id
int64 0
360k
| molecules
dict | ground_truth
stringclasses 1k
values | messages
listlengths 3
3
|
|---|---|---|---|
500 |
{
"selfies": [
"[C][C][Branch1][C][C][N][=C][=O]",
"[C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Ring1][#C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][NH1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][Ring1][P][=Ring1][#Branch2]",
"[Cl][C][C][Cl]",
"[C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Ring1][#C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][NH1][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][C][Ring2][Ring1][#Branch1][=Ring1][S]"
],
"smiles": [
"CC(C)N=C=O",
"Cc1c(NC(=O)c2nccn2C)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(N)ccc3c12",
"ClCCCl",
"Cc1c(NC(=O)c2nccn2C)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(NC(=O)NC(C)C)ccc3c12"
]
}
|
176
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "176",
"role": "assistant"
}
] |
501 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][=Branch1][C][=O][O-1]",
"[C][O][C][C][O][C]",
"[C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][=C][Branch1][C][Br][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][S][Ring1][=Branch2]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][B][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[Na+1]",
"[Na+1]",
"[Pd+2]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][=Branch1][Ring1][#C]"
],
"smiles": [
"CC(=O)[O-]",
"CC(=O)[O-]",
"COCCOC",
"Cc1c(C(N)=O)n(C)c2c(Br)cc(C#N)cc12",
"O=C([O-])[O-]",
"OB(O)c1ccc(Cl)cc1",
"[Na+]",
"[Na+]",
"[Pd+2]",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"Cc1c(C(N)=O)n(C)c2c(-c3ccc(Cl)cc3)cc(C#N)cc12"
]
}
|
833
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "833",
"role": "assistant"
}
] |
502 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][C][N]",
"[C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][#C][C][O][C][=N][S][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][O][F]",
"[C][C][=C][C][Branch1][C][F][=C][Branch2][Ring2][=Branch2][C][O][C][=N][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][#C][F]"
],
"smiles": [
"CC(C)(C)NCC(O)CCN",
"Cc1cc(F)c(COc2nsc(NC(=O)Oc3ccccc3)c2C(N)=O)cc1F",
"Cc1cc(F)c(COc2nsc(NC(=O)NCCC(O)CNC(C)(C)C)c2C(N)=O)cc1F"
]
}
|
488
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "488",
"role": "assistant"
}
] |
503 |
{
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][Branch1][#C][O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N+1][Branch1][C][C][C]",
"[C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=Branch1][C][=O][O]",
"[Cl][C][Cl]",
"[F][B-1][Branch1][C][F][Branch1][C][F][F]",
"[N][C][Branch1][S][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C]",
"[C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C]"
],
"smiles": [
"CCN(CC)CC",
"CN(C)C(On1nnc2ccccc21)=[N+](C)C",
"COc1ccc(C#N)cc1C=CC(=O)O",
"ClCCl",
"F[B-](F)(F)F",
"NC(CC(=O)OCc1ccccc1)CN1CCC(Oc2ccc(F)cc2)CC1",
"COc1ccc(C#N)cc1C=CC(=O)NC(CC(=O)OCc1ccccc1)CN1CCC(Oc2ccc(F)cc2)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": "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": "767",
"role": "assistant"
}
] |
504 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][O]",
"[C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2][C][=C][C][=N][Ring2][Ring1][C]",
"[H][H]",
"[Pt]",
"[C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][=N][Ring1][S]"
],
"smiles": [
"CC(=O)O",
"CO",
"COCC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])c(C)c2C)ccn1",
"[H][H]",
"[Pt]",
"COCC(=O)Nc1cc(Oc2ccc(N)c(C)c2C)ccn1"
]
}
|
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": "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": "335",
"role": "assistant"
}
] |
505 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][Branch1][C][C][=O]",
"[C][O][C][C][O][C][Branch2][Ring2][N][N][C][=N][C][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][C][N][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2][C][Branch1][C][O][C][Ring2][Ring1][S][O]",
"[Na+1]",
"[C][O][C][C][O][C][Branch2][Ring2][P][N][C][=N][C][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Branch2][C][N][C][Branch1][C][C][C][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N][C][Branch1][C][O][C][Ring2][Ring2][Ring1][O]"
],
"smiles": [
"CC(=O)O",
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"CC(C)=O",
"COCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CN)nc32)C(O)C1O",
"[Na+]",
"COCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(C)C)nc32)C(O)C1O"
]
}
|
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": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "236",
"role": "assistant"
}
] |
506 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][O][C][C][C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][N][=C][Ring1][#C][O][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Ring2]",
"[C][O]",
"[Cl]",
"[Na+1]",
"[OH1-1]",
"[C][C][O][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring1][#C][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CCOC(=O)CCc1ccc(OCCCc2cn(-c3ccc(C(F)(F)F)cn3)nc2OCC)c(OCc2ccccc2)c1",
"CO",
"Cl",
"[Na+]",
"[OH-]",
"CCOc1nn(-c2ccc(C(F)(F)F)cn2)cc1CCCOc1ccc(CCC(=O)O)cc1OCc1ccccc1"
]
}
|
7
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "7",
"role": "assistant"
}
] |
507 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][Ring1][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][=C]",
"[Cl]",
"[Cl]",
"[O]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring2][N][C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][S]"
],
"smiles": [
"CC(C)(C)OC(=O)NC1CCC(CCC(=O)O)CC1",
"CCN(CC)CC",
"CCN=C=NCCCN(C)C",
"CN(C)C=O",
"COc1ccc(Br)c(CC2CCNCC2)c1",
"Cl",
"Cl",
"O",
"On1nnc2ccccc21",
"COc1ccc(Br)c(CC2CCN(C(=O)CCC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)c1"
]
}
|
146
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "146",
"role": "assistant"
}
] |
508 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][C][Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#C]",
"[C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[C][C][N][C][=C][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Cl][C][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][Ring2][Ring2][C]"
],
"smiles": [
"CC(C)(C)c1cccc(NC(=O)c2ccc(N3CCN(c4ccc(C(=O)O)cc4)CC3)c(F)c2)c1",
"CCn1ccc2ccc(NC(=O)c3ccc(N4CCNCC4)nc3)cc21",
"O=C(O)c1ccc(Br)c(Cl)c1",
"CCn1ccc2ccc(NC(=O)c3ccc(N4CCN(c5ccc(C(=O)O)cc5Cl)CC4)nc3)cc21"
]
}
|
294
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "294",
"role": "assistant"
}
] |
509 |
{
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1]",
"[C][C][Branch1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][O][Ring2][Ring1][#C]"
],
"smiles": [
"CN(C)C=O",
"CN(C)c1ccncc1",
"COC(=O)C1CCOc2cc(Oc3ccc(C(=O)O)cc3)c(C#N)cc21",
"CC(CN)c1ccccc1",
"ClCCl",
"O=C(Cl)C(=O)Cl",
"c1ccncc1",
"COC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCC(C)c4ccccc4)cc3)c(C#N)cc21"
]
}
|
334
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
510 |
{
"selfies": [
"[C][N][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][=N][Cl][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][=N]",
"[O][C][C][C][N][C][Ring1][Branch1]",
"[C][N][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][=N][Cl][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][=C][=N][Ring2][Ring2][C]"
],
"smiles": [
"CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC(=O)O)c2n1",
"OC1CCNC1",
"CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC(=O)N3CCC(O)C3)c2n1"
]
}
|
146
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "146",
"role": "assistant"
}
] |
511 |
{
"selfies": [
"[C][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][C][Br]",
"[C][N][Branch1][C][C][C][=O]",
"[C][=C][NH1][C][=N][Ring1][Branch1]",
"[C][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1]"
],
"smiles": [
"CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)CCCBr",
"CN(C)C=O",
"c1c[nH]cn1",
"CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)CCCn1ccnc1"
]
}
|
495
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "495",
"role": "assistant"
}
] |
512 |
{
"selfies": [
"[C][C][N][C][=Branch1][C][=O][N][O][C][C][=Branch1][C][=O][O]",
"[C][C][O][C][Branch1][Ring2][O][C][C][C][Branch1][C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O]",
"[C][C][N][C][=Branch1][C][=O][N][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][Ring2][O][C][C][O][C][C]"
],
"smiles": [
"CCNC(=O)NOCC(=O)O",
"CCOC(OCC)C(C)N(Cc1cccc2ccccc12)C(=O)C(N)Cc1ccc(OC(C)(C)C)cc1",
"CCNC(=O)NOCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2ccccc12)C(C)C(OCC)OCC"
]
}
|
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": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "133",
"role": "assistant"
}
] |
513 |
{
"selfies": [
"[C][S][Branch1][C][C][=O]",
"[O][=C][Branch2][Ring1][C][N][C][=C][N][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][C][C][Ring1][Ring1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl]",
"[Cs+1]",
"[Cs+1]",
"[O][=C][Branch2][Ring2][=Branch1][N][C][=C][N][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=C][C][Ring1][P][=N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1]"
],
"smiles": [
"CS(C)=O",
"O=C(Nc1cn2cc(O)ccc2n1)C1CC1",
"O=C([O-])[O-]",
"O=[N+]([O-])c1ccc(F)cc1Cl",
"[Cs+]",
"[Cs+]",
"O=C(Nc1cn2cc(Oc3ccc([N+](=O)[O-])c(Cl)c3)ccc2n1)C1CC1"
]
}
|
845
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "845",
"role": "assistant"
}
] |
514 |
{
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][C][=Ring1][N][C]",
"[Na+1]",
"[OH1-1]",
"[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][O]"
],
"smiles": [
"CO",
"COC(=O)c1c(-c2ccccc2Cl)noc1C",
"[Na+]",
"[OH-]",
"Cc1onc(-c2ccccc2Cl)c1C(=O)O"
]
}
|
152
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "152",
"role": "assistant"
}
] |
515 |
{
"selfies": [
"[C][C][N][C][C][N][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[Cl][C][C][Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][C][C][N][Branch2][Ring2][P][C][C][C][=C][N][N][=C][N][=C][Branch2][Ring1][=C][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P][C][=Ring2][Ring1][O][Ring2][Ring1][Branch2][C][C][Ring2][Ring2][C]",
"[O][=C][Branch2][Branch1][=N][C][C][C][N][Branch2][Ring2][P][C][C][C][=C][N][N][=C][N][=C][Branch2][Ring1][=C][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P][C][=Ring2][Ring1][O][Ring2][Ring1][Branch2][C][C][Ring2][Ring2][C][N][C][C][N][C][C][Ring1][=Branch1]"
],
"smiles": [
"C1CNCCN1",
"CN(C)c1ccncc1",
"ClCCCl",
"ClCCl",
"O=C(O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1",
"O=C(C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1)N1CCNCC1"
]
}
|
146
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "146",
"role": "assistant"
}
] |
516 |
{
"selfies": [
"[C][C][C][Branch1][=Branch1][C][C][C][C][Cl][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][S]",
"[Cl][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N]",
"[C][C][C][Branch2][Ring1][#Branch2][C][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][N]"
],
"smiles": [
"CCC1(CCCCCl)C(=O)Nc2cc(F)ccc21",
"Clc1cccc(N2CCNCC2)c1",
"CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2cc(F)ccc21"
]
}
|
138
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "138",
"role": "assistant"
}
] |
517 |
{
"selfies": [
"[C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=C][Ring1][N][C][S][C][=N][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Branch1][C][F][C][=C][Ring1][N][NH1][Ring1][#C]",
"[Cl][C][Cl]",
"[O][=C][Branch1][Ring1][O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]",
"[Br-1]",
"[K+1]",
"[C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=C][Ring1][N][C][S][=Branch1][C][=O][C][=N][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Branch1][C][F][C][=C][Ring1][N][NH1][Ring1][#C]"
],
"smiles": [
"Cc1c(OCC(F)(F)F)ccnc1CSc1nc2cc(-n3ccnc3)c(F)cc2[nH]1",
"ClCCl",
"O=C(OO)c1cccc(Cl)c1",
"[Br-]",
"[K+]",
"Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2cc(-n3ccnc3)c(F)cc2[nH]1"
]
}
|
595
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "595",
"role": "assistant"
}
] |
518 |
{
"selfies": [
"[C][=C][C][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][#Branch1]",
"[C][C][Branch1][C][C][Si][Branch1][C][Cl][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[O]",
"[C][=C][NH1][C][=N][Ring1][Branch1]",
"[C][=C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][Si][Branch1][=Branch1][C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][Ring1][P]"
],
"smiles": [
"C=Cc1cccc2ccc(O)cc12",
"CC(C)[Si](Cl)(C(C)C)C(C)C",
"CN(C)C=O",
"O",
"c1c[nH]cn1",
"C=Cc1cccc2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc12"
]
}
|
746
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "746",
"role": "assistant"
}
] |
519 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[N][C][=Branch1][C][=O][C][C][C][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[N][C][C][C][C][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C]"
],
"smiles": [
"C1CCOC1",
"NC(=O)C1CCc2[nH]c3ccc(F)cc3c2C1",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"NCC1CCc2[nH]c3ccc(F)cc3c2C1"
]
}
|
112
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key 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": "112",
"role": "assistant"
}
] |
520 |
{
"selfies": [
"[N][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O]",
"[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O]"
],
"smiles": [
"Nn1nc(-c2ccc(F)cc2)c2ccccc2c1=O",
"O=C(O)Cc1ccc(Cl)cc1",
"O=C(Cc1ccc(Cl)cc1)Nn1nc(-c2ccc(F)cc2)c2ccccc2c1=O"
]
}
|
459
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "459",
"role": "assistant"
}
] |
521 |
{
"selfies": [
"[C][C][O][P][=Branch1][C][=O][Branch2][Branch1][#Branch2][C][O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring2][=Branch1][C][=N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][=C][O][C][C]",
"[C][Si][Branch1][C][C][Branch1][C][C][Br]",
"[Cl][C][Cl]",
"[O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][Cl][C][=C][Branch1][O][O][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][=N][Cl][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CCOP(=O)(COc1cc(Cl)c(-c2nc3ccc(C(=O)Nc4ccc5ccccc5n4)cc3[nH]2)c(Cl)c1)OCC",
"C[Si](C)(C)Br",
"ClCCl",
"O=C(Nc1ccc2ccccc2n1)c1ccc2nc(-c3c(Cl)cc(OCP(=O)(O)O)cc3Cl)[nH]c2c1"
]
}
|
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": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "535",
"role": "assistant"
}
] |
522 |
{
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][Branch1][#C][O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N+1][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][C][C][N]",
"[F][B-1][Branch1][C][F][Branch1][C][F][F]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=C][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][=N][=C][Ring2][Ring1][Ring2]",
"[C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=C][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][=N][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CCN(CC)CC",
"CN(C)C(On1nnc2ccccc21)=[N+](C)C",
"CN(C)CCCN",
"F[B-](F)(F)F",
"O=C(O)c1cccc(Nc2cncc(-c3ccc(O)cc3)n2)c1",
"CN(C)CCCNC(=O)c1cccc(Nc2cncc(-c3ccc(O)cc3)n2)c1"
]
}
|
334
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
523 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Ring2][Ring1][=Branch1]",
"[O]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[C][C][N][C][C][O][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CC(=O)N1CCOC(CN2c3ccccc3CCc3ccccc32)C1",
"O",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"CCN1CCOC(CN2c3ccccc3CCc3ccccc32)C1"
]
}
|
112
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "112",
"role": "assistant"
}
] |
524 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=C][Ring1][S][O][C][C][O][C][C][C][C][C][O][Ring1][=Branch1]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][N][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][Ring1][C][O][C][Branch1][=N][O][C][C][O][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2]"
],
"smiles": [
"C1CCOC1",
"COC(=O)c1ccc(-n2nc(C(C)(C)C)cc2N)cc1OCCOC1CCCCO1",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"CC(C)(C)c1cc(N)n(-c2ccc(CO)c(OCCOC3CCCCO3)c2)n1"
]
}
|
444
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "444",
"role": "assistant"
}
] |
525 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O-1]",
"[C][N][Branch1][C][C][C][=O]",
"[N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]",
"[N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2]",
"[O]",
"[K+1]",
"[N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F][=C][Ring1][#C][Cl]"
],
"smiles": [
"CC(C)(C)[O-]",
"CN(C)C=O",
"NC(=O)c1nccc(Cl)c1Cl",
"Nc1ccc(O)c(F)c1",
"O",
"[K+]",
"NC(=O)c1nccc(Oc2ccc(N)cc2F)c1Cl"
]
}
|
351
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "351",
"role": "assistant"
}
] |
526 |
{
"selfies": [
"[C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]",
"[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[O]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"CC1(CCCO)NC(=O)NC1=O",
"Cc1ccc(S(=O)(=O)Cl)cc1",
"ClC(Cl)Cl",
"O",
"c1ccncc1",
"Cc1ccc(S(=O)(=O)OCCCC2(C)NC(=O)NC2=O)cc1"
]
}
|
197
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "197",
"role": "assistant"
}
] |
527 |
{
"selfies": [
"[N][#C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[O][=C][Branch1][C][O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring2][Ring1][C]",
"[N][#C][C][=C][C][=C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring2][Ring1][C][C][Branch1][C][Cl][=C][Ring2][Ring2][Ring1]"
],
"smiles": [
"N#Cc1ccc(N)c(Cl)c1",
"O=C(O)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21",
"N#Cc1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1"
]
}
|
365
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "365",
"role": "assistant"
}
] |
528 |
{
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][N][C][=C][Branch1][Ring1][O][C][C][=C][C][=Ring2][Ring1][Branch1][Ring1][Branch2][=N][Ring2][Ring1][N]",
"[Cl]",
"[K+1]",
"[OH1-1]",
"[C][O][C][C][=C][C][=C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][N][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][=N]"
],
"smiles": [
"CO",
"COC(=O)c1cccc(Cc2c(-c3ccc(C(F)(F)F)cc3)nn3cc(OC)ccc23)n1",
"Cl",
"[K+]",
"[OH-]",
"COc1ccc2c(Cc3cccc(C(=O)O)n3)c(-c3ccc(C(F)(F)F)cc3)nn2c1"
]
}
|
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 reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "152",
"role": "assistant"
}
] |
529 |
{
"selfies": [
"[C][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2][=O]",
"[C][O][C][=Branch1][C][=O][C][C][C][C][C][Branch2][Branch1][#Branch1][N][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][C][Ring2][Ring1][=C][=O][C][Ring2][Ring2][Branch1]",
"[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][S][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccccc4)cc3)cc2C1=O",
"COC(=O)C1CCCC(N2Cc3ccc(-c4ccc(NC(=O)c5nc(-c6ccccc6)oc5C)cc4)cc3C2=O)C1",
"Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccc(-c2ccc3c(c2)C(=O)N(C2CCCC(C(=O)O)C2)C3)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": "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": "88",
"role": "assistant"
}
] |
530 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][O][C][=C][Branch1][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][C][O]",
"[O]",
"[O][=C][Branch1][C][Cl][O][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]",
"[C][O][C][=C][Branch1][Ring1][C][O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][O][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]"
],
"smiles": [
"C1CCOC1",
"CCN(C(C)C)C(C)C",
"COc1c(N)cc(C(C)(C)C)cc1CO",
"O",
"O=C(Cl)OCC(Cl)(Cl)Cl",
"COc1c(CO)cc(C(C)(C)C)cc1NC(=O)OCC(Cl)(Cl)Cl"
]
}
|
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": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "102",
"role": "assistant"
}
] |
531 |
{
"selfies": [
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][S][C]",
"[Cl]",
"[Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Ring2][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[C][O][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCN=C=NCCCN(C)C",
"CN(C)c1ccncc1",
"COC(=O)C(N)CCSC",
"Cl",
"Cl",
"ClCCl",
"O=C(O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1",
"COC(=O)C(CCSC)NC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1"
]
}
|
652
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "652",
"role": "assistant"
}
] |
532 |
{
"selfies": [
"[C][C][C][C][=N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][=N][C][C][C][C][=O]",
"[C][C][O]",
"[O][=C][Branch1][C][O-1][O]",
"[BH4-1]",
"[Na+1]",
"[Na+1]",
"[C][C][C][C][=N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][=N][C][C][C][C][O]"
],
"smiles": [
"CCCc1nc2cnc3ccccc3c2n1CCCC=O",
"CCO",
"O=C([O-])O",
"[BH4-]",
"[Na+]",
"[Na+]",
"CCCc1nc2cnc3ccccc3c2n1CCCCO"
]
}
|
223
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "223",
"role": "assistant"
}
] |
533 |
{
"selfies": [
"[C][C][C][N][Branch2][Ring1][Branch1][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Branch1][C][O][C][Ring1][=Branch2][C][=Branch1][C][=O][C][C][N][Ring2][Ring1][Ring2]",
"[C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][Ring1][=Branch2][C]",
"[Cl]",
"[Cl]",
"[C][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Branch1][C][O][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2][C][C][=C][Ring2][Ring1][=C][C]"
],
"smiles": [
"CC1CN(CCCN2CCC3(CC3)C(O)C2)C(=O)CCN1",
"Cc1ccc(N=C=O)cc1C",
"Cl",
"Cl",
"Cc1ccc(NC(=O)N2CCC(=O)N(CCCN3CCC4(CC4)C(O)C3)CC2C)cc1C"
]
}
|
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": "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": "323",
"role": "assistant"
}
] |
534 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][N][C][C][=C][Branch1][Ring1][C][O][NH1][N][=Ring1][#Branch1][C][=C][Ring1][=N]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[Mn+4]",
"[O-2]",
"[O-2]",
"[C][O][C][=C][C][=C][Branch1][N][C][C][=C][Branch1][Ring1][C][=O][NH1][N][=Ring1][#Branch1][C][=C][Ring1][=N]"
],
"smiles": [
"COc1ccc(-c2cc(CO)[nH]n2)cc1",
"ClC(Cl)Cl",
"[Mn+4]",
"[O-2]",
"[O-2]",
"COc1ccc(-c2cc(C=O)[nH]n2)cc1"
]
}
|
573
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "573",
"role": "assistant"
}
] |
535 |
{
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][=C][Ring1][S][C][C][=C][Ring2][Ring1][=N]",
"[Cl]",
"[Na+1]",
"[OH1-1]",
"[C][C][=N][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S][=C][Branch1][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]"
],
"smiles": [
"CO",
"COC(=O)c1ccc(C(=O)NNC(C)=C2C(=O)N(c3ccc4ccccc4n3)N=C2C)cc1",
"Cl",
"[Na+]",
"[OH-]",
"CC1=NN(c2ccc3ccccc3n2)C(=O)C1=C(C)NNC(=O)c1ccc(C(=O)O)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": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
536 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]",
"[Cl][C][C][Cl]",
"[O][=C][C][O][C][Ring1][Ring2]",
"[O][C][C][C][N][C][C][Ring1][=Branch1]",
"[Na+1]",
"[O][C][C][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][C][Ring1][#Branch2]"
],
"smiles": [
"CC(=O)O",
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"ClCCCl",
"O=C1COC1",
"OC1CCNCC1",
"[Na+]",
"OC1CCN(C2COC2)CC1"
]
}
|
983
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "983",
"role": "assistant"
}
] |
537 |
{
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[O][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F]",
"[H-1]",
"[Na+1]",
"[O][=C][C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][#C]"
],
"smiles": [
"CCOC(C)=O",
"CN(C)C=O",
"O=Cc1ccc(F)cc1",
"OCc1ccccc1F",
"[H-]",
"[Na+]",
"O=Cc1ccc(OCc2ccccc2F)cc1"
]
}
|
485
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "485",
"role": "assistant"
}
] |
538 |
{
"selfies": [
"[C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][#Branch1][N][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][Cl]",
"[C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][#Branch1][N][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring1][#Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][=C][Ring1][N]"
],
"smiles": [
"CCCC1CC(=O)C2=C(C1)NC(C)=C(C#N)C2c1ccc(O)c(Br)c1",
"O=S(=O)(O)Cl",
"CCCC1CC(=O)C2=C(C1)NC(C)=C(C#N)C2c1cc(Br)c(O)c(S(=O)(=O)Cl)c1"
]
}
|
357
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "357",
"role": "assistant"
}
] |
539 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][N]",
"[C][O]",
"[Cl]",
"[N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][N]"
],
"smiles": [
"C1COCCO1",
"CC(C)(C)OC(=O)NC1CCN(C(=O)c2nccs2)C1",
"CO",
"Cl",
"NC1CCN(C(=O)c2nccs2)C1"
]
}
|
538
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "538",
"role": "assistant"
}
] |
540 |
{
"selfies": [
"[C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=Ring1][S][C]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][Branch2][Ring2][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][=N][C]"
],
"smiles": [
"COCCNC(=O)c1ccc2nn(CC3CCNCC3)cc2c1C",
"Cc1ccccc1",
"Cl",
"O=C(Cl)c1ccc(OC(F)(F)F)cc1",
"c1ccncc1",
"COCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc2c1C"
]
}
|
201
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "201",
"role": "assistant"
}
] |
541 |
{
"selfies": [
"[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N]",
"[C][O]",
"[BH4-1]",
"[Na+1]",
"[C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N]"
],
"smiles": [
"CC(=O)c1ccc(C2CCCCC2)cc1",
"CO",
"[BH4-]",
"[Na+]",
"CC(O)c1ccc(C2CCCCC2)cc1"
]
}
|
24
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "24",
"role": "assistant"
}
] |
542 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C]",
"[K+1]",
"[OH1-1]",
"[C][C][Branch2][Ring2][Ring1][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"COC(=O)C(Oc1ccc(Cl)cc1)c1ccc(OCC(C)Oc2ccc(Cl)cc2)cc1",
"[K+]",
"[OH-]",
"CC(COc1ccc(C(Oc2ccc(Cl)cc2)C(=O)O)cc1)Oc1ccc(Cl)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 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": "88",
"role": "assistant"
}
] |
543 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=Branch1][C][=O][O]",
"[C][C][=C][C][=C][Branch1][=N][C][=C][Branch1][C][Cl][N][=C][N][=C][Ring1][#Branch1][Cl][C][=C][Ring1][=C]",
"[O][C][C][O]",
"[H-1]",
"[Na+1]",
"[C][C][=C][C][=C][Branch1][S][C][=C][Branch1][C][Cl][N][=C][N][=C][Ring1][#Branch1][O][C][C][O][C][=C][Ring1][P]"
],
"smiles": [
"C1CCOC1",
"CC(=O)O",
"Cc1ccc(-c2c(Cl)ncnc2Cl)cc1",
"OCCO",
"[H-]",
"[Na+]",
"Cc1ccc(-c2c(Cl)ncnc2OCCO)cc1"
]
}
|
653
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key 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": "653",
"role": "assistant"
}
] |
544 |
{
"selfies": [
"[Br][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2]",
"[C][C][#N]",
"[C][C][O][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]",
"[O]",
"[O][=C][Branch1][C][O-1][O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]",
"[Cs+1]",
"[Na+1]",
"[C][C][O][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2][C][Branch1][C][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"BrCc1cc2c(cc1Br)OCO2",
"CC#N",
"CCOC(=O)c1n[nH]c(C)c1[N+](=O)[O-]",
"O",
"O=C([O-])O",
"O=C([O-])[O-]",
"[Cs+]",
"[Cs+]",
"[Na+]",
"CCOC(=O)c1nn(Cc2cc3c(cc2Br)OCO3)c(C)c1[N+](=O)[O-]"
]
}
|
635
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "635",
"role": "assistant"
}
] |
545 |
{
"selfies": [
"[O][=C][Branch1][C][O][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]",
"[C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][N][Ring1][Branch1][C][=C][Ring1][N]",
"[O][=C][Branch2][Ring1][#Branch2][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"O=C(O)c1cnoc1-c1ccc(C(F)(F)F)cc1",
"c1ccc(CC2CCCN2)cc1",
"O=C(c1cnoc1-c1ccc(C(F)(F)F)cc1)N1CCCC1Cc1ccccc1"
]
}
|
975
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "975",
"role": "assistant"
}
] |
546 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Br]",
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Cl]",
"[C][C][Branch1][C][C][=O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]",
"[K+1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O]"
],
"smiles": [
"CC(C)(C)OC(=O)CBr",
"CC(C)(C)c1ccc(O)cc1Cl",
"CC(C)=O",
"O=C([O-])[O-]",
"[K+]",
"[K+]",
"CC(C)(C)OC(=O)COc1ccc(C(C)(C)C)c(Cl)c1"
]
}
|
393
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "393",
"role": "assistant"
}
] |
547 |
{
"selfies": [
"[C][O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][C][=Ring1][O]"
],
"smiles": [
"CO",
"COC(=O)c1ccc(OC)c2c1c1cc(Cl)ccc1n2C",
"[Na+]",
"[OH-]",
"COc1ccc(C(=O)O)c2c3cc(Cl)ccc3n(C)c12"
]
}
|
222
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "222",
"role": "assistant"
}
] |
548 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][O]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1]",
"[Pd]",
"[N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1]"
],
"smiles": [
"C1COCCO1",
"CO",
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCC(O)CC1",
"[Pd]",
"Nc1cc(C(F)(F)F)ccc1NC1CCC(O)CC1"
]
}
|
1
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "1",
"role": "assistant"
}
] |
549 |
{
"selfies": [
"[C][C][Branch1][C][C][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][C][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C]",
"[Cl][C][Cl]",
"[O][=C][O][C][C][N][Ring1][Branch1][P][=Branch1][C][=O][Branch1][C][Cl][N][C][C][O][C][Ring1][Branch1][=O]",
"[C][O][C][C][C][O][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][S][O][C]"
],
"smiles": [
"CC(C)NCC1CN(Cc2ccccc2)CC1Cc1ccccc1",
"CCN(CC)CC",
"COCCCOc1cc(C(=O)O)ccc1OC",
"ClCCl",
"O=C1OCCN1P(=O)(Cl)N1CCOC1=O",
"COCCCOc1cc(C(=O)N(CC2CN(Cc3ccccc3)CC2Cc2ccccc2)C(C)C)ccc1OC"
]
}
|
44
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "44",
"role": "assistant"
}
] |
550 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]",
"[C][O][C][=C][C][Branch1][C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Na+1]",
"[Na+1]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][N]"
],
"smiles": [
"CC(=O)OC(C)=O",
"COc1cc(N)cc(OC)c1",
"O",
"O=C([O-])[O-]",
"[Na+]",
"[Na+]",
"c1ccncc1",
"COc1cc(NC(C)=O)cc(OC)c1"
]
}
|
6
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "6",
"role": "assistant"
}
] |
551 |
{
"selfies": [
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][C][O]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][=N][C][=N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][F]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][=N][C][=N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][F]"
],
"smiles": [
"CCN=C=NCCCN(C)C",
"CCO",
"CN(C)c1ccncc1",
"Cl",
"ClCCl",
"O=C(O)c1cc(F)c(F)c(C=NOCc2ccccc2)c1F",
"CCOC(=O)c1cc(F)c(F)c(C=NOCc2ccccc2)c1F"
]
}
|
47
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "47",
"role": "assistant"
}
] |
552 |
{
"selfies": [
"[Cl]",
"[Cl]",
"[N][C][C][C][C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][O]",
"[O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][O]"
],
"smiles": [
"Cl",
"Cl",
"NC1CCC(CCN2CCCC2)CC1",
"O=C(O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(C(F)(F)F)cc2)cc1",
"O=C(NC1CCC(CCN2CCCC2)CC1)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(C(F)(F)F)cc2)cc1"
]
}
|
835
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "835",
"role": "assistant"
}
] |
553 |
{
"selfies": [
"[C][C][O]",
"[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[O][=S][Branch1][C][Cl][Cl]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCO",
"O=C(O)c1ccc(F)cc1",
"O=S(Cl)Cl",
"CCOC(=O)c1ccc(F)cc1"
]
}
|
33
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the 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": "33",
"role": "assistant"
}
] |
554 |
{
"selfies": [
"[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]",
"[C][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][#N]",
"[Cl][C][Cl]",
"[K+1]",
"[C][C][=N][C][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][Ring1][#C][C][#N]"
],
"smiles": [
"C1COCCO1",
"CC(=O)[O-]",
"CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"Cc1ncc(Br)cc1C#N",
"ClCCl",
"[K+]",
"Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C#N"
]
}
|
943
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "943",
"role": "assistant"
}
] |
555 |
{
"selfies": [
"[C][C][O]",
"[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][C][=C][Ring1][#Branch2][O][C][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N]",
"[BH4-1]",
"[Na+1]",
"[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][Branch1][C][C][C][=C][Ring1][#Branch2][O][C][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N]"
],
"smiles": [
"CCO",
"COc1cc(OC)cc(N2CCN(C(=O)Nc3cc(C(C)=O)c(C)cc3OC)CC2)c1",
"[BH4-]",
"[Na+]",
"COc1cc(OC)cc(N2CCN(C(=O)Nc3cc(C(C)O)c(C)cc3OC)CC2)c1"
]
}
|
24
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "24",
"role": "assistant"
}
] |
556 |
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][=N][C][Branch2][Ring2][S][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch2][=N][NH1][Ring2][Ring1][=C]",
"[C][O]",
"[Cl]",
"[Na+1]",
"[OH1-1]",
"[O][=C][Branch1][C][O][C][=N][C][Branch2][Ring2][S][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch2][=N][NH1][Ring2][Ring1][=C]"
],
"smiles": [
"CCOC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)C(F)(F)F)c2)n[nH]1",
"CO",
"Cl",
"[Na+]",
"[OH-]",
"O=C(O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)C(F)(F)F)c2)n[nH]1"
]
}
|
171
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "171",
"role": "assistant"
}
] |
557 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][N]",
"[C][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][N][C][C][C][Branch2][Ring1][S][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch2]",
"[Cl]",
"[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][Ring2][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][C][N][Branch2][Ring1][Branch2][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][Branch1]"
],
"smiles": [
"COC(=O)CN",
"Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(C(=O)O)cc2)CC1",
"Cl",
"COC(=O)CNC(=O)c1ccc(N(Cc2cccc(C#N)c2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1"
]
}
|
652
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "652",
"role": "assistant"
}
] |
558 |
{
"selfies": [
"[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][NH1][Ring1][=N]",
"[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][Ring1][N][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"Cc1cc(Cl)ccc1C(N)c1ccccc1",
"Cc1ncccc1-c1nc2cc(CC(=O)O)ccc2[nH]1",
"Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc2[nH]c(-c3cccnc3C)nc2c1)c1ccccc1"
]
}
|
769
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "769",
"role": "assistant"
}
] |
559 |
{
"selfies": [
"[C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=N][C][Branch1][#C][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CN(C)C=O",
"CN1CCNCC1",
"COc1cc2nc(-c3cccc(-c4ccccc4)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCC(=O)O",
"ClCCl",
"F[P-](F)(F)(F)(F)F",
"c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1",
"COc1cc2nc(-c3cccc(-c4ccccc4)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCC(=O)N1CCN(C)CC1"
]
}
|
146
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "146",
"role": "assistant"
}
] |
560 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring1][S][=O]",
"[C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][Ring1][=Branch2]",
"[C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][#Branch2][=O]"
],
"smiles": [
"COC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(N)cc3)cc2C1=O",
"Cc1ccc(N=C=O)cc1",
"COC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccc(C)cc4)cc3)cc2C1=O"
]
}
|
473
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "473",
"role": "assistant"
}
] |
561 |
{
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]",
"[Cl][C][C][Cl]",
"[O]",
"[O][N][N][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[Cl-1]",
"[NH4+1]",
"[C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CN(C)C=O",
"COc1ccc(I)cc1C(=O)O",
"ClCCCl",
"O",
"On1nnc2cccnc21",
"[Cl-]",
"[NH4+]",
"COc1ccc(I)cc1C(N)=O"
]
}
|
358
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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>",
"role": "user"
},
{
"content": "358",
"role": "assistant"
}
] |
562 |
{
"selfies": [
"[C][C][SiH1][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=C][N][=C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[C][O][C][=C][N][=C][C][=C][C][Branch1][=N][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][=C][C][Ring1][N][=C][Ring1][S]"
],
"smiles": [
"CC[SiH](CC)CC",
"COc1cnc2ccc(C(F)(F)C(=O)OC(C)(C)C)cc2c1",
"ClCCl",
"O=C(O)C(F)(F)F",
"COc1cnc2ccc(C(F)(F)C(=O)O)cc2c1"
]
}
|
278
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "278",
"role": "assistant"
}
] |
563 |
{
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[Cl][C][C][Cl]",
"[Cl][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1]"
],
"smiles": [
"CCN(CC)CC",
"CN(C)c1ccncc1",
"ClCCCl",
"Clc1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1",
"O=C(Cl)c1ccc(F)cc1",
"O=C(c1ccc(F)cc1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1"
]
}
|
201
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "201",
"role": "assistant"
}
] |
564 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][#Branch2][O][C][=N][C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][S][C][C][Ring2][Ring1][#Branch1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[N][C][C][C][C][C][Branch2][Ring1][#Branch2][O][C][=N][C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][S][C][C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NCC1CCC(Oc2nccc(-c3ccc4ccccc4c3)n2)CC1",
"ClCCl",
"O=C(O)C(F)(F)F",
"NCC1CCC(Oc2nccc(-c3ccc4ccccc4c3)n2)CC1"
]
}
|
538
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "538",
"role": "assistant"
}
] |
565 |
{
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][O]",
"[C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][S][C][Ring1][=N][=C][Ring1][P]",
"[C][O][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Na+1]",
"[Na+1]",
"[C][O][C][=C][C][=C][C][Branch2][Ring2][#C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][S][C][=N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][=C][Ring1][#C][S][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][#C]"
],
"smiles": [
"C1COCCO1",
"CCO",
"CN(C)CCN(C)C(=O)c1ccc2nc(-c3cc(Br)ccc3O)sc2c1",
"COc1cccc(B(O)O)c1",
"O=C([O-])[O-]",
"[Na+]",
"[Na+]",
"COc1cccc(-c2ccc(O)c(-c3nc4ccc(C(=O)N(C)CCN(C)C)cc4s3)c2)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>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "837",
"role": "assistant"
}
] |
566 |
{
"selfies": [
"[C][O][C][=C][C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][N][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][N][Branch1][C][C][C][=Ring2][Ring2][#Branch1][C][=C][Ring2][Ring2][O][O][C]",
"[K+1]",
"[OH1-1]",
"[C][O][C][=C][C][C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][N][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1][=C][N][Branch1][C][C][C][=Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C]"
],
"smiles": [
"COc1cc2c(-c3cc4c(CNc5ccc(N6CCOCC6)cc5)ccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(C)c2cc1OC",
"[K+]",
"[OH-]",
"COc1cc2c(-c3cc4c(CNc5ccc(N6CCOCC6)cc5)ccnc4[nH]3)cn(C)c2cc1OC"
]
}
|
949
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "949",
"role": "assistant"
}
] |
567 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Cl]",
"[O][C][C][N][C][C][O]",
"[C][C][Branch1][C][Cl][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O]"
],
"smiles": [
"COC(=O)C(C)Cl",
"OCCNCCO",
"CC(Cl)C(=O)N(CCO)CCO"
]
}
|
227
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "227",
"role": "assistant"
}
] |
568 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]",
"[O][O]",
"[NH4+1]",
"[OH1-1]",
"[C][O][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=N+1][Ring1][=Branch1][O-1][=C][Ring1][O]"
],
"smiles": [
"CC(=O)O",
"COc1ccc2ncccc2c1",
"OO",
"[NH4+]",
"[OH-]",
"COc1ccc2c(ccc[n+]2[O-])c1"
]
}
|
396
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "396",
"role": "assistant"
}
] |
569 |
{
"selfies": [
"[C][C][Branch1][C][C][=O]",
"[C][C][I]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[K+1]",
"[K+1]",
"[C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)=O",
"CCI",
"O=C([O-])[O-]",
"Oc1ccc(Cl)cc1",
"[K+]",
"[K+]",
"CCOc1ccc(Cl)cc1"
]
}
|
198
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "198",
"role": "assistant"
}
] |
570 |
{
"selfies": [
"[Br]",
"[N][C][=N][C][=C][Branch1][C][Br][S][Ring1][=Branch1]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]",
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][N][N][C][=N][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]"
],
"smiles": [
"Br",
"Nc1ncc(Br)s1",
"O=C(Cl)c1ccc(Cl)c([N+](=O)[O-])c1",
"c1ccncc1",
"O=C(Nc1ncc(Br)s1)c1ccc(Cl)c([N+](=O)[O-])c1"
]
}
|
673
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "673",
"role": "assistant"
}
] |
571 |
{
"selfies": [
"[C][C][=Branch1][C][=O][Cl]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][C][C][N][C][C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][C][O][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S][Branch1][Branch1][O][C][C][N][C][=C][C][=C][Branch1][#Branch1][C][O][C][C][O][C][C][=C][Ring1][N][C][=C][Ring2][Ring2][Branch2][Ring2][Ring2][N]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]",
"[C][O][C][C][C][N][C][C][O][C][=C][C][=C][Branch2][Branch1][O][C][O][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S][Branch1][#Branch2][O][C][C][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][#Branch1][C][O][C][C][O][C][C][=C][Ring1][N][C][=C][Ring2][Ring2][O][Ring2][Ring2][#C]"
],
"smiles": [
"CC(=O)Cl",
"CCN(CC)CC",
"COCCCN1CCOc2ccc(COC3CN(S(=O)(=O)c4ccc(C)cc4)CCC3(OCCN)c3ccc(COCCOC)cc3)cc21",
"ClCCl",
"O",
"O=C([O-])O",
"[Na+]",
"COCCCN1CCOc2ccc(COC3CN(S(=O)(=O)c4ccc(C)cc4)CCC3(OCCNC(C)=O)c3ccc(COCCOC)cc3)cc21"
]
}
|
45
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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": "45",
"role": "assistant"
}
] |
572 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][C][=C][N][=C][Branch1][C][C][O][Ring1][=Branch1]",
"[N][N]",
"[O]",
"[C][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=C][C][=C][Ring1][#Branch2][C][=C][N][=C][Branch1][C][C][O][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"COc1cc(C(=O)O)ccc1-c1cnc(C)o1",
"NN",
"O",
"COc1cc(C(=O)NN)ccc1-c1cnc(C)o1"
]
}
|
55
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "55",
"role": "assistant"
}
] |
573 |
{
"selfies": [
"[C][N][C][C][N][C][C][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[Cl][C][=C][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][N][=C][Ring1][N][Cl]",
"[Cl-1]",
"[NH4+1]",
"[C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N][=C][Ring1][N][Cl][C][C][Ring2][Ring1][Ring1]"
],
"smiles": [
"CN1CCNCC1",
"ClCCl",
"Clc1cc2nc(Cl)c(Cl)nc2nc1Cl",
"[Cl-]",
"[NH4+]",
"CN1CCN(c2nc3nc(Cl)c(Cl)cc3nc2Cl)CC1"
]
}
|
505
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "505",
"role": "assistant"
}
] |
574 |
{
"selfies": [
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1]",
"[O]",
"[NH4+1]",
"[Pd]",
"[C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring2][Ring1][Ring1]"
],
"smiles": [
"CCO",
"CCOC(=O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc21",
"O",
"[NH4+]",
"[Pd]",
"CCOC(=O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3cccc(N)c3)cc21"
]
}
|
489
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction 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": "489",
"role": "assistant"
}
] |
575 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N]",
"[N][C][=N][C][=C][Branch2][Ring2][C][O][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][Branch1][C][Cl][=N][Ring1][P][C][=C][C][=C][Ring2][Ring1][Branch2][NH1][C][Ring2][Ring1][N][=O]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][C][NH1][C][=Branch1][C][=O][C][Branch1][C][N][=N][C][Ring1][N][=Ring1][Branch2][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][=N]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCCCC1CN",
"Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(Cl)n3)cccc2[nH]c1=O",
"CC(C)(C)OC(=O)N1CCCCC1CNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1"
]
}
|
544
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "544",
"role": "assistant"
}
] |
576 |
{
"selfies": [
"[O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]",
"[O][=S][Branch1][C][Cl][Cl]",
"[C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]"
],
"smiles": [
"O=C(O)c1ccc2c(c1)OCCO2",
"O=S(Cl)Cl",
"c1ccccc1",
"O=C(Cl)c1ccc2c(c1)OCCO2"
]
}
|
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": "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": "3",
"role": "assistant"
}
] |
577 |
{
"selfies": [
"[Br][B][Branch1][C][Br][Br]",
"[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][C][Ring1][Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][F]",
"[O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][C][Ring1][Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][F]"
],
"smiles": [
"BrB(Br)Br",
"COc1ccc(-c2cc(F)c3c(Cl)c(O)ccc3c2)cc1F",
"Oc1ccc(-c2cc(F)c3c(Cl)c(O)ccc3c2)cc1F"
]
}
|
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 reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "48",
"role": "assistant"
}
] |
578 |
{
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]",
"[N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1]",
"[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][N]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCOC(C)=O",
"CN(C)C=O",
"NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1",
"NC(CSc1ccccc1)CC(=O)N1CCOCC1",
"NS(=O)(=O)c1ccc(NC(CSc2ccccc2)CC(=O)N2CCOCC2)c([N+](=O)[O-])c1"
]
}
|
572
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "572",
"role": "assistant"
}
] |
579 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=N][C][=Ring2][Ring1][Ring1][C][C][N][=N+1][=N-1]",
"[O]",
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][O][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=N][C][=Ring2][Ring1][Ring1][C][C][N]"
],
"smiles": [
"C1CCOC1",
"Cc1oc(-c2ccc(OCc3ccccc3)cc2)nc1CCN=[N+]=[N-]",
"O",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"Cc1oc(-c2ccc(OCc3ccccc3)cc2)nc1CCN"
]
}
|
89
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "89",
"role": "assistant"
}
] |
580 |
{
"selfies": [
"[C][C][C][N][C][C][Ring1][=Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O]",
"[O]",
"[O][=C][C][Branch1][C][Cl][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[O][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"C1CCNCC1",
"CCN(CC)CC",
"CCO",
"O",
"O=c1c(Cl)nc2ccccc2n1-c1ccc(Cl)cc1",
"O=c1c(N2CCCCC2)nc2ccccc2n1-c1ccc(Cl)cc1"
]
}
|
505
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "505",
"role": "assistant"
}
] |
581 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][C][=N][C][=Branch1][C][=O][S][C][Ring1][=Branch1][=C][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch2]",
"[Cl]",
"[O]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=C][S][C][=Branch1][C][=O][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][#C][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"C1CCOC1",
"CCN=C=NCCCN(C)C",
"CN",
"CN(C)C=O",
"CNC1=NC(=O)SC1=Cc1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(=O)O)c1",
"Cl",
"O",
"On1nnc2ccccc21",
"CNC(=O)c1cc(C=C2SC(=O)N=C2NC)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F"
]
}
|
334
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the 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>",
"role": "user"
},
{
"content": "334",
"role": "assistant"
}
] |
582 |
{
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][C][O][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][C][#N]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl]",
"[Cl]",
"[Cl]",
"[Cl]",
"[N][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C][C][Ring2][Ring1][C]",
"[O]",
"[O]",
"[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]",
"[C][C][O][C][=N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C][C][Ring2][Ring1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#C][C][#N]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CCN=C=NCCCN(C)C",
"CCOc1nc(C(=O)O)c([N+](=O)[O-])cc1C#N",
"CN(C)C=O",
"Cl",
"Cl",
"Cl",
"Cl",
"NCC1CCN(Cc2cnc(-c3ccccn3)s2)CC1",
"O",
"O",
"On1nnc2ccccc21",
"CCOc1nc(C(=O)NCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)c([N+](=O)[O-])cc1C#N"
]
}
|
137
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "137",
"role": "assistant"
}
] |
583 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CN(C)C(On1nnc2cccnc21)=[N+](C)C",
"COc1ccc(N2CCNCC2)cc1",
"Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O",
"F[P-](F)(F)(F)(F)F",
"COc1ccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc1"
]
}
|
146
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "146",
"role": "assistant"
}
] |
584 |
{
"selfies": [
"[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]",
"[C][N][Branch1][C][C][C][=O]",
"[C][S][C][N][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][=C][Ring1][=N][N][Ring2][Ring1][C][N][=Ring2][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[O][=S][=Branch1][C][=O][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]",
"[K+1]",
"[C][C][Branch1][C][C][O][B][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][=C][Ring1][=N][O][C][Ring2][Ring1][Ring1][Branch1][C][C][C]"
],
"smiles": [
"CC(=O)[O-]",
"CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"CN(C)C=O",
"CSc1ncc2ccc(-c3cccc(S(=O)(=O)CC4CC4)c3)n2n1",
"ClCCl",
"O=S(=O)(CC1CC1)c1cccc(Br)c1",
"[K+]",
"CC1(C)OB(c2cccc(S(=O)(=O)CC3CC3)c2)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": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "942",
"role": "assistant"
}
] |
585 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=Branch1][C][=O][Cl]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[N][#C][C][Branch2][Ring2][=C][C][=C][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring1][P][=C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][=N]",
"[O]",
"[C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O][S][Ring2][Ring1][=C]"
],
"smiles": [
"C1CCOC1",
"CC(=O)Cl",
"CCN(CC)CC",
"CCOC(C)=O",
"N#CC1(c2cccc(C(=O)Nc3cccc(Oc4ccc5nc(N)sc5c4)c3)c2)CC1",
"O",
"CC(=O)Nc1nc2ccc(Oc3cccc(NC(=O)c4cccc(C5(C#N)CC5)c4)c3)cc2s1"
]
}
|
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": "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": "553",
"role": "assistant"
}
] |
586 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][=C][C][=C][Branch1][O][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][C][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][C][Branch1][C][C][C]",
"[Na+1]",
"[OH1-1]",
"[C][C][O][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][=Branch1][=C][Ring2][Ring1][C][Cl][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][C]"
],
"smiles": [
"C1CCOC1",
"CCO",
"CCOC(=O)C=C(C)C=CC(F)=C(C)c1cc2c(c(Cl)c1OCC)OC(C)(C)C=C2C(C)C",
"[Na+]",
"[OH-]",
"CCOc1c(C(C)=C(F)C=CC(C)=CC(=O)O)cc2c(c1Cl)OC(C)(C)C=C2C(C)C"
]
}
|
122
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "122",
"role": "assistant"
}
] |
587 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][C]",
"[C][C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][N][C][Branch1][C][C][=C][Branch1][Ring1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][S][Ring2][Ring1][=Branch1]",
"[O]",
"[Al+3]",
"[H-1]",
"[H-1]",
"[H-1]",
"[H-1]",
"[Li+1]",
"[C][C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][N][C][Branch1][C][C][=C][Branch1][Ring1][C][O][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][S][Ring2][Ring1][=Branch1]"
],
"smiles": [
"C1CCOC1",
"CCOCC",
"Cc1oc(-c2cccc(Cl)c2)nc1Cn1c(C)c(C=O)c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21",
"O",
"[Al+3]",
"[H-]",
"[H-]",
"[H-]",
"[H-]",
"[Li+]",
"Cc1oc(-c2cccc(Cl)c2)nc1Cn1c(C)c(CO)c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21"
]
}
|
476
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "476",
"role": "assistant"
}
] |
588 |
{
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][C][Cl][=N][C][Branch1][=Branch2][N][C][C][=C][NH1][N][=Ring1][Branch1][=C][C][Ring1][=N][=C][Ring1][P]",
"[O][B][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2]",
"[C][O][C][=C][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][C][Branch1][=Branch2][N][C][C][=C][NH1][N][=Ring1][Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2]"
],
"smiles": [
"COc1ccc2c(Cl)nc(Nc3cc[nH]n3)cc2c1",
"OB(O)c1cc(F)cc(F)c1",
"COc1ccc2c(-c3cc(F)cc(F)c3)nc(Nc3cc[nH]n3)cc2c1"
]
}
|
865
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "865",
"role": "assistant"
}
] |
589 |
{
"selfies": [
"[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]",
"[O]",
"[O][=C][C][C][C][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][C][C][Ring1][#C][C][Ring2][Ring1][C]",
"[O][C][C][O]",
"[C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][C][Branch1][Branch2][C][C][Ring1][Branch1][C][Ring1][Branch2][O][C][C][O][Ring1][Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"Cc1ccc(S(=O)(=O)O)cc1",
"O",
"O=C1CC2CN(c3ccc([N+](=O)[O-])cc3F)CC2C1",
"OCCO",
"c1ccccc1",
"O=[N+]([O-])c1ccc(N2CC3CC4(CC3C2)OCCO4)c(F)c1"
]
}
|
265
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "265",
"role": "assistant"
}
] |
590 |
{
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]",
"[C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=N][N][=C][C][=C][C][Branch2][Ring2][P][O][C][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][C][C][Ring2][Ring1][O][=C][N][Ring2][Ring2][Branch1][Ring2][Ring2][C]",
"[Cl][C][Cl]",
"[C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=N][N][=C][C][=C][C][Branch2][Branch1][=Branch2][O][C][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][=N][N][Branch1][N][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring1][N][C][C][Ring2][Ring1][#C][=C][N][Ring2][Ring2][=Branch2][Ring2][Ring2][=Branch1]"
],
"smiles": [
"CCN(C(C)C)C(C)C",
"CS(=O)(=O)Cl",
"CC1CCCC(C)N1c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCO)c4)CC3)cn12",
"ClCCl",
"CC1CCCC(C)N1c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCOS(C)(=O)=O)c4)CC3)cn12"
]
}
|
0
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "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": "0",
"role": "assistant"
}
] |
591 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][BH1-1][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[Li+1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][O]"
],
"smiles": [
"C1CCOC1",
"CC[BH-](CC)CC",
"COC(=O)C1C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C",
"[Li+]",
"CC(C)(C)OC(=O)N1CCC(O[Si](C)(C)C(C)(C)C)C1CO"
]
}
|
430
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "430",
"role": "assistant"
}
] |
592 |
{
"selfies": [
"[C][C][C][N][C][Ring1][Branch1]",
"[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1][C][Branch1][C][O][=N][Ring2][Ring1][#C]",
"[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring2][Ring1][#Branch1][Ring1][O][C][Branch1][C][O][=N][Ring2][Ring2][Ring1]"
],
"smiles": [
"C1CCNC1",
"Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3nc(Cl)ncc23)c(O)n1",
"Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3nc(N4CCCC4)ncc23)c(O)n1"
]
}
|
36
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "36",
"role": "assistant"
}
] |
593 |
{
"selfies": [
"[C][C][O]",
"[C][C][C][C][C][Branch2][Branch1][Ring1][N][C][=N][C][=C][Branch1][#Branch1][O][C][C][C][C][#N][C][Branch2][Ring1][=C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=N][Ring2][Ring1][O][C][=N][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][Ring2][Ring2][Branch2][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C]",
"[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]",
"[Na+1]",
"[OH1-1]",
"[C][C][C][C][C][Branch2][Branch1][Ring1][N][C][=N][C][=C][Branch1][#Branch1][O][C][C][C][C][#N][C][Branch2][Ring1][=C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=N][Ring2][Ring1][O][C][=N][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][Ring2][Ring2][Branch2][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"CCO",
"CCC1CC(Nc2ncc(OCCCC#N)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)OC",
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"[Na+]",
"[OH-]",
"CCC1CC(Nc2ncc(OCCCC#N)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O"
]
}
|
361
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "361",
"role": "assistant"
}
] |
594 |
{
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=N][N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=N][C][=Ring2][Ring2][=Branch1][Ring2][Ring2][Ring1]",
"[Pd]",
"[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=N][C][=Ring2][Ring1][#C][Ring2][Ring1][N]"
],
"smiles": [
"C1CCOC1",
"CCS(=O)(=O)NC(=O)c1cnn2c(Nc3ccccc3OCc3ccccc3)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12",
"[Pd]",
"CCS(=O)(=O)NC(=O)c1cnn2c(Nc3ccccc3O)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12"
]
}
|
23
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "23",
"role": "assistant"
}
] |
595 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][=C][S][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][N][=C][Ring1][S][Ring1][=N][C][=C][Ring2][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[N][C][=C][C][=C][Branch2][Ring1][O][C][=C][S][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][N][=C][Ring1][S][Ring1][=N][C][=C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)Nc1ccc(-c2csc3c(-c4ccncc4)cnc(N)c23)cc1",
"ClCCl",
"O=C(O)C(F)(F)F",
"Nc1ccc(-c2csc3c(-c4ccncc4)cnc(N)c23)cc1"
]
}
|
782
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "782",
"role": "assistant"
}
] |
596 |
{
"selfies": [
"[C][C][O][C][Branch1][Ring2][O][C][C][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][O][Ring1][=N]",
"[C][O]",
"[O]",
"[Na+1]",
"[OH1-1]",
"[C][C][O][C][Branch1][Ring2][O][C][C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O][Ring1][N]"
],
"smiles": [
"CCOC(OCC)c1cc2ccc(C(=O)OC)cc2o1",
"CO",
"O",
"[Na+]",
"[OH-]",
"CCOC(OCC)c1cc2ccc(C(=O)O)cc2o1"
]
}
|
247
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "247",
"role": "assistant"
}
] |
597 |
{
"selfies": [
"[C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[Cl][C][Cl]",
"[O][=S][=Branch1][C][=O][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]",
"[Cl-1]",
"[NH4+1]",
"[C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CCC(=O)c1cc(C)c(C)cc1O",
"CCN(CC)CC",
"CN(C)c1ccncc1",
"ClCCl",
"O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"[Cl-]",
"[NH4+]",
"CCC(=O)c1cc(C)c(C)cc1OS(=O)(=O)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": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "731",
"role": "assistant"
}
] |
598 |
{
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][O][C]",
"[Cl]",
"[Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br]",
"[O][C][=C][C][=C][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1]",
"[C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br]"
],
"smiles": [
"CCN(CC)CC",
"CCN=C=NCCCN(C)C",
"CNOC",
"Cl",
"Cl",
"ClCCl",
"O=C(O)c1cc(F)ccc1Br",
"Oc1cccc2[nH]nnc12",
"CON(C)C(=O)c1cc(F)ccc1Br"
]
}
|
828
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "828",
"role": "assistant"
}
] |
599 |
{
"selfies": [
"[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]",
"[C][O][C][=C][C][Branch1][C][Br][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][#Branch2]",
"[Cl][C][Cl]",
"[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=S][=Branch1][C][=O][Branch1][C][O-1][O]",
"[Na+1]",
"[OH1-1]",
"[C][O][C][=C][C][Branch1][C][Br][=C][C][=C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"CCCC[N+](CCCC)(CCCC)CCCC",
"COc1cc(Br)c2cc[nH]c2c1",
"ClCCl",
"O=S(=O)(Cl)c1ccccc1",
"O=S(=O)([O-])O",
"[Na+]",
"[OH-]",
"COc1cc(Br)c2ccn(S(=O)(=O)c3ccccc3)c2c1"
]
}
|
648
|
[
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>",
"role": "user"
},
{
"content": "648",
"role": "assistant"
}
] |
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