nc(CN2CCOCC2)c(C(=O)NCc2ccccc2)s1",
"O=C(Cl)CCc1ccccc1",
"O=C(CCc1ccccc1)Nc1nc(CN2CCOCC2)c(C(=O)NCc2ccccc2)s1"
]
} | 553 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "553",
"role": "assistant"
}
] |
222 | {
"selfies": [
"[C][N]",
"[Cl]",
"[O]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]",
"[C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"CN",
"Cl",
"O",
"O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1",
"CNc1ccc(C(=O)O)cc1[N+](=O)[O-]"
]
} | 304 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "304",
"role": "assistant"
}
] |
223 | {
"selfies": [
"[Br][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][Branch1][C][C][=O]",
"[C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O]",
"[Cl]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"BrCc1ccccc1",
"CC(C)=O",
"COC(=O)c1ncccc1O",
"Cl",
"O",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"COC(=O)c1ncccc1OCc1ccccc1"
]
} | 623 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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>",
"role": "user"
},
{
"content": "623",
"role": "assistant"
}
] |
224 | {
"selfies": [
"[Br][C][=C][N][=C][Branch1][C][Br][S][Ring1][=Branch1]",
"[C][C][C][C][O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][N][C][C][N][C][C][Ring1][=Branch1]",
"[C][N][C][C][N][Branch1][O][C][=N][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C][Ring1][N]"
],
"smiles": [
"Brc1cnc(Br)s1",
"CCCCO",
"CN(C)c1ccncc1",
"CN1CCNCC1",
"CN1CCN(c2ncc(Br)s2)CC1"
]
} | 657 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "657",
"role": "assistant"
}
] |
225 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][=C][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2]",
"[N][#C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][O][C][Ring1][Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][=C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][N][C][C][C][O][C][Ring1][Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2]"
],
"smiles": [
"C1COCCO1",
"Cc1c[nH]c2c1C(=O)CC(C)(C)C2",
"N#Cc1ccc(Br)cc1NC1CCOC1",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"Cc1cn(-c2ccc(C#N)c(NC3CCOC3)c2)c2c1C(=O)CC(C)(C)C2"
]
} | 349 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "349",
"role": "assistant"
}
] |
226 | {
"selfies": [
"[Br][B][Branch1][C][Br][Br]",
"[C][C][O][C][C]",
"[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C]",
"[Cl][C][Cl]",
"[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O]"
],
"smiles": [
"BrB(Br)Br",
"CCOCC",
"COc1ccc(Cl)cc1CC(=O)N(C)C",
"ClCCl",
"CN(C)C(=O)Cc1cc(Cl)ccc1O"
]
} | 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 reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "48",
"role": "assistant"
}
] |
227 | {
"selfies": [
"[C][C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Ring2]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CCO",
"COC(=O)c1cccc(COc2ccc(-c3ccccc3)cc2)c1",
"O",
"[Na+]",
"[OH-]",
"O=C(O)c1cccc(COc2ccc(-c3ccccc3)cc2)c1"
]
} | 247 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
228 | {
"selfies": [
"[C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1]",
"[C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N]",
"[C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][N][=C][Ring1][S][N]"
],
"smiles": [
"CC(=O)N1CCC(N)CC1",
"COc1ccc(F)c(F)c1C(=O)c1ccc(Cl)nc1N",
"COc1ccc(F)c(F)c1C(=O)c1ccc(NC2CCN(C(C)=O)CC2)nc1N"
]
} | 70 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "70",
"role": "assistant"
}
] |
229 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]",
"[C][O]",
"[Pd]",
"[C][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CN(C)CCc1ccc([N+](=O)[O-])cc1",
"CO",
"[Pd]",
"CN(C)CCc1ccc(N)cc1"
]
} | 1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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"
}
] |
230 | {
"selfies": [
"[C][C][#N]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl]",
"[F][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1]",
"[O]",
"[O][C][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][Ring1][=Branch2]",
"[O][C][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][Ring1][=N][C][Ring1][S]"
],
"smiles": [
"CC#N",
"CCN(C(C)C)C(C)C",
"CCOC(C)=O",
"CN(C)C=O",
"Cl",
"Fc1ccc(Br)cn1",
"O",
"OC1CC2(CCNCC2)C1",
"OC1CC2(CCN(c3ccc(Br)cn3)CC2)C1"
]
} | 756 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "756",
"role": "assistant"
}
] |
231 | {
"selfies": [
"[C][C][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2]",
"[O][=C][Branch1][C][O][C][C][=C][N][=C][C][Branch1][C][Br][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2]",
"[C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][N][=C][C][Branch1][C][Br][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2]"
],
"smiles": [
"CCC1NCCc2sccc21",
"O=C(O)c1cc2ncc(Br)cn2n1",
"CCC1c2ccsc2CCN1C(=O)c1cc2ncc(Br)cn2n1"
]
} | 663 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "663",
"role": "assistant"
}
] |
232 | {
"selfies": [
"[C][C][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][O][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CC1(C)CN(Cc2ccccc2)CC2(CCNCC2)O1",
"ClCCl",
"O=C(OC(=O)C(F)(F)F)C(F)(F)F",
"c1ccncc1",
"CC1(C)CN(Cc2ccccc2)CC2(CCN(C(=O)C(F)(F)F)CC2)O1"
]
} | 397 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "397",
"role": "assistant"
}
] |
233 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring2][#C][C][N][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][#C][Cl][N][=C][Branch1][C][Cl][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P]",
"[Cl][B][Branch1][C][Cl][Cl]",
"[Cl][C][Cl]",
"[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=N][C][=C][Branch1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][N][=C][Branch1][C][Cl][N][=C][Ring1][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"COc1ccc(Cn2cnc3c(-c4cc(OCc5ccccc5)c(Cl)cc4Cl)nc(Cl)nc32)cc1",
"ClB(Cl)Cl",
"ClCCl",
"COc1ccc(Cn2cnc3c(-c4cc(O)c(Cl)cc4Cl)nc(Cl)nc32)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": "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": "23",
"role": "assistant"
}
] |
234 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring2][Ring2][C][=O]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][C][Cl]",
"[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][C][C][C][C][Branch2][Branch2][=C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)(C)OC(=O)NCCCC1NC(=O)C(NC(=O)OC(C)(C)C)Cc2cc(ccc2O)-c2cccc(c2)CC(C(=O)O)NC1=O",
"CC(C)(C)OC(=O)NCCCC(CNC(=O)C(N)CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C",
"CN(C)C=O",
"ClCCCl",
"On1nnc2ccccc21",
"CC(C)(C)OC(=O)NCCCC(CNC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)C1Cc2cccc(c2)-c2ccc(O)c(c2)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCCNC(=O)OC(C)(C)C)C(=O)N1)NC(=O)OC(C)(C)C"
]
} | 131 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "131",
"role": "assistant"
}
] |
235 | {
"selfies": [
"[C][C][O]",
"[C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][N][Branch2][Ring1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][C][C][=C][Ring2][Ring1][Ring1][C][=N][C][NH1][C][=C][C][=Ring1][Branch1][Ring1][=Branch2]",
"[C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][N][Branch2][Ring1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][C][C][=C][Ring2][Ring1][Ring1][C][=N][C][NH1][C][=C][C][=Ring1][Branch1][Ring1][=Branch2]",
"[OH1-1]",
"[OH1-1]",
"[Pd+2]",
"[C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][N][Branch1][#Branch2][C][C][N][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][N][C][=N][C][NH1][C][=C][C][=Ring1][Branch1][Ring1][=Branch2]"
],
"smiles": [
"CCO",
"CNC(=O)C(=O)Nc1nn(C2CN(Cc3ccccc3)CCC2C)c2c1cnc1[nH]ccc12",
"CNC(=O)C(=O)Nc1nn(C2CN(Cc3ccccc3)CCC2C)c2c1cnc1[nH]ccc12",
"[OH-]",
"[OH-]",
"[Pd+2]",
"CNC(=O)C(=O)Nc1nn(C2CNCCC2C)c2c1cnc1[nH]ccc12"
]
} | 84 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "84",
"role": "assistant"
}
] |
236 | {
"selfies": [
"[C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][C][Br]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[I-1]",
"[Na+1]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N]"
],
"smiles": [
"CC(C)c1nc2ccccc2[nH]1",
"CCOC(=O)CCCCBr",
"CCOC(C)=O",
"CN(C)C=O",
"[I-]",
"[Na+]",
"CCOC(=O)CCCCn1c(C(C)C)nc2ccccc21"
]
} | 276 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "276",
"role": "assistant"
}
] |
237 | {
"selfies": [
"[C][C][O]",
"[O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][=C][C][=N][C][C][=C][Branch2][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][N][S][C][Ring2][Ring1][Branch1][=Ring1][P][C][Branch1][C][F][=C][Ring2][Ring1][=N]",
"[Cl-1]",
"[Fe]",
"[NH4+1]",
"[N][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][=C][C][=N][C][C][=C][Branch2][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][N][S][C][Ring2][Ring1][Branch1][=Ring1][P][C][Branch1][C][F][=C][Ring2][Ring1][=N]"
],
"smiles": [
"CCO",
"O",
"O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1",
"[Cl-]",
"[Fe]",
"[NH4+]",
"Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1"
]
} | 335 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "335",
"role": "assistant"
}
] |
238 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][C][=C][C][=C][Branch2][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][C][=C][Ring2][Ring2][=Branch1]",
"[C][C][=C][C][=C][C][Branch1][Ring1][C][Br][=C][Ring1][Branch2]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][=C][C][=C][Branch2][=Branch1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][=C]"
],
"smiles": [
"CN(C)C=O",
"Cc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(C(=O)N(C)C)c2nc3cc(Cl)ccc3c(=O)[nH]2)cc1",
"Cc1cccc(CBr)c1",
"O",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"Cc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(C(=O)N(C)C)c2nc3cc(Cl)ccc3c(=O)n2Cc2cccc(C)c2)cc1"
]
} | 389 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "389",
"role": "assistant"
}
] |
239 | {
"selfies": [
"[C][C][#N]",
"[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N]",
"[O][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"CC#N",
"CCOC(=O)c1cnc(N2CCNCC2)c(Cl)c1",
"O=C=Nc1ccccc1",
"CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1"
]
} | 323 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "323",
"role": "assistant"
}
] |
240 | {
"selfies": [
"[C][C][=Branch1][C][=O][Cl]",
"[C][C][Branch1][C][Cl][Cl]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][C][O][C]",
"[N][C][C][C][C][Branch2][Ring1][P][N][C][=N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][S][=N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][O]",
"[C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][P][N][C][=N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][S][=N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][O]"
],
"smiles": [
"CC(=O)Cl",
"CC(Cl)Cl",
"CCN(CC)CC",
"COCCOC",
"NC1CCC(Nc2ncc3ccc(C(=O)NCc4ccccc4)cc3n2)CC1",
"CC(=O)NC1CCC(Nc2ncc3ccc(C(=O)NCc4ccccc4)cc3n2)CC1"
]
} | 45 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "45",
"role": "assistant"
}
] |
241 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][N][C][Ring1][Branch1][C][C][Ring1][Branch2]",
"[C][N][Branch1][C][C][C][=Branch1][C][=N][N][Branch1][C][C][C]",
"[C][S][Branch1][C][C][=O]",
"[C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][P][=Ring1][O]",
"[O]",
"[C][C][=C][Branch2][Ring1][S][N][C][C][C][Branch2][Ring1][=Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][C][Ring1][S][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][S][=Ring1][O]"
],
"smiles": [
"CC(C)(C)OC(=O)NC1(C2CCNC2)CC1",
"CN(C)C(=N)N(C)C",
"CS(C)=O",
"Cc1c(F)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12",
"O",
"Cc1c(N2CCC(C3(NC(=O)OC(C)(C)C)CC3)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12"
]
} | 676 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "676",
"role": "assistant"
}
] |
242 | {
"selfies": [
"[Br][C][C][C][Br]",
"[C][C][C][Branch1][C][C][=O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[S][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[K+1]",
"[K+1]",
"[Br][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"BrCCCBr",
"CCC(C)=O",
"O=C([O-])[O-]",
"Sc1ccccc1",
"[K+]",
"[K+]",
"BrCCCSc1ccccc1"
]
} | 124 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "124",
"role": "assistant"
}
] |
243 | {
"selfies": [
"[C][C][Branch1][C][C][=O]",
"[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][C][C][C][N][C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][Ring2][Ring1][Ring2]",
"[C][C][Branch1][C][C][N][C][C][C][C][Branch2][Ring2][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][N]"
],
"smiles": [
"CC(C)=O",
"O=C(c1ccccc1)N1CCN(c2ccc(OCC3CCCNC3)cc2)CC1",
"CC(C)N1CCCC(COc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)C1"
]
} | 187 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "187",
"role": "assistant"
}
] |
244 | {
"selfies": [
"[C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][NH1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][=Ring1][=N][Ring2][Ring1][O]",
"[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]",
"[C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][NH1][C][Branch2][Ring2][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C][=N][C][=Ring2][Ring1][Branch2][Ring2][Ring2][=Branch1]"
],
"smiles": [
"CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(N)cc3)nc21",
"O=S(=O)(Cl)c1cc(Cl)ccc1Cl",
"CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)nc21"
]
} | 68 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "68",
"role": "assistant"
}
] |
245 | {
"selfies": [
"[C][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][C]"
],
"smiles": [
"COc1ccc2cc(Br)ccc2c1CN1C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)CNc2ccccc21",
"ClCCl",
"O=C(Cl)c1ccccc1",
"c1ccncc1",
"COc1ccc2cc(Br)ccc2c1CN1C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)CN(C(=O)c2ccccc2)c2ccccc21"
]
} | 614 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "614",
"role": "assistant"
}
] |
246 | {
"selfies": [
"[C][C][C][C][=N][C][C][C][N][Ring1][=Branch1][C][C][Ring1][O]",
"[C][C][#N]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][=N][C][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1]",
"[C][C][=C][C][=C][Branch1][P][C][=C][S][C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][Ring1][S]",
"[Cl]",
"[Cl]",
"[Cl]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][S][C][Branch2][Ring1][#C][C][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C]"
],
"smiles": [
"C1CCC2=NCCCN2CC1",
"CC#N",
"CCN(CC)CC",
"CCN=C=NCCCN(C)C",
"CN(CC1CCC(N)CC1)C1CCOCC1",
"Cc1ccc(-c2csc(C=CC(=O)O)c2)cc1",
"Cl",
"Cl",
"Cl",
"On1nnc2ccccc21",
"Cc1ccc(-c2csc(C=CC(=O)NC3CCC(CN(C)C4CCOCC4)CC3)c2)cc1"
]
} | 767 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "767",
"role": "assistant"
}
] |
247 | {
"selfies": [
"[C][C][#N]",
"[C][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][Branch1][C][N][=N][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C][O][C][C]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][C][C][C][=C][C][=C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][N][C][=N][C][=Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][#Branch1]"
],
"smiles": [
"CC#N",
"CCCCc1ccc(C(=O)c2sc(N)nc2-c2ccccc2)cc1",
"CCN=C=NCCCN(C)C",
"CCOc1cc(C)c(C(=O)CCC(=O)O)cc1OCC",
"On1nnc2ccccc21",
"CCCCc1ccc(C(=O)c2sc(NC(=O)CCC(=O)c3cc(OCC)c(OCC)cc3C)nc2-c2ccccc2)cc1"
]
} | 681 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "681",
"role": "assistant"
}
] |
248 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][C][O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2]",
"[C][S][Branch1][C][C][=O]",
"[Cl][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]",
"[H-1]",
"[Na+1]",
"[C][O][C][C][O][C][O][C][=C][C][=C][C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][C]"
],
"smiles": [
"CCOC(C)=O",
"COCCOCOc1cccc(CO)c1",
"CS(C)=O",
"Clc1ccc2ccccc2n1",
"[H-]",
"[Na+]",
"COCCOCOc1cccc(COc2ccc3ccccc3n2)c1"
]
} | 433 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "433",
"role": "assistant"
}
] |
249 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][N][C][Branch2][Ring1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch2]",
"[Na+1]",
"[OH1-1]",
"[C][C][=C][Branch2][Ring1][N][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][O][Ring1][#Branch1]"
],
"smiles": [
"C1CCOC1",
"CCO",
"COC(=O)c1ccc(NC(c2oc3ccc(F)cc3c2C)C2CCCCC2)nc1",
"[Na+]",
"[OH-]",
"Cc1c(C(Nc2ccc(C(=O)O)cn2)C2CCCCC2)oc2ccc(F)cc12"
]
} | 152 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "152",
"role": "assistant"
}
] |
250 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][Ring2][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][S][Branch1][C][C][=O]",
"[Cl][C][Cl]",
"[N][#N]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]",
"[C][N][Branch1][Ring2][C][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CCN(CC)CC",
"CN(CCO)C(c1ccccc1)(c1ccccc1)c1ccccc1",
"CS(C)=O",
"ClCCl",
"N#N",
"O=C(Cl)C(=O)Cl",
"CN(CC=O)C(c1ccccc1)(c1ccccc1)c1ccccc1"
]
} | 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": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "142",
"role": "assistant"
}
] |
251 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch2][Ring1][N][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=Ring1][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][N]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[C][C][=C][Branch2][Ring1][N][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=Ring1][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"COC(=O)Cn1c(C)c(Cc2ccc(=O)n(Cc3cc(F)ccc3F)c2)c2cc(F)ccc21",
"O",
"[Li+]",
"[OH-]",
"Cc1c(Cc2ccc(=O)n(Cc3cc(F)ccc3F)c2)c2cc(F)ccc2n1CC(=O)O"
]
} | 88 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "88",
"role": "assistant"
}
] |
252 | {
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1]",
"[N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O]",
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring2][C]"
],
"smiles": [
"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCC(=O)CC3)cc2)cc1",
"NCC(O)c1ccc(O)cc1O",
"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCC(NCC(O)c4ccc(O)cc4O)CC3)cc2)cc1"
]
} | 236 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "236",
"role": "assistant"
}
] |
253 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][O]",
"[O]",
"[Li+1]",
"[OH1-1]",
"[C][C][Branch1][C][C][Branch2][Ring1][Ring1][S][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)COc1ccc(SC(C)(C)C(=O)NC2CCCCC2)cc1",
"CO",
"O",
"[Li+]",
"[OH-]",
"CC(C)(Sc1ccc(OCC(=O)O)cc1)C(=O)NC1CCCCC1"
]
} | 7 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the 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": "7",
"role": "assistant"
}
] |
254 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[O]",
"[O][=C][O][C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][N][Ring1][O][C][=C][C][=C][Branch1][P][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][P]",
"[O][=C][C][C][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][O][C][Ring1][O][=O][C][=C][Ring2][Ring1][C][F][C][C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CC(=O)O",
"O",
"O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCC3(CC2)OCCO3)c(F)c1",
"O=C1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1"
]
} | 251 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "251",
"role": "assistant"
}
] |
255 | {
"selfies": [
"[C][C][C][=Branch1][C][=O][Cl]",
"[C][C][C][C][C][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1]",
"[Cl]",
"[O]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][C][C][C][C][C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][=C][Ring1][O][C][C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CCC(=O)Cl",
"CCCC1CCC(c2ccccc2-c2cccc(O)c2)CC1",
"Cl",
"O",
"c1ccncc1",
"CCCC1CCC(c2ccccc2-c2cccc(OC(=O)CC)c2)CC1"
]
} | 111 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "111",
"role": "assistant"
}
] |
256 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][#C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=Branch2][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][N]",
"[Cl-1]",
"[Li+1]",
"[NH4+1]",
"[OH1-1]",
"[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][#C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=Branch2][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][N]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)C(C)c1ccc(C#Cc2cc(C3CC3)c3c(c2)C(C)(C)CCC3N(C)C2CC2)cc1",
"[Cl-]",
"[Li+]",
"[NH4+]",
"[OH-]",
"CC(C(=O)O)c1ccc(C#Cc2cc(C3CC3)c3c(c2)C(C)(C)CCC3N(C)C2CC2)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"
}
] |
257 | {
"selfies": [
"[C][C][Branch1][C][C][C][C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O]",
"[C][C][Branch1][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1]",
"[O][=C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)CC1NCC(c2ccccc2)NC1=O",
"CC(C)CC1CN(C(=O)C2CC2c2ccccc2)C(CC(C)C)C(=O)N1",
"O=C(O)C1CC1c1ccc(Br)cc1",
"CC(C)CC1C(=O)NC(c2ccccc2)CN1C(=O)C1CC1c1ccc(Br)cc1"
]
} | 297 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "297",
"role": "assistant"
}
] |
258 | {
"selfies": [
"[C][=C][O][C][C][C][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][O][C][Branch1][S][C][C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][C][Branch1][C][C][=O]",
"[C][C][O][C][C]",
"[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2]",
"[Cl][C][Cl]",
"[C][=C][C][=NH1+1][C][=C][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][O][C][Branch2][Ring1][Branch2][C][C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][C][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][C][=O]"
],
"smiles": [
"C1=COCCC1",
"CC(=O)OC(CC=C(C)CCCC(C)CO)C(C)=O",
"CCOCC",
"Cc1ccc(S(=O)(=O)[O-])cc1",
"ClCCl",
"c1cc[nH+]cc1",
"CC(=O)OC(CC=C(C)CCCC(C)COC1CCCCO1)C(C)=O"
]
} | 141 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "141",
"role": "assistant"
}
] |
259 | {
"selfies": [
"[C][#C][C][O][C][=Branch1][C][=O][N][Branch1][C][I][C][C][=Branch1][C][=O][O]",
"[C][C][C][C][=N][C][C][C][N][Ring1][=Branch1][C][C][Ring1][O]",
"[C][C][#N]",
"[C][C][C][C][C][C][C][C][Br]",
"[C][#C][C][O][C][=Branch1][C][=O][N][Branch1][C][I][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C]"
],
"smiles": [
"C#CCOC(=O)N(I)CC(=O)O",
"C1CCC2=NCCCN2CC1",
"CC#N",
"CCCCCCCCBr",
"C#CCOC(=O)N(I)CC(=O)OCCCCCCCC"
]
} | 416 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "416",
"role": "assistant"
}
] |
260 | {
"selfies": [
"[C][C][N][C][C]",
"[C][C][O]",
"[C][O][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2][=N][N][=C][Branch1][C][Cl][C][Ring1][#C][=C][Ring2][Ring1][Ring1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][C][Cl][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"CCNCC",
"CCO",
"COc1ccc2c(-c3ccc(CCl)cc3)nnc(Cl)c2c1",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"CCN(CC)Cc1ccc(-c2nnc(Cl)c3cc(OC)ccc23)cc1"
]
} | 156 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "156",
"role": "assistant"
}
] |
261 | {
"selfies": [
"[C][O]",
"[C][O-1]",
"[Cl]",
"[O][=C][N][C][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][=N][=O]",
"[Na+1]",
"[C][O][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Ring1][#Branch2][=O]"
],
"smiles": [
"CO",
"C[O-]",
"Cl",
"O=C1Nc2c(ccc(Cl)c2[N+](=O)[O-])C1=O",
"[Na+]",
"COc1ccc2c(c1[N+](=O)[O-])NC(=O)C2=O"
]
} | 57 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "57",
"role": "assistant"
}
] |
262 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C][N][C][C][C][NH1][C][Branch1][Ring1][C][=O][=C][Branch1][C][C][C][=Ring1][Branch2][C][Ring1][N][=O]",
"[O][=C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][Ring1][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C][N][C][C][C][NH1][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N][=C][Branch1][C][C][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O]"
],
"smiles": [
"CCN(CC)CCN1CCc2[nH]c(C=O)c(C)c2C1=O",
"O=C1Cc2cc(F)cc(Br)c2N1",
"CCN(CC)CCN1CCc2[nH]c(C=C3C(=O)Nc4c(Br)cc(F)cc43)c(C)c2C1=O"
]
} | 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": "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": "440",
"role": "assistant"
}
] |
263 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1]",
"[O][=P][Branch1][C][Cl][Branch1][C][Cl][Cl]",
"[C][O][C][=C][C][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Branch1][C][Cl][C][Ring1][#C][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"COc1ccc2c(CCc3ccccc3)n[nH]c(=O)c2c1",
"O=P(Cl)(Cl)Cl",
"COc1ccc2c(CCc3ccccc3)nnc(Cl)c2c1"
]
} | 537 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "537",
"role": "assistant"
}
] |
264 | {
"selfies": [
"[C][C][Branch1][C][C][O][B][Branch1][C][O][C][=C][C][Branch2][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][O][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][C][N][C][=C][C][=C][Ring2][Ring1][O][Ring1][Branch1][=C][C][=C][Ring2][Ring2][Branch1][Ring2][Ring2][#Branch2]"
],
"smiles": [
"CC1(C)OB(O)c2cc(CN)ccc21",
"CCN(CC)CC",
"CCOC(C)=O",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"CN(C)C=O",
"Cl",
"F[P-](F)(F)(F)(F)F",
"O=C(O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)n2cccc12",
"CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21"
]
} | 790 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "790",
"role": "assistant"
}
] |
265 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch2][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Ring1][P]",
"[Cl]",
"[C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][C][Ring1][#Branch2]"
],
"smiles": [
"C1COCCO1",
"COc1ccncc1CN1CCC(N(C(=O)OC(C)(C)C)C(C)C)CC1",
"Cl",
"COc1ccncc1CN1CCC(NC(C)C)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>",
"role": "user"
},
{
"content": "575",
"role": "assistant"
}
] |
266 | {
"selfies": [
"[C][C][#C][O][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=Branch1][C][=O][C][N]",
"[Cl]",
"[Cl]",
"[O]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][#C][O][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C]"
],
"smiles": [
"CC#COCC(NC(=O)OC(C)(C)C)C(=O)O",
"CCN(C(C)C)C(C)C",
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"COC(=O)CN",
"Cl",
"Cl",
"O",
"On1nnc2ccccc21",
"CC#COCC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)OC"
]
} | 129 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "129",
"role": "assistant"
}
] |
267 | {
"selfies": [
"[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]",
"[O][=S][Branch1][C][Cl][Cl]",
"[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][Cl]"
],
"smiles": [
"N#Cc1ccccc1C(=O)O",
"O=S(Cl)Cl",
"N#Cc1ccccc1C(=O)Cl"
]
} | 3 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "3",
"role": "assistant"
}
] |
268 | {
"selfies": [
"[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O]",
"[N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"Cc1ccc([N+](=O)[O-])cc1C(=O)O",
"NC(CO)Cc1ccccc1",
"Cc1ccc([N+](=O)[O-])cc1C(=O)NC(CO)Cc1ccccc1"
]
} | 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 main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
269 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[N][#C][C][=C][C][=C][Branch1][O][C][=C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][=C]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[N][C][C][=C][C][=C][Branch1][O][C][=C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][=C]"
],
"smiles": [
"C1CCOC1",
"N#Cc1ccc(C=CC2CCCCC2)cn1",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"NCc1ccc(C=CC2CCCCC2)cn1"
]
} | 205 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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>",
"role": "user"
},
{
"content": "205",
"role": "assistant"
}
] |
270 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=N][C][=C][C][Branch2][Ring2][Branch2][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][N][O]",
"[Cl][C][Cl]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]",
"[C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][Br][=C][C][Branch2][Ring2][Branch2][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N][O]"
],
"smiles": [
"COC(=O)c1ncc2c(cc(-c3cccc(C(F)(F)F)c3)c(=O)n2Cc2ccccc2)c1O",
"ClCCl",
"O=C1CCC(=O)N1Br",
"COC(=O)c1nc(Br)c2c(cc(-c3cccc(C(F)(F)F)c3)c(=O)n2Cc2ccccc2)c1O"
]
} | 665 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "665",
"role": "assistant"
}
] |
271 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2]",
"[C][N][Branch1][C][C][P][=Branch1][C][=O][Branch1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C]",
"[F][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1]",
"[H-1]",
"[Na+1]",
"[C][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][S][O][C][C][O][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][=C][Ring1][P]"
],
"smiles": [
"C1CCOC1",
"CCC(C)Oc1ccc(OCCO)cc1",
"CN(C)P(=O)(N(C)C)N(C)C",
"Fc1cccc(F)n1",
"[H-]",
"[Na+]",
"CCC(C)Oc1ccc(OCCOc2cccc(F)n2)cc1"
]
} | 541 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "541",
"role": "assistant"
}
] |
272 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]",
"[C][N][Branch1][C][C][C][=O]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]",
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)Oc1ccc(CC(=O)O)cc1",
"CN(C)C=O",
"O=C(Cl)C(=O)Cl",
"CC(C)(C)[Si](C)(C)Oc1ccc(CC(=O)Cl)cc1"
]
} | 56 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "56",
"role": "assistant"
}
] |
273 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][C][C][C][N][C][Ring1][#Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][=Branch2][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2]"
],
"smiles": [
"CC#N",
"CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21",
"CCOC(C)=O",
"COc1ccc(N2CCCCn3c2nc2c(Cl)ccc(CO)c23)c(Cl)c1",
"COc1ccc(N2CCCCn3c2nc2c(Cl)ccc(C=O)c23)c(Cl)c1"
]
} | 520 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "520",
"role": "assistant"
}
] |
274 | {
"selfies": [
"[C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=C][C]",
"[C][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][=N][N]",
"[C][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][O]"
],
"smiles": [
"CC(=O)c1cc(C(C)(C)C)c(O)c(C(=O)O)c1C",
"COc1cc(S(=O)(=O)C(F)(F)F)ccc1N",
"COc1cc(S(=O)(=O)C(F)(F)F)ccc1NC(=O)c1c(C)c(C(C)=O)cc(C(C)(C)C)c1O"
]
} | 50 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "50",
"role": "assistant"
}
] |
275 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][Cl]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Branch1][N][N][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][=C][N][=C][Ring1][P][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CCOC(=O)Cl",
"CS(=O)(=O)c1ccc(Oc2ncnc3c2cnn3C2CCNCC2)cc1",
"O=C(O)C(F)(F)F",
"CCOC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)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>",
"role": "user"
},
{
"content": "219",
"role": "assistant"
}
] |
276 | {
"selfies": [
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][S]",
"[O]",
"[K+1]",
"[OH1-1]",
"[O][=C][Branch2][Ring1][C][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CCO",
"CCOC(=O)C1(CNC(=O)c2ccccc2)CCCCC1",
"O",
"[K+]",
"[OH-]",
"O=C(NCC1(C(=O)O)CCCCC1)c1ccccc1"
]
} | 281 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "281",
"role": "assistant"
}
] |
277 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][N][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][=C][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][#Branch2][Branch1][C][C][C]",
"[Cl][C][Cl]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][=C][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][#Branch2][Branch1][C][C][C]"
],
"smiles": [
"CC(=O)OC(C)=O",
"CCN(CC)CC",
"CCNC1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc2C1(C)C",
"ClCCl",
"CCN(C(C)=O)C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc2C1(C)C"
]
} | 369 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "369",
"role": "assistant"
}
] |
278 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][C][C][Ring1][=Branch1]",
"[C][N][C][C][C][C][Ring1][Branch1][=O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][#C]"
],
"smiles": [
"CC(C)(C)OC(=O)NC1CCNCC1",
"CN1CCCC1=O",
"O=[N+]([O-])c1cccnc1Cl",
"CC(C)(C)OC(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1"
]
} | 220 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "220",
"role": "assistant"
}
] |
279 | {
"selfies": [
"[C][C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=N][Ring1][#Branch1]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[Cl][C][Cl]",
"[C][C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][Branch1][C][Br][=C][C][=N][Ring1][#Branch1]"
],
"smiles": [
"CC(O)c1cc(Br)ccn1",
"CN(C)c1ccncc1",
"CS(=O)(=O)Cl",
"ClCCl",
"CC(OS(C)(=O)=O)c1cc(Br)ccn1"
]
} | 0 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "0",
"role": "assistant"
}
] |
280 | {
"selfies": [
"[C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][N+1][=Branch1][C][=O][O-1][N][C][Branch1][C][N][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=O]"
],
"smiles": [
"CC(=O)NC(Cc1ccc(O)cc1)C(=O)O",
"CCN(CC)CC",
"CN(C)C=O",
"CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(CCC[N+](=O)[O-])NC(N)=NNC(=O)C(N)Cc1ccccc1",
"F[P-](F)(F)(F)(F)F",
"c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1",
"CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(CCC[N+](=O)[O-])NC(N)=NNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(C)=O"
]
} | 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": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "133",
"role": "assistant"
}
] |
281 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1]",
"[Cl]",
"[Na+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1",
"Cl",
"[Na+]",
"[OH-]",
"O=C(O)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1"
]
} | 247 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
282 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=C][Ring1][=C]",
"[Li+1]",
"[OH1-1]",
"[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Br][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][N][=C][Ring1][S]"
],
"smiles": [
"C1CCOC1",
"COC(=O)c1cc(Br)cc(-c2ccc(C)cn2)c1",
"[Li+]",
"[OH-]",
"Cc1ccc(-c2cc(Br)cc(C(=O)O)c2)nc1"
]
} | 247 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
283 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NC1(C(=O)O)CCN(c2ncnc3[nH]ccc23)CC1",
"CCN(C(C)C)C(C)C",
"CCOC(C)=O",
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"CN1CCCC1=O",
"COC(=O)CC(N)c1ccc(Cl)cc1",
"F[P-](F)(F)(F)(F)F",
"COC(=O)CC(NC(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1"
]
} | 599 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "599",
"role": "assistant"
}
] |
284 | {
"selfies": [
"[O][=S][=Branch1][C][=O][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]",
"[O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"Oc1c(Cl)cccc1-c1ccncc1",
"c1ccncc1",
"O=S(=O)(Oc1c(Cl)cccc1-c1ccncc1)C(F)(F)F"
]
} | 731 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "731",
"role": "assistant"
}
] |
285 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]",
"[C][C][=C][C][=C][Branch2][Ring1][Branch2][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][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"Cc1ccc(N)cc1[N+](=O)[O-]",
"ClCCl",
"O=C(Cl)c1cccc(C(F)(F)F)c1",
"Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]"
]
} | 11 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "11",
"role": "assistant"
}
] |
286 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[C][C][Branch1][Ring1][C][O][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S]",
"[Cl][C][Cl]",
"[C][C][Branch1][O][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S]"
],
"smiles": [
"CCN(CC)CC",
"CS(=O)(=O)Cl",
"CC(CO)CN1CCC(c2noc3cc(F)ccc23)CC1",
"ClCCl",
"CC(COS(C)(=O)=O)CN1CCC(c2noc3cc(F)ccc23)CC1"
]
} | 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": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "0",
"role": "assistant"
}
] |
287 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[Na+1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C]"
],
"smiles": [
"CC(C)(C)OC(=O)NC1CCC(N)CC1",
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"O=C(O)c1cccnc1",
"O=C([O-])O",
"On1nnc2ccccc21",
"[Na+]",
"CC(C)(C)OC(=O)NC1CCC(NC(=O)c2cccnc2)CC1"
]
} | 674 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "674",
"role": "assistant"
}
] |
288 | {
"selfies": [
"[C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]",
"[O]",
"[C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NCC(=O)OCc1ccccc1)C(C)C)C(C)C",
"CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)O",
"O",
"CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NCC(=O)O)C(C)C)C(C)C"
]
} | 186 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "186",
"role": "assistant"
}
] |
289 | {
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][S][Br]",
"[Cl][C][Cl]",
"[N][C][=N][C][=C][S][Ring1][Branch1]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]",
"[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][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][Br]"
],
"smiles": [
"CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1Br",
"ClCCl",
"Nc1nccs1",
"O=C1CCC(=O)N1Br",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1Br"
]
} | 681 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "681",
"role": "assistant"
}
] |
290 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NC(C(=O)N1CCCC1c1ccnc(-n2cnc3ccccc32)c1)C1CCCCC1",
"ClCCl",
"O=C(O)C(F)(F)F",
"NC(C(=O)N1CCCC1c1ccnc(-n2cnc3ccccc32)c1)C1CCCCC1"
]
} | 431 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "431",
"role": "assistant"
}
] |
291 | {
"selfies": [
"[C][O]",
"[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][O]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C]"
],
"smiles": [
"CO",
"Cc1c(C(=O)O)ccc(O)c1O",
"O=S(=O)(O)O",
"COC(=O)c1ccc(O)c(O)c1C"
]
} | 33 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "33",
"role": "assistant"
}
] |
292 | {
"selfies": [
"[C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O]"
],
"smiles": [
"CC(C)CC(O)CC(C)C",
"CCN(CC)CC",
"CS(=O)(=O)Cl",
"ClC(Cl)Cl",
"CC(C)CC(CC(C)C)OS(C)(=O)=O"
]
} | 0 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "0",
"role": "assistant"
}
] |
293 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][C][Al+1][C][C][Branch1][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][Br][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C]",
"[H-1]",
"[O][=C][C][C][C][N][C][Branch1][C][Br][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C]"
],
"smiles": [
"C1CCOC1",
"CC(C)C[Al+]CC(C)C",
"CCOC(=O)CCCn1c(Br)c(Cc2ccc(Cl)cc2)c2ccccc21",
"[H-]",
"O=CCCCn1c(Br)c(Cc2ccc(Cl)cc2)c2ccccc21"
]
} | 260 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "260",
"role": "assistant"
}
] |
294 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Ring1][=Branch2]",
"[O][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][C][=C][Ring1][=C]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)Oc1ccc(B(O)O)cc1",
"O=Cc1ccc(Br)cc1",
"CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C=O)cc2)cc1"
]
} | 837 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "837",
"role": "assistant"
}
] |
295 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2]",
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][C][=O][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2]",
"[O][B][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]",
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][C][=O][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)c1cc(Br)c(O)c(C=O)c1",
"CC(C)(C)c1cc(C=O)c(O)c(-c2ccc(OC(F)(F)F)cc2)c1",
"OB(O)c1ccc(Oc2ccccc2)cc1",
"CC(C)(C)c1cc(C=O)c(O)c(-c2ccc(Oc3ccccc3)cc2)c1"
]
} | 837 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "837",
"role": "assistant"
}
] |
296 | {
"selfies": [
"[N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O]",
"[O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][Cl][C][=C][C][Branch1][C][Br][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O]"
],
"smiles": [
"Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl",
"O=C(O)c1cc(Br)c2ccccc2c1O",
"O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl)c1cc(Br)c2ccccc2c1O"
]
} | 50 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "50",
"role": "assistant"
}
] |
297 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][N][C][C][N][Branch2][Ring1][=C][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"C1CCOC1",
"CO",
"COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(C)CC3)nc2c1",
"O",
"[Na+]",
"[OH-]",
"CN1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1"
]
} | 247 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
298 | {
"selfies": [
"[C][C][Branch1][C][C][O][B][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][N][C][=C][N][=C][Branch1][C][N][C][=N][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][=C][O][C][Ring2][Ring1][Ring2][Branch1][C][C][C]",
"[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]",
"[N][C][=C][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=N][F][C][=N][Ring2][Ring1][Ring2]"
],
"smiles": [
"CC1(C)OB(c2ccc(-c3cnc(N)cn3)c(F)c2)OC1(C)C",
"Clc1ccccc1Br",
"Nc1cnc(-c2ccc(-c3ccccc3Cl)cc2F)cn1"
]
} | 933 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "933",
"role": "assistant"
}
] |
299 | {
"selfies": [
"[C][C][=C][Branch1][Ring1][C][=O][NH1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][#C]",
"[O][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][=Branch1]",
"[C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][Ring2][N][C][=O][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][=C][NH1][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][#C]"
],
"smiles": [
"Cc1c(C=O)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2",
"O=CNc1cc(F)cc2c1NC(=O)C2",
"Cc1c(C=C2C(=O)Nc3c(NC=O)cc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2"
]
} | 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": "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": "440",
"role": "assistant"
}
] |