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USPTO_1k_TPL-MMChat

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OpenMol 3

{ "selfies": [ "[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O]" ], "smiles": [ "CCN(CC)CC", "CN(C)C(On1nnc2cccnc21)=[N+](C)C", "CN(C)C=O", "Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2CC(=O)O", "Cl", "F[P-](F)(F)(F)(F)F", "c1ccc(OC2CNC2)cc1", "Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2CC(=O)N1CC(Oc2ccccc2)C1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "146", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][Ring1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C]", "[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]", "[Cl][C][Cl]", "[C][=C][C][=N][C][=C][Ring1][=Branch1]", "[C][C][Branch1][O][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1]" ], "smiles": [ "CC1(CO)CCN(C(=O)OC(C)(C)C)CC1", "CS(=O)(=O)Cl", "ClCCl", "c1ccncc1", "CC1(COS(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "0", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][C][O][Ring1][=Branch1]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[Cl]", "[N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][Br]", "[O]", "[Zn]", "[N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][C][Br]" ], "smiles": [ "C1COCCO1", "Cc1ccccc1", "Cl", "Nc1ccc(-c2ccc(C(=O)CCC(=O)O)cc2)cc1Br", "O", "[Zn]", "Nc1ccc(-c2ccc(CCCC(=O)O)cc2)cc1Br" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "92", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][Ring2][C][C][#N][N][C][=C][C][Branch1][C][Br][=N][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]", "[C][C][O]", "[O]", "[Cl-1]", "[Fe]", "[NH4+1]", "[C][C][Branch1][Ring2][C][C][#N][N][C][=C][C][Branch1][C][Br][=N][C][=C][Ring1][#Branch1][N]" ], "smiles": [ "CC(CC#N)Nc1cc(Br)ncc1[N+](=O)[O-]", "CCO", "O", "[Cl-]", "[Fe]", "[NH4+]", "CC(CC#N)Nc1cc(Br)ncc1N" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "269", "role": "assistant" } ]

{ "selfies": [ "[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=N][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring1][=C][=C][Ring2][Ring1][Branch1]", "[O][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F]", "[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][N][C][=N][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=N][Ring2][Ring1][Branch2][=C][Ring2][Ring1][#C]" ], "smiles": [ "CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3F)n2)c1", "OCc1cc(F)c(F)cc1F", "CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cc(F)c(F)cc3F)n2)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "485", "role": "assistant" } ]

{ "selfies": [ "[Br][C][C][C][C][Ring1][Ring1]", "[C][N][Branch1][C][C][C][=O]", "[O][C][C][O][C][C][Ring1][Branch1][O]", "[H-1]", "[Na+1]", "[O][C][C][O][C][C][Ring1][Branch1][O][C][C][C][C][Ring1][Ring1]" ], "smiles": [ "BrCC1CC1", "CN(C)C=O", "OC1COCC1O", "[H-]", "[Na+]", "OC1COCC1OCC1CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "95", "role": "assistant" } ]

{ "selfies": [ "[Cl]", "[N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O]", "[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]", "[O][=C][Branch1][P][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]" ], "smiles": [ "Cl", "NC1Cc2ccccc2NC1=O", "O=C(O)c1cc2ccccc2[nH]1", "O=C(NC1Cc2ccccc2NC1=O)c1cc2ccccc2[nH]1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "738", "role": "assistant" } ]

{ "selfies": [ "[O]", "[O][=C][Branch1][C][O-1][O-1]", "[O][=C][C][C][C][N][Ring1][Branch1]", "[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1]", "[Cu]", "[K+1]", "[K+1]", "[O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]" ], "smiles": [ "O", "O=C([O-])[O-]", "O=C1CCCN1", "O=[N+]([O-])c1cccc(I)c1", "[Cu]", "[K+]", "[K+]", "O=C1CCCN1c1cccc([N+](=O)[O-])c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "921", "role": "assistant" } ]

{ "selfies": [ "[C][C][O]", "[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=O]", "[C][C][O][C][Branch1][C][C][=O]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[BH4-1]", "[Cl-1]", "[NH4+1]", "[Na+1]", "[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][O]" ], "smiles": [ "CCO", "CCOC(=O)CCCCCCN(CC)c1ccc(C(F)(F)F)cc1C=O", "CCOC(C)=O", "Cc1ccccc1", "[BH4-]", "[Cl-]", "[NH4+]", "[Na+]", "CCOC(=O)CCCCCCN(CC)c1ccc(C(F)(F)F)cc1CO" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "356", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][N][=C][=O]", "[C][C][N][Branch1][Ring1][C][C][C][C]", "[C][N][Branch1][C][C][C][=O]", "[N][C][=Branch1][C][=O][N][C][NH1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][C][=Ring1][N][C][Branch1][C][N][=O]", "[C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][NH1][Ring1][N]" ], "smiles": [ "CCCN=C=O", "CCN(CC)CC", "CN(C)C=O", "NC(=O)Nc1[nH]c(-c2ccccc2O)cc1C(N)=O", "CCCNC(=O)Oc1ccccc1-c1cc(C(N)=O)c(NC(N)=O)[nH]1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "104", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]", "[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][Branch2]", "[Cl][C][Cl]", "[O]", "[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C]" ], "smiles": [ "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C", "COC(=O)c1ccc(CN)cc1", "ClCCl", "O", "COC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "686", "role": "assistant" } ]

{ "selfies": [ "[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][NH1][C][=C][Branch1][C][Cl][C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P][C][Ring2][Ring1][=Branch1][=O]", "[C][N][C][C][C][C][Ring1][Branch1][=O]", "[O]", "[O][=S][=Branch1][C][=O][Branch1][C][O][O]", "[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][NH1][C][=C][Branch1][C][Cl][C][Branch1][Ring1][C][=O][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][C][Ring2][Ring1][Ring1][=O]" ], "smiles": [ "CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(C3OCCO3)c(OC(F)(F)F)cc2c1=O", "CN1CCCC1=O", "O", "O=S(=O)(O)O", "CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(C=O)c(OC(F)(F)F)cc2c1=O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "655", "role": "assistant" } ]

{ "selfies": [ "[Cl][C][Cl]", "[N][#C][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1]", "[O]", "[O][=C][Branch1][C][O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]", "[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]", "[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]", "[C][=C][C][=N][C][=C][Ring1][=Branch1]", "[N][#C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][Ring2][Ring1][Branch2]" ], "smiles": [ "ClCCl", "N#Cc1ccc(N)nc1", "O", "O=C(O)C(CC1CCCC1)c1ccc(Cl)c(Cl)c1", "O=C1CCC(=O)N1Br", "c1ccc(P(c2ccccc2)c2ccccc2)cc1", "c1ccncc1", "N#Cc1ccc(NC(=O)C(CC2CCCC2)c2ccc(Cl)c(Cl)c2)nc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "368", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring1][S]", "[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]", "[Cl]", "[C][=C][C][=N][C][=C][Ring1][=Branch1]", "[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][=Branch1]" ], "smiles": [ "CC(=O)c1ccc(N)c(Oc2ccc(F)cc2F)c1", "CN(C)S(=O)(=O)Cl", "Cl", "c1ccncc1", "CC(=O)c1ccc(NS(=O)(=O)N(C)C)c(Oc2ccc(F)cc2F)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "395", "role": "assistant" } ]

{ "selfies": [ "[N][#C][C][C][C][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Branch1][C][C][Ring1][=Branch2][C][C][Ring1][O]", "[N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N]", "[N][#C][C][C][C][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][Branch1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2]" ], "smiles": [ "N#CC1CC(F)CN1C(=O)CNC12CCC(C(=O)O)(CC1)CC2", "Nc1ccc(N2CCOCC2)c(F)c1", "N#CC1CC(F)CN1C(=O)CNC12CCC(C(=O)Nc3ccc(N4CCOCC4)c(F)c3)(CC1)CC2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "365", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1]", "[C][O][C][=C][C][=C][Branch2][=Branch1][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][C][=C][Branch2][Ring2][Branch1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][N][Ring1][Branch1][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][F][C][=N][Ring2][Ring1][=C][C][=C][Ring2][Ring2][#C]", "[C][O][C][=C][C][=C][Branch2][=Branch1][S][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][C][=C][Branch2][Branch1][Ring1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][N][Ring1][Branch1][C][=C][C][Branch1][P][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][S][F][C][=N][Ring2][Ring2][=Branch1][C][=C][Ring2][Branch1][#Branch1]" ], "smiles": [ "CC(=O)N1CCNCC1", "COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc(C=O)ccc3F)cn2)cc1", "COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc(CN4CCN(C(C)=O)CC4)ccc3F)cn2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "567", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][N][Branch1][C][C][C]", "[C][C][Branch1][C][O][C][O]", "[C][C][=N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][=C][N][=C][Branch1][C][F][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N]", "[H-1]", "[Na+1]", "[C][C][=N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][=C][N][=C][Branch1][Branch2][O][C][C][Branch1][C][C][O][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P]" ], "smiles": [ "CC(=O)N(C)C", "CC(O)CO", "Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(F)c(N2CCOCC2)c1", "[H-]", "[Na+]", "Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCC(C)O)c(N2CCOCC2)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "541", "role": "assistant" } ]

{ "selfies": [ "[C][#C][C][Br]", "[C][C][Branch1][C][C][=O]", "[C][C][=N][N][Branch1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][C][=Branch1][C][=O][N][Ring1][#C][C][C][C][F]", "[O][=C][Branch1][C][O-1][O-1]", "[K+1]", "[K+1]", "[C][#C][C][O][C][=C][C][Branch2][Ring1][C][N][N][=C][Branch1][C][C][N][Branch1][Branch1][C][C][C][F][C][Ring1][#Branch2][=O][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Cl]" ], "smiles": [ "C#CCBr", "CC(C)=O", "Cc1nn(-c2cc(O)c(Cl)cc2F)c(=O)n1CCCF", "O=C([O-])[O-]", "[K+]", "[K+]", "C#CCOc1cc(-n2nc(C)n(CCCF)c2=O)c(F)cc1Cl" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "154", "role": "assistant" } ]

{ "selfies": [ "[C][O][N]", "[Cl]", "[O][=C][Branch2][Ring1][#Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N]", "[C][O][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N]" ], "smiles": [ "CON", "Cl", "O=C(NC(Cc1ccccc1)C(O)C(=O)O)c1cccnc1-n1cc(F)c(-c2ccccc2)n1", "CONC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1cc(F)c(-c2ccccc2)n1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "480", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][N][C][Ring1][Branch1]", "[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]", "[Cl][C][Branch1][C][Cl][Cl]", "[Cl][C][Cl]", "[O][=C][Branch1][C][O][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1]", "[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]", "[O][=C][Branch1][O][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]" ], "smiles": [ "C1CCNC1", "CCN=C=NCCCN(C)C", "ClC(Cl)Cl", "ClCCl", "O=C(O)C=Cc1ccncc1", "On1nnc2ccccc21", "O=C(C=Cc1ccncc1)N1CCCC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "517", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring1][S][C][#N][C][=C][Ring2][Ring1][#Branch2]", "[Al+3]", "[H-1]", "[H-1]", "[H-1]", "[H-1]", "[Li+1]", "[C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring1][S][C][N][C][=C][Ring2][Ring1][#Branch2]" ], "smiles": [ "C1CCOC1", "COc1ccc(CNc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C#N)cc1", "[Al+3]", "[H-]", "[H-]", "[H-]", "[H-]", "[Li+]", "COc1ccc(CNc2ccc(-c3ccc(C(F)(F)F)cc3)cc2CN)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "175", "role": "assistant" } ]

{ "selfies": [ "[C][N][Branch1][C][C][C][=O]", "[C][N][C][C][C][C][Ring1][Branch1][=O]", "[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[N][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2]", "[O]", "[O][=C][Branch1][C][O-1][O-1]", "[K+1]", "[K+1]", "[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][=C][Ring1][S]" ], "smiles": [ "CN(C)C=O", "CN1CCCC1=O", "CS(=O)(=O)c1ccc(O)cc1", "Cc1ccccc1", "N#Cc1cc(F)cc(F)c1", "O", "O=C([O-])[O-]", "[K+]", "[K+]", "CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "564", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][=O][S][Ring1][#Branch2]" ], "smiles": [ "CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21", "CCCC(NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1nnc(C(C)(C)CO)s1", "CS(C)=O", "ClCCl", "CCCC(NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1nnc(C(C)(C)C=O)s1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "142", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][Branch1][Ring2][C][C][O][=C][Branch1][C][F][F]", "[C][C][N][Branch1][Ring1][C][C][C][C]", "[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]", "[C][C][Branch1][N][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][C][F][F]" ], "smiles": [ "C1CCOC1", "CC(CCO)=C(F)F", "CCN(CC)CC", "CS(=O)(=O)Cl", "CC(CCOS(C)(=O)=O)=C(F)F" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "0", "role": "assistant" } ]

{ "selfies": [ "[Br][B][Branch1][C][Br][Br]", "[C][O][C][=C][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][=O][=C][Branch1][C][F][C][=C][Ring1][P][Cl]", "[Cl][C][Cl]", "[O]", "[C][C][=N][N][Branch1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][C][=Branch1][C][=O][N][Ring1][#C][C][Branch1][C][F][F]" ], "smiles": [ "BrB(Br)Br", "COc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl", "ClCCl", "O", "Cc1nn(-c2cc(O)c(Cl)cc2F)c(=O)n1C(F)F" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "48", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][N][Branch1][Ring1][C][C][C][C]", "[C][C][O][C][Branch1][C][C][=O]", "[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]", "[O]", "[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][Ring1][O]", "[O][=C][Branch1][C][O-1][O]", "[Cl-1]", "[Na+1]", "[Na+1]", "[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S]" ], "smiles": [ "C1CCOC1", "CCN(CC)CC", "CCOC(C)=O", "CS(=O)(=O)Cl", "O", "O=C(OCc1ccccc1)N1Cc2ccc(CO)cc2C1", "O=C([O-])O", "[Cl-]", "[Na+]", "[Na+]", "CS(=O)(=O)OCc1ccc2c(c1)CN(C(=O)OCc1ccccc1)C2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "0", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1]", "[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N+1][=Branch1][C][=N-1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]", "[C][C][O][C][C][=N][C][=C][N][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][N][Ring1][=C][C][C][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1]", "[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]", "[C][C][O][C][C][=N][C][=C][N][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][O][C][C][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1]" ], "smiles": [ "C1CCOC1", "CC(C)(C)OC(=O)N1CCC(O)CC1", "CC(C)OC(=O)[N+](=[N-])C(=O)OC(C)C", "CCOCc1nc2cnc3cc(O)ccc3c2n1CC1COC(C)(C)O1", "c1ccc(P(c2ccccc2)c2ccccc2)cc1", "CCOCc1nc2cnc3cc(OC4CCN(C(=O)OC(C)(C)C)CC4)ccc3c2n1CC1COC(C)(C)O1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "846", "role": "assistant" } ]

{ "selfies": [ "[C][O]", "[N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][N+1][=Branch1][C][=O][O-1]", "[Cl-1]", "[Fe]", "[NH4+1]", "[N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][N]" ], "smiles": [ "CO", "Nc1ccnc(-c2ccncc2)c1[N+](=O)[O-]", "[Cl-]", "[Fe]", "[NH4+]", "Nc1ccnc(-c2ccncc2)c1N" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "269", "role": "assistant" } ]

{ "selfies": [ "[Br][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]", "[C][#C][N][C][=C][Branch1][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][N][Branch1][C][C][C][C][Ring1][=C]", "[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]", "[O]", "[F-1]", "[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring2][N][Ring1][=Branch1][C][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][N][Branch1][C][C][C][Ring2][Ring1][Ring2]" ], "smiles": [ "Brc1cccc2cnccc12", "C#Cn1c2c(c3cc(C)ccc31)CN(C)CC2", "CCCC[N+](CCCC)(CCCC)CCCC", "O", "[F-]", "Cc1ccc2c(c1)c1c(n2C#Cc2cccc3cnccc23)CCN(C)C1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "659", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][Branch1][Ring1][C][C][C][C]", "[C][N][Branch1][C][C][C][=O]", "[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][C][C][Branch1][C][N][C][C][O][Ring1][#Branch1][=C][Ring1][=N]", "[Cl][C][Cl]", "[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]", "[O][=C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][C][C][Ring1][=C]", "[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][#C][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][C][C][Ring1][=C][C][C][O][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N]" ], "smiles": [ "CCN(CC)CC", "CN(C)C=O", "COC(=O)c1cccc(C2CC(N)CCO2)c1", "ClCCl", "O=C(Cl)C(=O)Cl", "O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1", "COC(=O)c1cccc(C2CC(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "230", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][O][C][C][O][C][=C][C][=C][Branch2][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][C][=N][N][=C][Branch1][Ring2][S][C][C][N][Ring1][Branch2][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2][C][C][N][Ring2][Ring1][#C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring2][N]", "[Cl][C][Cl]", "[O][=C][Branch1][Ring1][O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]", "[O][=S][Branch1][C][O-1][Branch1][C][O-1][=S]", "[Na+1]", "[Na+1]", "[C][C][C][C][O][C][C][O][C][=C][C][=C][Branch2][=Branch1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][C][C][=N][N][=C][Branch1][Ring2][S][C][C][N][Ring1][Branch2][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][C][C][N][Ring2][Ring1][S][C][C][Branch1][C][C][C][C][=C][Ring2][Ring2][=N]" ], "smiles": [ "CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCc4nnc(SCC)n4CC(C)C)cc2)CCN3CC(C)C)cc1", "ClCCl", "O=C(OO)c1cccc(Cl)c1", "O=S([O-])([O-])=S", "[Na+]", "[Na+]", "CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nnc(SCC)n4CC(C)C)cc2)CCN3CC(C)C)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "500", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=N][Ring1][O]", "[Li+1]", "[OH1-1]", "[O][=C][Branch1][C][O][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=N][Ring1][O]" ], "smiles": [ "C1CCOC1", "COC(=O)Cc1cccc(-n2cnnn2)n1", "[Li+]", "[OH-]", "O=C(O)Cc1cccc(-n2cnnn2)n1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "88", "role": "assistant" } ]

{ "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][=C][C][=N][C][=C][Ring1][=Branch1]", "[C][O][C][Cl]", "[Cl]", "[Cl][C][Cl]", "[O][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O]", "[C][O][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=O]" ], "smiles": [ "CCN(C(C)C)C(C)C", "CCOC(C)=O", "CN(C)c1ccncc1", "COCCl", "Cl", "ClCCl", "O=Cc1cc(Cl)cc(Cl)c1O", "COCOc1c(Cl)cc(Cl)cc1C=O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "375", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]", "[C][N][Branch1][C][C][C][=O]", "[Cl]", "[Cl]", "[N][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O]", "[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][Branch1][NH1][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][#Branch2][Ring1][Branch1]", "[O][=C][Branch1][C][O-1][O]", "[O][C][=C][C][=C][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1]", "[Na+1]", "[O][=C][Branch2][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][Branch1][NH1][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][#Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]" ], "smiles": [ "CCN=C=NCCCN(C)C", "CN(C)C=O", "Cl", "Cl", "Nc1ccccc1", "O", "O=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nccn12", "O=C([O-])O", "Oc1cccc2[nH]nnc12", "[Na+]", "O=C(Cc1cccc2c1Cc1c-2[nH]c(=O)c2nccn12)Nc1ccccc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "365", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][P][=Branch1][C][=O][Branch1][#Branch1][C][C][=Branch1][C][=O][Cl][O][C][C]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=O]", "[C][=C][C][=N][C][=C][Ring1][=Branch1]", "[C][C][O][P][=Branch1][C][=O][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=O][O][C][C]" ], "smiles": [ "CCOP(=O)(CC(=O)Cl)OCC", "Cc1ccccc1", "Nc1cc(Cl)ccc1C=O", "c1ccncc1", "CCOP(=O)(CC(=O)Nc1cc(Cl)ccc1C=O)OCC" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "9", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][C][=O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1]", "[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][Ring1][Mg][Br][C][=C][Ring1][Branch2]", "[O][=C][Branch1][C][O-1][O]", "[Na+1]", "[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][=N]" ], "smiles": [ "C1CCOC1", "CC(C)c1cc2c(c(C3=CCCCC3)c1C=O)C(=O)CC(C)(C)O2", "FC(F)(F)c1ccc([Mg]Br)cc1", "O=C([O-])O", "[Na+]", "CC(C)c1cc2c(c(C3=CCCCC3)c1C(O)c1ccc(C(F)(F)F)cc1)C(=O)CC(C)(C)O2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "309", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][=C][Branch1][Ring2][C][C][N][C][=C][Ring1][=Branch2]", "[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O]", "[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][=Branch1]" ], "smiles": [ "COc1ccc(CCN)cc1", "O=C(O)c1ccc(-c2ccncc2)s1", "COc1ccc(CCNC(=O)c2ccc(-c3ccncc3)s2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "736", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]", "[C][I]", "[C][N][Branch1][C][C][C][=O]", "[O]", "[O][=C][Branch1][C][O-1][O-1]", "[K+1]", "[K+1]", "[C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=O]" ], "smiles": [ "CC(=O)CCCC(=O)O", "CI", "CN(C)C=O", "O", "O=C([O-])[O-]", "[K+]", "[K+]", "COC(=O)CCCC(C)=O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "415", "role": "assistant" } ]

{ "selfies": [ "[Br][C][C][C][C][Br]", "[C][C][Branch1][C][C][=O]", "[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2]", "[O][=C][Branch1][C][O-1][O-1]", "[I-1]", "[K+1]", "[K+1]", "[K+1]", "[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][C][Br][C][Branch1][C][F][=C][Ring1][=N]" ], "smiles": [ "BrCCCCBr", "CC(C)=O", "CCOC(=O)c1ccc(O)c(F)c1", "O=C([O-])[O-]", "[I-]", "[K+]", "[K+]", "[K+]", "CCOC(=O)c1ccc(OCCCCBr)c(F)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "385", "role": "assistant" } ]

{ "selfies": [ "[C][O]", "[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch2][Ring1][Ring2][C][=C][Branch1][C][F][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][F][N][=Ring1][S]", "[Pd]", "[N][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][=N][N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][P][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2]" ], "smiles": [ "CO", "O=C(O)c1ccccc1C(=O)Nc1ccn(-c2c(F)cc([N+](=O)[O-])cc2F)n1", "[Pd]", "Nc1cc(F)c(-n2ccc(NC(=O)c3ccccc3C(=O)O)n2)c(F)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "1", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][N]", "[O][=C][Branch1][C][O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C]", "[O][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1]", "[C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C]" ], "smiles": [ "C1CCOC1", "CN", "O=C(O)Cn1c(-c2ccccn2)nc2cccnc21", "O=C(n1ccnc1)n1ccnc1", "CNC(=O)Cn1c(-c2ccccn2)nc2cccnc21" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "230", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][C][Cl][=C][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C]", "[N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]", "[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]" ], "smiles": [ "COC(=O)c1ccc(-c2nc(Cl)c3c(C)c(C)sc3n2)cc1", "NCCc1ccc2c(c1)OCO2", "COC(=O)c1ccc(-c2nc(NCCc3ccc4c(c3)OCO4)c3c(C)c(C)sc3n2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "723", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][N][=C][C][=N][Ring1][Branch1][C][Ring2][Ring1][Ring2][C][N]", "[Cl][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1]", "[C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][N][=C][C][=N][Ring1][Branch1][C][Ring2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1]" ], "smiles": [ "CC1CCCN(C(=O)c2cc(F)ccc2-n2nccn2)C1CN", "Clc1ccc(Br)nc1", "CC1CCCN(C(=O)c2cc(F)ccc2-n2nccn2)C1CNc1ccc(Cl)cn1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "715", "role": "assistant" } ]

{ "selfies": [ "[N-1][=N+1][=N][C][C][C][C][Branch2][Ring2][=Branch1][N][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][Branch1]" ], "smiles": [ "CCN(C(C)C)C(C)C", "CCOC(C)=O", "CN(C)C(On1nnc2cccnc21)=[N+](C)C", "CN(C)C=O", "F[P-](F)(F)(F)(F)F", "O=C(O)c1cccc(C(F)(F)F)c1", "[N-]=[N+]=NC1CCC(N2CCCCC(N)C2=O)C(CS(=O)(=O)c2ccccc2)C1", "[N-]=[N+]=NC1CCC(N2CCCCC(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)C(CS(=O)(=O)c2ccccc2)C1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "718", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][C]", "[C][N][Branch1][C][C][C][=O]", "[C][N][Branch1][C][C][C][C][Cl]", "[C][O-1]", "[Cl]", "[O][C][=C][C][=C][C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][#C]", "[Na+1]", "[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][#C]" ], "smiles": [ "CCOCC", "CN(C)C=O", "CN(C)CCCl", "C[O-]", "Cl", "Oc1cccc(-c2nc3ncccc3o2)c1", "[Na+]", "CN(C)CCOc1cccc(-c2nc3ncccc3o2)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "74", "role": "assistant" } ]

{ "selfies": [ "[Br][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N]", "[C][C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O][C]", "[C][O][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][=N]" ], "smiles": [ "Brc1cccc(N2CCNCC2)c1", "CCOC(=O)Nc1nc2cc(C)c(C)cc2nc1OC", "COc1nc2cc(C)c(C)cc2nc1NC(=O)N1CCN(c2cccc(Br)c2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "613", "role": "assistant" } ]

{ "selfies": [ "[Br][C][C][C][C][Br]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O]", "[O][C][C][C][C][Ring1][Ring1]", "[H-1]", "[Na+1]", "[Br][C][C][C][C][O][C][C][C][C][Ring1][Ring1]" ], "smiles": [ "BrCCCCBr", "Cc1ccccc1", "O", "OCC1CC1", "[H-]", "[Na+]", "BrCCCCOCC1CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "95", "role": "assistant" } ]

{ "selfies": [ "[C][N][Branch1][C][C][C][=O]", "[N][#C][C][Br]", "[O]", "[O][=C][Branch1][C][O-1][O-1]", "[O][=C][C][=C][C][=C][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N][Ring2][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=C][O]", "[K+1]", "[K+1]", "[N][#C][C][O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Branch1][C][F][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring1]" ], "smiles": [ "CN(C)C=O", "N#CCBr", "O", "O=C([O-])[O-]", "O=c1ccc2cc(SCc3ccccc3)ccc2n1-c1cc(F)c(-c2cccc(F)c2)cc1O", "[K+]", "[K+]", "N#CCOc1cc(-c2cccc(F)c2)c(F)cc1-n1c(=O)ccc2cc(SCc3ccccc3)ccc21" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "802", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][C]", "[C][N][Branch1][C][C][C][=O]", "[C][C][=C][C][=N][C][Branch1][C][S][=N][Ring1][#Branch1]", "[Cl]", "[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][C][Br][=C][Ring1][=Branch2][Cl]", "[O][=C][Branch1][C][O-1][O-1]", "[K+1]", "[K+1]", "[C][C][=C][C][=N][C][Branch2][Ring1][C][S][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][=N][Ring1][P]" ], "smiles": [ "CCOCC", "CN(C)C=O", "Cc1ccnc(S)n1", "Cl", "Clc1ccc(Cl)c(CBr)c1Cl", "O=C([O-])[O-]", "[K+]", "[K+]", "Cc1ccnc(SCc2c(Cl)ccc(Cl)c2Cl)n1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "699", "role": "assistant" } ]

{ "selfies": [ "[C][N][Branch1][C][C][C][C][=Branch1][C][=O][O]", "[C][C][=C][C][=C][N][C][=C][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][Branch1][Ring1][C][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O][C][=C][Ring2][Ring1][Branch2][N][=C][Ring2][Ring1][P][Ring2][Ring1][=N]", "[C][C][=C][C][=C][N][C][=C][Branch2][Branch1][Branch1][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O][C][=C][Ring2][Ring1][=C][N][=C][Ring2][Ring2][#Branch1][Ring2][Ring2][Ring1]" ], "smiles": [ "CN(C)CC(=O)O", "Cc1cccn2cc(-c3ccc(CC(CN)NC(=O)c4ccc(OC(C)C)c(Cl)c4)cc3)nc12", "Cc1cccn2cc(-c3ccc(CC(CNC(=O)CN(C)C)NC(=O)c4ccc(OC(C)C)c(Cl)c4)cc3)nc12" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "230", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][O]", "[C][C][O]", "[C][C][C][=N][N][C][Branch2][Ring1][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][C][C][=C][Ring1][=Branch2][O][C][=C][C][=C][C][Ring1][P][=C][Ring2][Ring1][Ring2][N+1][=Branch1][C][=O][O-1]", "[O]", "[Zn]", "[C][C][C][=N][N][C][Branch2][Ring1][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][C][C][=C][Ring1][=Branch2][O][C][=C][C][=C][C][Ring1][P][=C][Ring2][Ring1][Ring2][N]" ], "smiles": [ "CC(=O)O", "CCO", "CCc1nn2c(-c3c(OC)cc(C)cc3OC)cccc2c1[N+](=O)[O-]", "O", "[Zn]", "CCc1nn2c(-c3c(OC)cc(C)cc3OC)cccc2c1N" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "628", "role": "assistant" } ]

{ "selfies": [ "[Br][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]", "[C][C][O]", "[C][C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]" ], "smiles": [ "BrCc1ccc(Br)cc1", "CCO", "CCOCc1ccc(Br)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "464", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][C]", "[N][C][C][C][C][=Branch1][C][=O][O]", "[O][=C][Branch1][C][Cl][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]", "[Na+1]", "[OH1-1]", "[O][=C][Branch1][C][O][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]" ], "smiles": [ "CCOCC", "NCCCC(=O)O", "O=C(Cl)OCc1ccc([N+](=O)[O-])cc1", "[Na+]", "[OH-]", "O=C(O)CCCNC(=O)OCc1ccc([N+](=O)[O-])cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "479", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][=C][Branch1][N][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][C][O]", "[N][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]", "[C][C][C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][N][O]" ], "smiles": [ "CCCc1c(OCCCCCC(=O)O)ccc(C(C)=O)c1O", "NCCCCc1ccccn1", "CCCc1c(OCCCCCC(=O)NCCCCc2ccccn2)ccc(C(C)=O)c1O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "230", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][C][C][N][Ring1][=Branch1]", "[C][S][Branch1][C][C][=O]", "[C][S][C][=N][C][=N][C][=C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][Cl][N][=C][Ring2][Ring1][Ring2][Ring1][S]", "[C][S][C][=N][C][=N][C][=C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]" ], "smiles": [ "C1CNCCN1", "CS(C)=O", "CSc1ncnc2c(N(C)Cc3ccccc3)nc(Cl)nc12", "CSc1ncnc2c(N(C)Cc3ccccc3)nc(N3CCNCC3)nc12" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "36", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]", "[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][C][Cl][=C][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1]", "[C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][F][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O]" ], "smiles": [ "CCCC(CC(=O)OC)c1ccc(O)cc1", "COc1ccc(F)c(-c2cc(CCl)ccc2C(C)(C)C)c1", "CCCC(CC(=O)OC)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "49", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]", "[Cl][C][Cl]", "[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]", "[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]" ], "smiles": [ "CC(C)(C)OC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1", "ClCCl", "O=C(O)C(F)(F)F", "O=C(O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "752", "role": "assistant" } ]

{ "selfies": [ "[C][C][O]", "[C][C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][N]", "[Na+1]", "[OH1-1]", "[O][=C][Branch1][C][O][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][N]" ], "smiles": [ "CCO", "CCOC(=O)CCCOc1ccc2c(c1)CCN(C1CCC1)CC2", "[Na+]", "[OH-]", "O=C(O)CCCOc1ccc2c(c1)CCN(C1CCC1)CC2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "7", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F]", "[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]", "[O]", "[O][=C][Branch1][#C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]", "[N][#C][C][=C][C][=C][Branch1][Ring1][C][Br][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N]" ], "smiles": [ "Cc1ccc(C#N)cc1C(F)(F)F", "ClC(Cl)(Cl)Cl", "O", "O=C(OOC(=O)c1ccccc1)c1ccccc1", "O=C1CCC(=O)N1Br", "N#Cc1ccc(CBr)c(C(F)(F)F)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "29", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][C][O][Ring1][=Branch1]", "[C][C][Branch1][C][C][O][B][Branch1][=C][C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][O][C][Ring1][#C][Branch1][C][C][C]", "[C][C][N][C][C][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][S][O][C][C][Ring2][Ring1][Branch1][=O]", "[C][O]", "[Cl][C][Cl]", "[Cl][Pd][Cl]", "[O][=C][Branch1][C][O-1][O-1]", "[Fe+2]", "[K+1]", "[K+1]", "[C][=C][C][=C][Branch2][Ring1][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C-1][C][=C][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C]", "[C][=C][C][=C][Branch2][Ring1][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C-1][C][=C][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C]", "[C][C][N][C][C][Branch2][Ring2][#Branch2][C][C][N][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring1][#C][C][C][Ring2][Ring1][Branch2][O][C][C][Ring2][Ring1][=N][=O]" ], "smiles": [ "C1COCCO1", "CC1(C)OB(c2ccc3occc3c2)OC1(C)C", "CCN1CC2(CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)OCC1=O", "CO", "ClCCl", "Cl[Pd]Cl", "O=C([O-])[O-]", "[Fe+2]", "[K+]", "[K+]", "c1ccc(P(c2ccccc2)[c-]2cccc2)cc1", "c1ccc(P(c2ccccc2)[c-]2cccc2)cc1", "CCN1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc5occc5c4)cc3)CC2)OCC1=O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "933", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]", "[Cl]", "[Cl][C][Cl]", "[O][=C][Branch1][C][Cl][C][C][C][C][C][Br]", "[Al+3]", "[Cl-1]", "[Cl-1]", "[Cl-1]", "[C][O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][Br][C][Branch1][C][Cl][=C][Ring1][#C][Cl]" ], "smiles": [ "COc1cccc(Cl)c1Cl", "Cl", "ClCCl", "O=C(Cl)CCCCCBr", "[Al+3]", "[Cl-]", "[Cl-]", "[Cl-]", "COc1ccc(C(=O)CCCCCBr)c(Cl)c1Cl" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "31", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][Branch1][Ring1][C][C][C][C]", "[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2]", "[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][=C][Ring2][Ring1][=Branch1]", "[Cl][C][Cl]", "[C][C][=C][C][=C][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][S]" ], "smiles": [ "CCN(CC)CC", "Cc1ccc(S(=O)(=O)Cl)cc1", "Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCO)c2)c1", "ClCCl", "Cc1ccc(S(=O)(=O)OCCn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "197", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][Branch1][C][N][=N][O]", "[C][C][C][=C][C][=C][Branch2][Ring1][=N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1]", "[C][C][C][C][=N][O][C][Branch2][Ring2][Branch1][C][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]" ], "smiles": [ "CCCC(N)=NO", "CCc1ccc(C2CC(C(=O)O)CN(C(=O)C3CCCC3)C2)cc1", "CCCc1noc(C2CC(c3ccc(CC)cc3)CN(C(=O)C3CCCC3)C2)n1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "728", "role": "assistant" } ]

{ "selfies": [ "[C][C][O]", "[C][O][C][=Branch1][C][=O][C][C][S][C][C][C][Ring1][=Branch1][O][C][C][O][Ring1][Branch1]", "[K+1]", "[OH1-1]", "[O][=C][Branch1][C][O][C][C][S][C][C][C][Ring1][=Branch1][O][C][C][O][Ring1][Branch1]" ], "smiles": [ "CCO", "COC(=O)C1CSCCC12OCCO2", "[K+]", "[OH-]", "O=C(O)C1CSCCC12OCCO2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "88", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][C][O][Ring1][=Branch1]", "[C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][=C]", "[C][O]", "[Cl]", "[Cl][C][Branch1][C][Cl][Cl]", "[C][C][C][N][C][Ring1][Ring2][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][=C]" ], "smiles": [ "C1COCCO1", "CC1CN(C(=O)OC(C)(C)C)C12CCN(c1ncnc3[nH]ccc13)C2", "CO", "Cl", "ClC(Cl)Cl", "CC1CNC12CCN(c1ncnc3[nH]ccc13)C2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "575", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][C][O][Ring1][=Branch1]", "[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][N][C][C][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][=C][Branch1][Ring1][C][#N][C][#N]", "[N][C][C][C][C][C][C][Ring1][=Branch1]", "[O]", "[I-1]", "[K+1]", "[N][#C][C][Branch1][Ring1][C][#N][=C][N][Branch1][=N][C][C][C][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][N][Ring1][#C][C][C][N][C][C][C][C][C][Ring1][=Branch1]" ], "smiles": [ "C1COCCO1", "CS(=O)(=O)OCCCN1CCN(CCN2CCCCC2)C1=C(C#N)C#N", "NC1CCCCC1", "O", "[I-]", "[K+]", "N#CC(C#N)=C1N(CCCNC2CCCCC2)CCN1CCN1CCCCC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "559", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][Branch1][C][C][=O]", "[C][C][O]", "[N][N][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1]", "[C][C][C][Branch1][C][C][=N][N][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1]" ], "smiles": [ "CCC(C)=O", "CCO", "NNc1cc[nH]c(=O)c1", "CCC(C)=NNc1cc[nH]c(=O)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "285", "role": "assistant" } ]

{ "selfies": [ "[C][C][O]", "[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F]", "[Cl]", "[Fe]", "[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F]" ], "smiles": [ "CCO", "CCOC(=O)c1oc2ccncc2c1Oc1ccc([N+](=O)[O-])cc1F", "Cl", "[Fe]", "CCOC(=O)c1oc2ccncc2c1Oc1ccc(N)cc1F" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "335", "role": "assistant" } ]

{ "selfies": [ "[C][C][#N]", "[C][C][Branch1][C][C][O][C][C][=C][C][Branch1][S][C][Branch1][C][O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][O][Ring2][Ring1][=Branch1]", "[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]", "[C][C][O][C][C]", "[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][C][C][O][C][C][C][C][C][C][C][Br][=C][Ring2][Ring1][C]", "[O]", "[C][C][Branch1][C][C][O][C][C][=C][C][Branch2][Ring2][S][C][Branch1][C][O][C][N][Branch2][Ring1][=C][C][C][C][C][C][C][C][O][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring2][=Branch1][O][Ring2][Ring2][O]" ], "smiles": [ "CC#N", "CC1(C)OCc2cc(C(O)CNCc3ccccc3)ccc2O1", "CCN(C(C)C)C(C)C", "CCOCC", "NS(=O)(=O)c1cccc(CCCOCCCCCCCBr)c1", "O", "CC1(C)OCc2cc(C(O)CN(CCCCCCCOCCCc3cccc(S(N)(=O)=O)c3)Cc3ccccc3)ccc2O1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "722", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][N][Branch1][C][C][C]", "[C][O][C][=C][C][=C][C][Branch2][Ring2][N][O][C][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][=C][N][=C][Ring2][Ring1][Ring2][O][C][C][O][=C][Ring2][Ring1][#C]", "[Cl][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1]", "[Cl-1]", "[H-1]", "[NH4+1]", "[Na+1]", "[C][O][C][=C][C][=C][C][Branch2][Branch1][#Branch1][O][C][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][=C][N][=C][Ring2][Ring1][Ring2][O][C][C][O][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][Ring2][Ring2][=Branch1]" ], "smiles": [ "CC(=O)N(C)C", "COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1", "Clc1ncc(Br)cn1", "[Cl-]", "[H-]", "[NH4+]", "[Na+]", "COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "37", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1]", "[Cl][C][Cl]", "[O]", "[O][=C][Branch1][C][O-1][O]", "[O][C][C][C][Br]", "[Cl-1]", "[Na+1]", "[Na+1]", "[C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][C][O][C][C][Ring1][#Branch2]" ], "smiles": [ "CC(=O)N1CCNCC1", "ClCCl", "O", "O=C([O-])O", "OCCCBr", "[Cl-]", "[Na+]", "[Na+]", "CC(=O)N1CCN(CCCO)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "73", "role": "assistant" } ]

{ "selfies": [ "[Cl][C][Cl]", "[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]", "[O][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]", "[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]", "[Br][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]" ], "smiles": [ "ClCCl", "O=C1CCC(=O)N1Br", "OCCCC1CCCc2ccccc21", "c1ccc(P(c2ccccc2)c2ccccc2)cc1", "BrCCCC1CCCc2ccccc21" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "581", "role": "assistant" } ]

{ "selfies": [ "[C][C][#N]", "[C][C][Branch1][C][C][N]", "[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]", "[C][C][O][C][Branch1][C][C][=O]", "[C][N][Branch1][C][C][C][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][N][N][=C][Branch2][Ring2][Ring1][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=Branch2][C][O][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring2][Ring1][#C]", "[F][B-1][Branch1][C][F][Branch1][C][F][F]", "[O]", "[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][O][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][Branch2][Ring1][=N][C][=N][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][F][=C][Ring1][S][Ring1][Branch2][N][=C][Ring2][Ring1][P][Ring2][Ring1][=Branch1]" ], "smiles": [ "CC#N", "CC(C)N", "CCN(C(C)C)C(C)C", "CCOC(C)=O", "CN(C)C(On1nnc2ccccc21)=[N+](C)C", "CN(C)CCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2c(F)cc(Cl)cc21", "F[B-](F)(F)F", "O", "CC(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCN(C)C)c4cc(Cl)cc(F)c34)nc12" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "737", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch2][Ring2][=C][N][C][=N][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=C][Branch1][C][F][C][=C][Ring1][S][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]" ], "smiles": [ "CCN(C(C)C)C(C)C", "CN(C)C(On1nnc2ccccc21)=[N+](C)C", "CN(C)C=O", "CC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CN)c1ccc(F)cc1", "ClCCl", "F[P-](F)(F)(F)(F)F", "O=C1CCC(C(=O)O)N1", "CC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C1CCC(=O)N1)c1ccc(F)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "216", "role": "assistant" } ]

{ "selfies": [ "[C][#C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][F]", "[N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][=N]", "[N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][=C][C][Branch1][=C][C][#C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][F][=C][C][=C][Ring1][#C][O][C][C][Ring2][Ring1][Branch1]" ], "smiles": [ "C#CC1(O)CCCC1F", "NC(=O)c1cc2n(n1)-c1cc(I)ccc1OCC2", "NC(=O)c1cc2n(n1)-c1cc(C#CC3(O)CCCC3F)ccc1OCC2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "664", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][C]", "[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]", "[O][=C][Branch1][C][O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]", "[C][C][Branch1][C][C][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][#C]" ], "smiles": [ "CC(C)(CO[Si](C)(C)C(C)(C)C)n1cc(C(=O)c2cncc(N)c2)c2cncnc21", "CCN(C(C)C)C(C)C", "O=C(O)Cc1cccc(C(F)(F)F)c1", "CC(C)(CO[Si](C)(C)C(C)(C)C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cncnc21" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "724", "role": "assistant" } ]

{ "selfies": [ "[Cl][C][Cl]", "[F][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]", "[O][=S][Branch1][C][Cl][Cl]", "[Al+3]", "[Cl-1]", "[Cl-1]", "[Cl-1]", "[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]" ], "smiles": [ "ClCCl", "Fc1ccccc1", "O=C(O)Cc1ccc(F)cc1", "O=S(Cl)Cl", "[Al+3]", "[Cl-]", "[Cl-]", "[Cl-]", "O=C(Cc1ccc(F)cc1)c1ccc(F)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "435", "role": "assistant" } ]

{ "selfies": [ "[Cl][C][Cl]", "[N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1]", "[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]" ], "smiles": [ "ClCCl", "NC(CO)Cc1ccc(I)cc1", "O=Cc1ccccc1", "OCC(Cc1ccc(I)cc1)NCc1ccccc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "468", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N]", "[Cl]", "[N]", "[O]", "[BH4-1]", "[Li+1]", "[C][N][C][C][=C][Branch1][Ring1][C][O][N][=C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O]" ], "smiles": [ "C1CCOC1", "CCOC(=O)c1ncn2c1CN(C)C(=O)c1ccccc1-2", "Cl", "N", "O", "[BH4-]", "[Li+]", "CN1Cc2c(CO)ncn2-c2ccccc2C1=O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "286", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][C][O][Ring1][=Branch1]", "[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch2][Ring2][Branch2][N][C][C][N][Branch1][C][C][C][Branch2][Ring1][=Branch2][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][Branch1][C][=C][Ring2][Ring1][N][Ring2][Ring2][Ring2]", "[Na+1]", "[OH1-1]", "[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][C][C][C][Branch1][Branch2][C][C][=C][NH1][C][=Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][O]" ], "smiles": [ "C1COCCO1", "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)C(c4ccn(S(=O)(=O)c5ccccc5)c4)C3)cc21", "[Na+]", "[OH-]", "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)C(c4cc[nH]c4)C3)cc21" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "771", "role": "assistant" } ]

{ "selfies": [ "[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][B][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]", "[C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][C]" ], "smiles": [ "Cc1c(C(N)=O)n(C)c2c(Br)cc(C#N)cc12", "OB(O)c1ccc(C(F)(F)F)cc1", "Cc1c(C(N)=O)n(C)c2c(-c3ccc(C(F)(F)F)cc3)cc(C#N)cc12" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "833", "role": "assistant" } ]

{ "selfies": [ "[C][N][Branch1][C][C][C][=O]", "[C][S][C][=N][N][=C][Branch1][P][C][=C][C][=C][NH1][C][=C][Branch1][C][I][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring1][#C]", "[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2]", "[H-1]", "[Na+1]", "[C][S][C][=N][N][=C][Branch2][Ring2][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][I][=C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring2][Ring1][=Branch2]" ], "smiles": [ "CN(C)C=O", "CSc1nnc(-c2ccc3[nH]cc(I)c3c2)s1", "Cc1ccc(S(=O)(=O)Cl)cc1", "[H-]", "[Na+]", "CSc1nnc(-c2ccc3c(c2)c(I)cn3S(=O)(=O)c2ccc(C)cc2)s1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "648", "role": "assistant" } ]

{ "selfies": [ "[C][#C][C][Branch1][C][O][C][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O]", "[N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Ring1][=C]", "[C][N][C][C][C][C][Branch1][C][O][Branch2][Ring1][P][C][#C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][O][C][C][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][C][=Ring1][Branch2][Ring1][S][C][Ring2][Ring1][O][=O]" ], "smiles": [ "C#CC1(O)CCCN(C)C1=O", "NC(=O)c1nc2c(s1)CCOc1cc(F)c(Br)cc1-2", "CN1CCCC(O)(C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)C1=O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "659", "role": "assistant" } ]

{ "selfies": [ "[C][C][O]", "[C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][S][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]", "[Pd]", "[C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]" ], "smiles": [ "CCO", "CCOC(=O)CCN(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C", "[Pd]", "CCOC(=O)CCN(CC(=O)O)C(=O)OC(C)(C)C" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "186", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Ring2][Ring1][=Branch1]", "[C][C][O][C][C]", "[Al+3]", "[H-1]", "[H-1]", "[H-1]", "[H-1]", "[Li+1]", "[Na+1]", "[OH1-1]", "[C][C][N][C][C][O][C][Branch2][Ring1][#Branch1][C][=C][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": [ "CC(=O)N1CCOC(C=C2c3ccccc3CCc3ccccc32)C1", "CCOCC", "[Al+3]", "[H-]", "[H-]", "[H-]", "[H-]", "[Li+]", "[Na+]", "[OH-]", "CCN1CCOC(C=C2c3ccccc3CCc3ccccc32)C1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "112", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1][C][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][=C]", "[C][C][O][C][Branch1][C][C][=O]", "[C][S][Branch1][C][C][=O]", "[O]", "[O][=C][Branch1][C][O-1][O]", "[Cl-1]", "[NH3+1][O]", "[Na+1]", "[C][C][C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][C]" ], "smiles": [ "CCCc1nc(C)n(-c2ccc(Oc3ccccc3)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1", "CCOC(C)=O", "CS(C)=O", "O", "O=C([O-])O", "[Cl-]", "[NH3+]O", "[Na+]", "CCCc1nc(C)n(-c2ccc(Oc3ccccc3)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "979", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C]", "[C][O][C][C][O][C]", "[Na+1]", "[OH1-1]", "[C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O]" ], "smiles": [ "COC(=O)c1c(C)cc(OCc2ccccc2)cc1NC(=O)OC(C)C", "COCCOC", "[Na+]", "[OH-]", "Cc1cc(OCc2ccccc2)cc(NC(=O)OC(C)C)c1C(=O)O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "222", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1]", "[O][C][C][C][C][O][C][Ring1][Branch1]", "[C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][O][C][Ring1][Branch1][=C][Ring1][#C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][=N][Ring1][#Branch1]" ], "smiles": [ "Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(Cl)cc12", "OCC1CCOC1", "Cc1c(S(=O)(=O)Nc2cccc(C(=O)OCC3CCOC3)c2)sc2ccc(Cl)cc12" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "33", "role": "assistant" } ]

{ "selfies": [ "[C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][C][C][C][C][C][Ring1][=Branch1]", "[C][C][C][O][C][Ring1][Branch1]", "[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][=C][Ring1][O][C][C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch1]", "[O][C][C][N][C][C][O][C][C][Ring1][=Branch1]", "[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][Ring2][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][=C][Ring1][O][C][C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][=N]" ], "smiles": [ "C(=NC1CCCCC1)=NC1CCCCC1", "C1CCOC1", "COc1c(C)c2c(c(OC(N)=O)c1CC=C(C)CCC(=O)O)C(=O)OC2", "OCCN1CCOCC1", "COc1c(C)c2c(c(OC(N)=O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "17", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[C][C][O]", "[C][O][C][C][Br]", "[C][C][N][Branch1][Branch1][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]" ], "smiles": [ "CCNCc1ccccc1", "CCO", "COCCBr", "CCN(CCOC)Cc1ccccc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "722", "role": "assistant" } ]

{ "selfies": [ "[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][C][C][N][C][C][Ring1][=Branch1][C][Ring1][=N]", "[C][C][N][Branch1][Ring1][C][C][C][C]", "[C][C][O][C][Branch1][C][C][=O]", "[C][N][Branch1][C][C][C][=O]", "[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][C][Ring1][S][C][Ring2][Ring1][#Branch1]" ], "smiles": [ "CC(C)(C)OC(=O)NC1CCN(C(=O)C2CCNCC2)C1", "CCN(CC)CC", "CCOC(C)=O", "CN(C)C=O", "FC(F)(F)c1cccc(Cl)n1", "CC(C)(C)OC(=O)NC1CCN(C(=O)C2CCN(c3cccc(C(F)(F)F)n3)CC2)C1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "220", "role": "assistant" } ]

{ "selfies": [ "[C][#C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]", "[C][C][Branch1][C][C][Branch1][C][C][O]", "[O]", "[O][=C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][Branch1][C][O][=C][Ring1][#Branch2][O]", "[N-1][=N+1][=N][C][C][C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][=N][Ring2][Ring1][Ring2]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][N][Branch2][Ring2][=Branch2][C][C][C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][=N][Ring2][Ring1][Ring2][N][=N][Ring2][Ring1][=N]" ], "smiles": [ "C#CCNC(=O)OC(C)(C)C", "CC(C)(C)O", "O", "O=C1OC(C(O)CO)C(O)=C1O", "[N-]=[N+]=NCCCCn1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nn1", "CC(C)(C)OC(=O)NCc1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "963", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][P]", "[C][O]", "[Pt]", "[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][Ring1][#C]" ], "smiles": [ "CCOC(=O)N1CCC(Nc2cc(Cl)ccc2[N+](=O)[O-])CC1", "CO", "[Pt]", "CCOC(=O)N1CCC(Nc2cc(Cl)ccc2N)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "1", "role": "assistant" } ]

{ "selfies": [ "[C][O]", "[C][O][C][=Branch1][C][=O][C][O][C][C][=N][C][=C][S][Ring1][Branch1]", "[BH4-1]", "[Na+1]", "[O][C][C][O][C][C][=N][C][=C][S][Ring1][Branch1]" ], "smiles": [ "CO", "COC(=O)COCc1nccs1", "[BH4-]", "[Na+]", "OCCOCc1nccs1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "343", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=C][C][=C][Ring2][Ring1][Ring2][C]", "[C][O]", "[Cl][C][Branch1][C][Cl][Cl]", "[Pd]", "[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][C]" ], "smiles": [ "CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2ccccc2n1Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1C", "CO", "ClC(Cl)Cl", "[Pd]", "CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2ccccc2n1Cc1cc(-c2ccc(O)cc2)ccc1C" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "23", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O]", "[O][=C][Branch1][Branch1][C][C][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][C][C][O]", "[Cl][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][O]" ], "smiles": [ "Cc1ccc(S(=O)(=O)O)cc1", "Cc1ccccc1", "O", "O=C(CCCCl)c1ccccc1", "OCCO", "ClCCCC1(c2ccccc2)OCCO1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "93", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]", "[C][C][N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch1][C][O-1][O]", "[Na+1]", "[C][=C][C][=N][C][=C][Ring1][=Branch1]", "[C][C][N][Branch2][=Branch1][Ring2][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O]" ], "smiles": [ "CC(=O)OC(C)=O", "CCNCC1(O)CCCCC1n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2Cc2ccccc2)c1-c1ccccc1", "O=C([O-])O", "[Na+]", "c1ccncc1", "CCN(CC1(O)CCCCC1n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2Cc2ccccc2)c1-c1ccccc1)C(C)=O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "369", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][Branch1][C][C][=O]", "[N][#C][C][=C][C][Branch1][C][O][=C][C][=N][N][Branch2][Ring1][O][C][=C][C][Branch1][C][F][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2]", "[Pd]", "[N][#C][C][=C][C][Branch1][C][O][=C][C][=N][N][Branch2][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring1][=C][=C][Ring2][Ring1][Ring1]" ], "smiles": [ "CCOC(C)=O", "N#Cc1cc(O)c2cnn(-c3cc(F)c(OCc4ccccc4)c(F)c3)c2c1", "[Pd]", "N#Cc1cc(O)c2cnn(-c3cc(F)c(O)c(F)c3)c2c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "698", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O-1]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[Cl]", "[Cl][C][Branch1][C][Cl][Cl]", "[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][S][C][Branch1][C][Br][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2]", "[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch2][Ring2][=Branch2][C][O][C][C][C][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2][N][C][C][N][C][C][Ring1][=Branch1]", "[Na+1]", "[Pd]", "[Pd]", "[C][=C][C][=C][Branch2][Branch1][#C][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1][C][=C][Ring2][Ring2][=C]", "[O][=C][Branch2][Ring2][=Branch2][C][O][C][C][C][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2][N][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][S][Ring1][=N][C][C][Ring2][Ring1][Ring1]" ], "smiles": [ "CC(C)(C)[O-]", "Cc1ccccc1", "Cl", "ClC(Cl)Cl", "FC(F)(F)c1ccc2sc(Br)nc2c1", "O=C(C=Cc1ccccc1)C=Cc1ccccc1", "O=C(C=Cc1ccccc1)C=Cc1ccccc1", "O=C(C=Cc1ccccc1)C=Cc1ccccc1", "O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCNCC1", "[Na+]", "[Pd]", "[Pd]", "c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1", "O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "657", "role": "assistant" } ]

{ "selfies": [ "[N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]", "[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][N][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][#Branch2][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1]", "[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=N][N][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][#Branch2][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][=C][=C][Ring2][Ring1][=C]" ], "smiles": [ "Nc1cccc(F)c1", "O=C(Cc1cccs1)Nc1cccc(-c2nn3cc(F)ccc3c2-c2ccnc(Cl)n2)c1", "O=C(Cc1cccs1)Nc1cccc(-c2nn3cc(F)ccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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": "808", "role": "assistant" } ]