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USPTO_1k_TPL-MMChat

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OpenMol 3

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]", "[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][N][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][Branch1][C][C][C]", "[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][N][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]" ], "smiles": [ "C1CCOC1", "CC(C)(C)OC(=O)NCC(=O)NCC(=O)O", "CCCCCCCCC=CCCCCCCCC(=O)N(CCCCCCCCCCCCCC)C1(N)OC(CO)C(O)C(O)C1C(=O)C(N)CC(C)C", "CCCCCCCCC=CCCCCCCCC(=O)N(CCCCCCCCCCCCCC)C1(N)OC(CO)C(O)C(O)C1C(=O)C(CC(C)C)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "645", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][C][=Ring1][P][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P]", "[C][C][O]", "[Pd]", "[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2]" ], "smiles": [ "CCN(CC)CCOc1ccc(Cn2c3ccc(OC)cc3c3oc4cc(OCc5ccccc5)ccc4c32)cc1", "CCO", "[Pd]", "CCN(CC)CCOc1ccc(Cn2c3ccc(OC)cc3c3oc4cc(O)ccc4c32)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "23", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]", "[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]", "[C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=N][N][=C][C][=C][C][Branch2][Branch1][=Branch2][O][C][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][N][=C][C][Branch1][Branch1][O][C][C][O][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][P][=C][N][Ring2][Ring2][O][Ring2][Ring2][Branch2]", "[Cl][C][Cl]", "[C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=N][N][=C][C][=C][C][Branch2][Branch1][P][O][C][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][N][=C][C][Branch1][=N][O][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Branch1][=C][N][Ring2][Ring2][#C][Ring2][Ring2][N]" ], "smiles": [ "CCN(C(C)C)C(C)C", "CS(=O)(=O)Cl", "CC1CCCC(C)N1c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cncc(OCCO)c4)c4ccccc43)cn12", "ClCCl", "CC1CCCC(C)N1c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cncc(OCCOS(C)(=O)=O)c4)c4ccccc43)cn12" ] }

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

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][N][C][=C][C][Branch1][C][N][=N][Ring1][=Branch1]", "[C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1]", "[Cl][C][Cl]", "[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]", "[O][=C][C][C][C][Branch2][Ring1][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2]", "[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][N][C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][#Branch2]" ], "smiles": [ "CC(C)(C)[Si](C)(C)OCCn1ccc(N)n1", "Cc1cccc(C)n1", "ClCCl", "O=C(Cl)C(=O)Cl", "O=C1CCC(CC(C(=O)O)c2cccc(C(F)(F)F)c2)C1", "CC(C)(C)[Si](C)(C)OCCn1ccc(NC(=O)C(CC2CCC(=O)C2)c2cccc(C(F)(F)F)c2)n1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "795", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][Branch1][C][C][=O]", "[C][O]", "[C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Br]", "[C][Si][Branch1][C][C][Branch1][C][C][C][=N+1][=N-1]", "[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch2][Cl]" ], "smiles": [ "CCOC(C)=O", "CO", "COc1cc(C(=O)O)c(Cl)cc1Br", "C[Si](C)(C)C=[N+]=[N-]", "COC(=O)c1cc(OC)c(Br)cc1Cl" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "195", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][C][O][Ring1][=Branch1]", "[C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][C][N][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][O][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Ring2]", "[Cl]", "[Na+1]", "[OH1-1]", "[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][N][C][C][Ring1][=Branch1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][O]" ], "smiles": [ "C1COCCO1", "COC(=O)CCc1ccccc1OCCOC1CNCCC1c1ccc(OCCCOCc2ccccc2OC)cc1", "Cl", "[Na+]", "[OH-]", "COc1ccccc1COCCCOc1ccc(C2CCNCC2OCCOc2ccccc2CCC(=O)O)cc1" ] }

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

{ "selfies": [ "[C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][C][=Ring2][Ring1][S][C]" ], "smiles": [ "Br[P+](N1CCCC1)(N1CCCC1)N1CCCC1", "CCCc1cnn(C)c1-c1cc(C(=O)O)sc1C", "CCN(C(C)C)C(C)C", "ClCCl", "F[P-](F)(F)(F)(F)F", "NC(Cc1ccccc1C(F)(F)F)CN1C(=O)c2ccccc2C1=O", "CCCc1cnn(C)c1-c1cc(C(=O)NC(Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)sc1C" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "736", "role": "assistant" } ]

{ "selfies": [ "[C][=C][Branch1][C][C][C]", "[C][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#C]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O]", "[O][=S][=Branch1][C][=O][Branch1][C][O][O]", "[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1]", "[Mg+2]", "[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1]" ], "smiles": [ "C=C(C)C", "Cc1ccc(-c2ccccc2C(=O)O)cc1", "Cc1ccccc1", "O", "O=S(=O)(O)O", "O=S(=O)([O-])[O-]", "[Mg+2]", "Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "511", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][N][C][C][C][C][Ring1][Branch2]", "[O][=C][Branch1][C][Cl][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]", "[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][C][Ring2][Ring1][Ring2]" ], "smiles": [ "COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN)CCCC1", "O=C(Cl)c1cccc(C(F)(F)F)c1", "COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)c2cccc(C(F)(F)F)c2)CCCC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "271", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][S][C][C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S]", "[Cl][C][Cl]", "[O][=C][Branch1][Ring1][O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]", "[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][P]" ], "smiles": [ "COc1ccc(SCC(O)C2CCCN2C(=O)C2CCCN2C(=O)OCc2ccccc2)cc1", "ClCCl", "O=C(OO)c1cccc(Cl)c1", "COc1ccc(S(=O)CC(O)C2CCCN2C(=O)C2CCCN2C(=O)OCc2ccccc2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "500", "role": "assistant" } ]

{ "selfies": [ "[C][O]", "[C][O][C][=C][C][=C][C][Branch2][Branch1][#Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][S][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=C][Ring2][Ring2][#Branch1][O][C]", "[CH0]", "[Pd]", "[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][C][N][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=C][Ring2][Ring1][=N][O][C]" ], "smiles": [ "CO", "COc1cccc(CC2CN(C(=O)OCc3ccccc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OC", "[C]", "[Pd]", "COc1cccc(CC2CNCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OC" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "428", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][N][C][C][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=C][Ring1][N][C][Ring1][#C][=O]", "[C][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][Branch1][C][Cl][=N][Ring1][#Branch2]", "[C][C][C][N][C][C][=N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Ring1][=C][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O]" ], "smiles": [ "CCCN1Cc2nc3c(Br)cccc3c(N)c2C1=O", "Cc1ccc(B(O)O)c(Cl)n1", "CCCN1Cc2nc3c(-c4ccc(C)nc4Cl)cccc3c(N)c2C1=O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "883", "role": "assistant" } ]

{ "selfies": [ "[C][C][#N]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][C][C][Ring1][Branch1][C][Ring1][Branch2]", "[C][O][C][=C][C][=C][Branch2][Ring1][=N][O][C][Branch1][=N][C][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2][O][C]", "[O][=C][Branch1][C][O-1][O-1]", "[Cs+1]", "[Cs+1]", "[C][O][C][=C][C][=C][Branch2][Ring2][S][O][C][Branch2][Ring1][#C][C][C][C][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][Ring1][#C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring2][C][O][C]" ], "smiles": [ "CC#N", "CC(C)(C)OC(=O)N1CC2CNCC2C1", "COc1ccc(OC(CCCOS(C)(=O)=O)c2ccc(C#N)cc2)cc1OC", "O=C([O-])[O-]", "[Cs+]", "[Cs+]", "COc1ccc(OC(CCCN2CC3CN(C(=O)OC(C)(C)C)CC3C2)c2ccc(C#N)cc2)cc1OC" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "496", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]", "[C][C][=Branch1][C][=O][O-1]", "[C][C][=Branch1][C][=O][O-1]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[F][B-1][Branch1][C][F][Branch1][C][F][F]", "[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1]", "[O]", "[O][=P][Branch1][C][O-1][Branch1][C][O-1][O-1]", "[O][B][Branch1][C][O][C][C][C][Ring1][Ring1]", "[K+1]", "[K+1]", "[K+1]", "[Pd+2]", "[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1]" ], "smiles": [ "C1CCC(P(C2CCCCC2)C2CCCCC2)CC1", "CC(=O)[O-]", "CC(=O)[O-]", "Cc1ccccc1", "F[B-](F)(F)F", "N#Cc1ccc(OCC23CC4CC(CC(C4)C2)C3)c(Br)c1", "O", "O=P([O-])([O-])[O-]", "OB(O)C1CC1", "[K+]", "[K+]", "[K+]", "[Pd+2]", "N#Cc1ccc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "956", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring2][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C]", "[O][=C][Branch1][C][O][C][N][C][=C][N][=C][Ring1][Branch1]", "[C][O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][=C][=C][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C]" ], "smiles": [ "COc1c(C(C)(C)C)cc(-c2nc(C3CCNCC3)cs2)cc1C(C)(C)C", "O=C(O)Cn1ccnc1", "COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4ccnc4)CC3)cs2)cc1C(C)(C)C" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "146", "role": "assistant" } ]

{ "selfies": [ "[C][#C][C][N][C][C][C][C][Ring1][Branch1]", "[O][=C][C][C][=C][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][N][=C][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch2]", "[O][=C][C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][#C][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][#C]" ], "smiles": [ "C#CCN1CCCC1", "O=C1Cc2cnc(Nc3cccc(I)c3)nc2-c2ccc(Cl)cc2N1", "O=C1Cc2cnc(Nc3cccc(C#CCN4CCCC4)c3)nc2-c2ccc(Cl)cc2N1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "664", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][C][C][C][C][C][C][C][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch2]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]", "[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[Li][C][C][C][C]", "[Pd]", "[C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]", "[C][C][C][C][C][C][C][C][C][C][C][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][Branch1]" ], "smiles": [ "CCCCCCCCCCC1(CCCCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21", "Cc1ccccc1", "Cc1ccccc1P(c1ccccc1C)c1ccccc1C", "O=C(C=Cc1ccccc1)C=Cc1ccccc1", "O=C(C=Cc1ccccc1)C=Cc1ccccc1", "[Li]CCCC", "[Pd]", "c1ccc(Nc2ccccc2)cc1", "CCCCCCCCCCC1(CCCCCCCCCC)c2cc(Br)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "894", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][Cl]", "[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][S]", "[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][O][C][=N][Ring2][Ring1][#Branch1][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring2][#Branch1]" ], "smiles": [ "COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Cl)ncc1Cl", "COc1cc2c(cc1N)CCN(CCS(C)(=O)=O)CC2", "COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCN(C)CC4)cc3OC)n1)CCN(CCS(C)(=O)=O)CC2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "808", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]", "[C][C][O]", "[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]", "[C][N][C]", "[Cl]", "[Cl][C][Cl]", "[O][=C][Branch1][C][O][C][C][=C][C][=N][C][NH1][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=N][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1]", "[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=N][C][NH1][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=N][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1]" ], "smiles": [ "CCN=C=NCCCN(C)C", "CCO", "CN(C)c1ccncc1", "CNC", "Cl", "ClCCl", "O=C(O)Cc1ccnc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc12", "CN(C)C(=O)Cc1ccnc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc12" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "146", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][N][Branch1][Ring1][C][O][C][O][C][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F]", "[C][C][O][C][Branch1][C][C][=O]", "[Cl]", "[O][=C][Branch1][C][Cl][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch1][C][O-1][O]", "[Na+1]", "[C][C][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F]" ], "smiles": [ "CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F", "CCOC(C)=O", "Cl", "O=C(Cl)OCc1ccccc1", "O=C([O-])O", "[Na+]", "CCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)OCc2ccccc2)cc1C(F)(F)F" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "479", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]", "[N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]", "[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S]" ], "smiles": [ "COC(=O)C=Cc1ccc(C=O)cc1", "NCCc1ccccn1", "COC(=O)C=Cc1ccc(CNCCc2ccccn2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "468", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1]", "[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]", "[Cl][C][Cl]", "[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C]" ], "smiles": [ "CC(=O)OC(C)=O", "CC(C)(C)OC(=O)NCC1CC1c1cccc(N)c1", "CN(C)c1ccncc1", "ClCCl", "CC(=O)Nc1cccc(C2CC2CNC(=O)OC(C)(C)C)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "6", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S]", "[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]", "[C][N][Branch1][C][C][C][=O]", "[N]", "[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S]" ], "smiles": [ "CC(C)(C)OC(=O)N(CCC(=O)O)C1CCN(C(=O)OCc2ccccc2)CC1", "CCN=C=NCCCN(C)C", "CN(C)C=O", "N", "On1nnc2ccccc21", "CC(C)(C)OC(=O)N(CCC(N)=O)C1CCN(C(=O)OCc2ccccc2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "313", "role": "assistant" } ]

{ "selfies": [ "[C][C][#N]", "[C][C][O][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][=N][O][C][C]", "[Cl]", "[N][#C][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=O][C][Ring1][#Branch2][=C][Ring1][=C]" ], "smiles": [ "CC#N", "CCOC(Cn1c(=O)ccc2ccc(C#N)cc21)OCC", "Cl", "N#Cc1ccc2ccc(=O)n(CC=O)c2c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "409", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][=C][C][Branch2][Ring2][O][C][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][C][Ring2][Ring1][C][C][=Branch1][C][=O][O][=C][C][Branch1][C][C][=C][Ring2][Ring1][P][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[C][O]", "[H][H]", "[Pd]", "[C][C][C][=C][C][Branch2][Ring2][O][C][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][C][Ring2][Ring1][C][C][=Branch1][C][=O][O][=C][C][Branch1][C][C][=C][Ring2][Ring1][P][O]" ], "smiles": [ "CCc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1OCc1ccccc1", "CO", "[H][H]", "[Pd]", "CCc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "23", "role": "assistant" } ]

{ "selfies": [ "[Br][B][Branch1][C][Br][Br]", "[C][O]", "[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][N][N][C][Branch1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N]", "[Cl][C][Cl]", "[C][C][C][C][C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#Branch2]" ], "smiles": [ "BrB(Br)Br", "CO", "COc1ccc2c(c1)CC(N1C(C)CCC1C)C2", "ClCCl", "CC1CCC(C)N1C1Cc2ccc(O)cc2C1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "48", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]", "[Cl][C][Cl]", "[N][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O]", "[O][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][#C]" ], "smiles": [ "CC(C)(C)OC(=O)CC(CCCC1CCCCC1)C(=O)O", "ClCCl", "N=C(CS(=O)(=O)c1ccccc1)NO", "O=C(n1ccnc1)n1ccnc1", "CC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(CS(=O)(=O)c2ccccc2)no1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "924", "role": "assistant" } ]

{ "selfies": [ "[C][=C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O]", "[O][=S][Branch1][C][Cl][Cl]", "[C][=C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Cl]" ], "smiles": [ "C=CCCOc1ccc(F)cc1CO", "O=S(Cl)Cl", "C=CCCOc1ccc(F)cc1CCl" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "81", "role": "assistant" } ]

{ "selfies": [ "[C][C][O]", "[C][C][O][C][Branch1][C][C][=O]", "[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1]", "[Pd]", "[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1]" ], "smiles": [ "CCO", "CCOC(C)=O", "O=[N+]([O-])c1cccc2c1cnn2Cc1ccncc1", "[Pd]", "Nc1cccc2c1cnn2Cc1ccncc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "1", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]", "[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]", "[C][N][C][C][C][N][C][C][Ring1][#Branch1]", "[Cl]", "[Cl][C][Cl]", "[O][=C][Branch1][C][O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][Ring2][Ring1][=Branch1]", "[O-1][N+1][=C][C][=C][C][=C][Ring1][=Branch1][O]", "[C][N][C][C][C][N][Branch2][Ring2][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][S]" ], "smiles": [ "CCN(C(C)C)C(C)C", "CCN=C=NCCCN(C)C", "CN1CCCNCC1", "Cl", "ClCCl", "O=C(O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21", "[O-][n+]1ccccc1O", "CN1CCCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "146", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=N][Ring1][O]", "[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][O][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][O][Cl][C][=C][Ring2][Ring2][N]", "[C][O][C][=N][C][=C][Branch2][Ring1][O][O][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Ring1][=N][Cl][C][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1]", "[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][O][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][O][Cl][C][=N][Ring2][Ring2][N]" ], "smiles": [ "COC(=O)Nc1ccc(CCC(=O)O)cn1", "COCCNC(=O)c1ccc(CCC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(OC)n4Cc3ccccn3)c2Cl)cc1", "COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CN)c3Cl)cccc2n1Cc1ccccn1", "COC(=O)Nc1ccc(CCC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(OC)n4Cc3ccccn3)c2Cl)cn1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "133", "role": "assistant" } ]

{ "selfies": [ "[C][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1]", "[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N]", "[C][N][C][C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N][C][C][Ring2][Ring2][Branch1]" ], "smiles": [ "CN1CCC(N)CC1", "O=C(O)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1", "CN1CCC(NC(=O)c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cc2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "334", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][C][Branch1][C][N][=C][N][Branch1][Branch1][C][Ring1][S][=O][C][C][O][Ring1][#Branch1]", "[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][C][C][C][O][C][Ring1][Ring2]", "[C][=C][C][=N][C][=C][Ring1][=Branch1]", "[C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][O][C][Ring1][Ring2][=C][N][Branch1][=Branch1][C][Ring2][Ring1][=Branch2][=O][C][C][O][Ring1][#Branch1]" ], "smiles": [ "Cc1c(Nc2ccc(I)cc2F)c(N)c2n(c1=O)CCO2", "O=S(=O)(Cl)CCC1COC1", "c1ccncc1", "Cc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)CCC2COC2)c2n(c1=O)CCO2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "812", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C]", "[Cl]", "[BH4-1]", "[Li+1]", "[C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][C][O]" ], "smiles": [ "C1CCOC1", "COC(=O)Cc1cccc(Br)c1OC", "Cl", "[BH4-]", "[Li+]", "COc1c(Br)cccc1CCO" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "343", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]", "[C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1]", "[F-1]", "[C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][=N][Ring1][=C]" ], "smiles": [ "CCCC[N+](CCCC)(CCCC)CCCC", "Cc1ccc(-c2ccccc2)c(CO[Si](C)(C)C(C)(C)C)n1", "[F-]", "Cc1ccc(-c2ccccc2)c(CO)n1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "708", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][O][C][C][O][N][C][=Branch1][C][=N][N][=C][C][=C][Ring1][=C][Ring1][P]", "[C][O]", "[Cl]", "[O]", "[Li+1]", "[OH1-1]", "[N][=C][Branch1][C][N][N][O][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][N][Ring1][Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2]" ], "smiles": [ "CCOC(=O)CC(c1ccccc1)n1ccc2cc(OCCONC(=N)N)ccc21", "CO", "Cl", "O", "[Li+]", "[OH-]", "N=C(N)NOCCOc1ccc2c(ccn2C(CC(=O)O)c2ccccc2)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "7", "role": "assistant" } ]

{ "selfies": [ "[Br][B][Branch1][C][Br][Br]", "[C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Ring1][O][C][C][O][Ring1][=Branch1]", "[Cl][C][Cl]", "[O][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][O][C][C][O][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]" ], "smiles": [ "BrB(Br)Br", "COc1cc(C(=O)CC(=O)c2ccccc2)c(OC)c2c1OCCO2", "ClCCl", "O=C(CC(=O)c1cc(O)c2c(c1O)OCCO2)c1ccccc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "20", "role": "assistant" } ]

{ "selfies": [ "[Cl][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch2][O][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]", "[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Cl]", "[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][C][C][C][Branch2][Ring1][Branch2][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1]" ], "smiles": [ "Clc1ccc(C(OC2CCNCC2)c2ccccc2)cc1", "O=[N+]([O-])c1ccccc1OCCCCl", "O=[N+]([O-])c1ccccc1OCCCN1CCC(OC(c2ccccc2)c2ccc(Cl)cc2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "138", "role": "assistant" } ]

{ "selfies": [ "[C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][C][C][=Branch1][C][=O][O]", "[Cl]", "[Cl][C][C][Cl]", "[Cl][C][Cl]", "[O][=C][O][C][C][=C][C][Branch1][O][C][C][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring1][P]", "[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]", "[C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=O][C][C][Ring2][Ring1][C]" ], "smiles": [ "C=Cc1cc(-n2cnnn2)ccc1CC(=O)O", "Cl", "ClCCCl", "ClCCl", "O=C1OCc2cc(CCN3CCNCC3)ccc21", "On1nnc2ccccc21", "C=Cc1cc(-n2cnnn2)ccc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "146", "role": "assistant" } ]

{ "selfies": [ "[Br][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N]", "[C][C][C][O][C][Ring1][Branch1]", "[C][C][Branch1][C][C][O][B][Branch1][#Branch1][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[Li][C][C][C][C]", "[O][B][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N]" ], "smiles": [ "Brc1cccc(N2CCOCC2)c1", "C1CCOC1", "CC(C)OB(OC(C)C)OC(C)C", "Cc1ccccc1", "[Li]CCCC", "OB(O)c1cccc(N2CCOCC2)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "832", "role": "assistant" } ]

{ "selfies": [ "[C][O]", "[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=S][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2]", "[Na+1]", "[OH1-1]", "[O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=S][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2]" ], "smiles": [ "CO", "COC(=O)c1ccc2c(=O)n(-c3ncc(Cl)cc3Cl)c(=S)[nH]c2c1", "[Na+]", "[OH-]", "O=C(O)c1ccc2c(=O)n(-c3ncc(Cl)cc3Cl)c(=S)[nH]c2c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "247", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]", "[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]", "[Cl][C][C][Cl]", "[Cl][C][Cl]", "[C][=C][C][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]" ], "smiles": [ "CC(C)(C)OC(=O)N1CCCCC1C(=O)O", "CN(C)c1ccncc1", "ClCCCl", "ClCCl", "c1ccc(CN2CCNCC2)cc1", "CC(C)(C)OC(=O)N1CCCCC1C(=O)N1CCN(Cc2ccccc2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "685", "role": "assistant" } ]

{ "selfies": [ "[C][=C][Branch1][C][C][C][=Branch1][C][=O][Cl]", "[C][=C][C][=Branch1][C][=O][Cl]", "[C][C][Branch1][Ring1][C][O][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]", "[O][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]", "[Li][C]", "[Li][C][C][C][C]", "[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]" ], "smiles": [ "C=C(C)C(=O)Cl", "C=CC(=O)Cl", "CC(CO)CC(O)(C(F)(F)F)C(F)(F)F", "OCCCC(O)(C(F)(F)F)C(F)(F)F", "[Li]C", "[Li]CCCC", "C=CC(=O)OCC(C)CC(O)(C(F)(F)F)C(F)(F)F" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "320", "role": "assistant" } ]

{ "selfies": [ "[C][N][Branch1][C][C][C][=O]", "[Cl][C][Cl]", "[N][C][=Branch1][C][=O][C][=C][Branch1][C][N][S][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1]", "[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][C][=C][C][=C][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1]", "[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]", "[N][C][=Branch1][C][=O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#C][C][C][C][C][Ring1][=Branch1]" ], "smiles": [ "CN(C)C=O", "ClCCl", "NC(=O)c1c(N)sc2c1CCCC2", "O=C(O)Cc1ccccc1", "Oc1cccc2[nH]nnc12", "On1nnc2ccccc21", "NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "882", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]", "[C][C][O][C][Branch1][C][C][=O]", "[C][N][Branch1][C][C][C][=O]", "[C][O][C][=C][C][=C][C][Branch1][Ring1][C][Cl][=C][Ring1][Branch2]", "[O][=C][Branch1][C][O-1][O-1]", "[O][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]", "[I-1]", "[Li+1]", "[Li+1]", "[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][=Branch2][Br][=C][Ring2][Ring1][C]" ], "smiles": [ "CCCC[N+](CCCC)(CCCC)CCCC", "CCOC(C)=O", "CN(C)C=O", "COc1cccc(CCl)c1", "O=C([O-])[O-]", "O=Cc1cc(O)c(O)c(Br)c1", "[I-]", "[Li+]", "[Li+]", "COc1cccc(COc2c(O)cc(C=O)cc2Br)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "49", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][=O][NH1][Ring1][Branch2]", "[O][=C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2]", "[C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O][NH1][Ring2][Ring1][C]" ], "smiles": [ "CCN(CC)CCCNC(=O)c1cc(C)c(C=O)[nH]1", "O=C1Cc2cc(Br)ccc2N1", "CCN(CC)CCCNC(=O)c1cc(C)c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "440", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][C][O][Ring1][=Branch1]", "[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]", "[C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][S][Ring2][Ring1][Branch1]", "[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][Ring1][O]", "[O]", "[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch1][C][O-1][O-1]", "[Na+1]", "[Na+1]", "[Pd]", "[Pd]", "[C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch2][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][O][Ring1][#C][C][=C][Ring2][Ring2][=Branch2][Ring2][Ring1][=C]" ], "smiles": [ "C1COCCO1", "CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1", "CNC(=O)c1c(-c2ccnc(OC)c2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12", "Fc1cccc2c1cc1n2COc2ccc(Cl)nc2-1", "O", "O=C(C=Cc1ccccc1)C=Cc1ccccc1", "O=C(C=Cc1ccccc1)C=Cc1ccccc1", "O=C(C=Cc1ccccc1)C=Cc1ccccc1", "O=C([O-])[O-]", "[Na+]", "[Na+]", "[Pd]", "[Pd]", "CNC(=O)c1c(-c2ccnc(OC)c2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "955", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][O]", "[C][C][O]", "[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][Ring1][=Branch2]", "[O][=C][Branch1][C][O-1][O]", "[Fe]", "[Na+1]", "[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][S][Ring1][#Branch1]" ], "smiles": [ "CC(=O)O", "CCO", "COC(=O)c1cc(-c2ccco2)nc2ccc([N+](=O)[O-])cc12", "O=C([O-])O", "[Fe]", "[Na+]", "COC(=O)c1cc(-c2ccco2)nc2ccc(N)cc12" ] }

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

{ "selfies": [ "[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C]", "[C][C][O][C][Branch1][C][C][=O]", "[Pd]", "[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][S]" ], "smiles": [ "CCN(CC)C(=O)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1", "CCOC(C)=O", "[Pd]", "CCN(CC)C(=O)c1ccc(NCCc2ccccc2)c(N)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "489", "role": "assistant" } ]

{ "selfies": [ "[C][#C][C][Branch1][C][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O]", "[C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][=C][N][=C][C][=C][Ring1][S][Ring1][=Branch1]", "[C][O][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][#C][C][Branch1][C][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][Ring1][S][C][=C][N][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1]" ], "smiles": [ "C#CC1(O)CCN(C)C1=O", "COC(=O)c1nn(-c2cccc(I)c2)c2cnccc12", "COC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2cnccc12" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "664", "role": "assistant" } ]

{ "selfies": [ "[C][C][O]", "[Cl]", "[O][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][Cl]", "[BH4-1]", "[Na+1]", "[O][C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][Cl]" ], "smiles": [ "CCO", "Cl", "O=Cc1c(Cl)c(F)nc(F)c1Cl", "[BH4-]", "[Na+]", "OCc1c(Cl)c(F)nc(F)c1Cl" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "356", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][Branch1][C][C][=O]", "[C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch2]", "[Pd]", "[C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=N][N][C][=C][Ring2][Ring1][Branch2]" ], "smiles": [ "CCOC(C)=O", "CCOc1ccc(CC(=O)Nc2cc(C(=O)N(CC)CC)ccc2[N+](=O)[O-])cc1", "[Pd]", "CCOc1ccc(CC(=O)Nc2cc(C(=O)N(CC)CC)ccc2N)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "28", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][Branch1][C][C][C][Cl][C][=C][Ring1][O][Ring1][P]", "[O][=C][Branch1][C][O-1][O-1]", "[Na+1]", "[Na+1]", "[C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][O][C][Ring1][O][=C][Ring1][#C]", "[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][O][C][C][C][N][C][C][N][Branch1][=C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][#C]" ], "smiles": [ "CC1(C)CC(=O)Nc2cc(Cl)c(CCCCl)cc21", "O=C([O-])[O-]", "[Na+]", "[Na+]", "c1ccc2c(N3CCNCC3)noc2c1", "CC1(C)CC(=O)Nc2cc(Cl)c(CCCN3CCN(c4noc5ccccc45)CC3)cc21" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "138", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][O]", "[C][I]", "[H-1]", "[Na+1]", "[C][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]" ], "smiles": [ "C1CCOC1", "CC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)O", "CI", "[H-]", "[Na+]", "COC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "140", "role": "assistant" } ]

{ "selfies": [ "[Br][Br]", "[C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]", "[C][C][Branch1][C][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Br]" ], "smiles": [ "BrBr", "CC(=O)C(C)(C)CSc1ccc(Cl)cc1", "CC(C)(CSc1ccc(Cl)cc1)C(=O)CBr" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "173", "role": "assistant" } ]

{ "selfies": [ "[C][C][O]", "[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C]", "[O][=Pt]", "[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][P][C]" ], "smiles": [ "CCO", "Cc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1C", "O=[Pt]", "Cc1ccc(NC(=O)c2ccc(N)c(N)c2)cc1C" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "489", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][Branch1][Ring1][C][C][C][C]", "[Cl][C][Cl]", "[N][C][C][C][C][C][Branch2][Branch1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][C][Ring2][Ring2][Ring1]", "[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch2][=Branch1][Ring2][N][C][C][C][C][C][Branch2][Branch1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][C][Ring2][Ring2][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]" ], "smiles": [ "CCN(CC)CC", "ClCCl", "NCC1CCC(CN(Cc2ccccc2)S(=O)(=O)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1", "O=C(Cl)c1ccccc1", "O=C(NCC1CCC(CN(Cc2ccccc2)S(=O)(=O)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)c1ccccc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "271", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][N][Branch1][Ring1][C][C][C][C]", "[Cl]", "[Cl][C][C][Cl]", "[O][=C][Branch1][C][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]", "[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]", "[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]", "[O][=C][Branch2][Ring1][O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]" ], "smiles": [ "C1CCOC1", "CCN(CC)CC", "Cl", "ClCCCl", "O=C(O)C1CN2CCC1CC2", "OC(c1ccccc1)c1ccc(F)c(F)c1", "On1nnc2ccccc21", "O=C(OC(c1ccccc1)c1ccc(F)c(F)c1)C1CN2CCC1CC2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "17", "role": "assistant" } ]

{ "selfies": [ "[C][O]", "[C][O][C][=Branch1][C][=O][C][C][C][N+1][=Branch1][C][=O][O-1]", "[N]", "[N][C][=Branch1][C][=O][C][C][C][N+1][=Branch1][C][=O][O-1]" ], "smiles": [ "CO", "COC(=O)CCC[N+](=O)[O-]", "N", "NC(=O)CCC[N+](=O)[O-]" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "432", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C][C][C][N][C][C][Ring1][=Branch1]", "[C][O]", "[C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=O][C][Ring1][#Branch2][=C][Ring1][=C]", "[Cl][C][Branch1][C][Cl][Cl]", "[Na+1]", "[C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring2][P][C][C][N][C][C][C][Branch2][Ring2][Ring1][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch2][C][Ring2][Ring2][C][=C][Ring2][Ring2][=Branch1]" ], "smiles": [ "CC(=O)O[BH-](OC(C)=O)OC(C)=O", "CC(C)(C)OC(=O)N(Cc1cc2c(cn1)OCCO2)C1CCNCC1", "CO", "COc1ccc2ccc(=O)n(CC=O)c2c1", "ClC(Cl)Cl", "[Na+]", "COc1ccc2ccc(=O)n(CCN3CCC(N(Cc4cc5c(cn4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "484", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][Branch1][Ring1][C][C][C][C]", "[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]", "[Cl][C][Cl]", "[O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1]", "[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][C][Ring2][Ring1][=Branch2]" ], "smiles": [ "CCN(CC)CC", "CS(=O)(=O)Cl", "ClCCl", "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC(CO)C1", "CS(=O)(=O)OCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "0", "role": "assistant" } ]

{ "selfies": [ "[C][C][#N]", "[C][C][N][Branch1][Ring1][C][C][C][C]", "[C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Ring2][Ring1][=Branch1]", "[C][O][C][Branch1][C][C][Branch1][C][C][C]", "[O]", "[Br-1]", "[Li+1]", "[C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O]" ], "smiles": [ "CC#N", "CCN(CC)CC", "COC(=O)C1CCN(C(=O)OC)C(Cc2ccc(OC(F)(F)F)cc2)C1", "COC(C)(C)C", "O", "[Br-]", "[Li+]", "COC(=O)N1CCC(C(=O)O)CC1Cc1ccc(OC(F)(F)F)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "88", "role": "assistant" } ]

{ "selfies": [ "[C][O]", "[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S]", "[H][H]", "[Pd]", "[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][N][C][C][C][Ring1][=Branch2]" ], "smiles": [ "CO", "COc1ccc2c(c1)CC(NCc1ccccc1)CCC2", "[H][H]", "[Pd]", "COc1ccc2c(c1)CC(N)CCC2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "561", "role": "assistant" } ]

{ "selfies": [ "[C]", "[C][C][O][C][C][O][Ring1][=Branch1]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]", "[N]", "[N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]", "[O]", "[Na+1]", "[OH1-1]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]" ], "smiles": [ "C", "C1COCCO1", "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C", "N", "NCc1ccc(O)c(C(=O)O)c1", "O", "[Na+]", "[OH-]", "CC(C)(C)OC(=O)NCc1ccc(O)c(C(=O)O)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "686", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][P][Branch1][C][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1]", "[C][C][O]", "[Pd]", "[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][P][Branch1][C][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][N]" ], "smiles": [ "CC(C)S(=O)(=O)c1cc(P(C)(C)=O)ccc1[N+](=O)[O-]", "CCO", "[Pd]", "CC(C)S(=O)(=O)c1cc(P(C)(C)=O)ccc1N" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\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][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][N]", "[C][C][O]", "[Cl]", "[O][=C][C][C][C][N][Ring1][Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1]" ], "smiles": [ "CC(C)(C)[Si](C)(C)OC1CCC(N2CCCC2=O)CC1", "CCO", "Cl", "O=C1CCCN1C1CCC(O)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "708", "role": "assistant" } ]

{ "selfies": [ "[C][#C][Si][Branch1][C][C][Branch1][C][C][C]", "[O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][Branch1][C][F][F]", "[C][Si][Branch1][C][C][Branch1][C][C][C][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C]" ], "smiles": [ "C#C[Si](C)(C)C", "O=C(Nc1cc(Br)ccc1F)C(F)(F)F", "C[Si](C)(C)C#Cc1ccc(F)c(NC(=O)C(F)(F)F)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "671", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][S][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][#C]", "[Al+3]", "[H-1]", "[H-1]", "[H-1]", "[H-1]", "[Li+1]", "[C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][Branch1][C][C][C][O][C][=C][Ring1][#Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][C]" ], "smiles": [ "C1CCOC1", "CCOC(=O)CCc1ccc(CN2CC(C)OC(C)C2)cc1", "[Al+3]", "[H-]", "[H-]", "[H-]", "[H-]", "[Li+]", "CC1CN(Cc2ccc(CCCO)cc2)CC(C)O1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "225", "role": "assistant" } ]

{ "selfies": [ "[C][C][O]", "[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][Ring1][C][Br][=C][Ring1][O][Br]", "[O]", "[C-1][#N]", "[K+1]", "[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][N][Br]" ], "smiles": [ "CCO", "Cc1cc([N+](=O)[O-])cc(CBr)c1Br", "O", "[C-]#N", "[K+]", "Cc1cc([N+](=O)[O-])cc(CC#N)c1Br" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "39", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C]", "[Cl][C][Cl]", "[O]", "[Al+3]", "[Cl-1]", "[Cl-1]", "[Cl-1]", "[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Ring1][=C]" ], "smiles": [ "COc1cc(Br)cc2c1C(=O)CCC2(C)C", "ClCCl", "O", "[Al+3]", "[Cl-]", "[Cl-]", "[Cl-]", "CC1(C)CCC(=O)c2c(O)cc(Br)cc21" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "48", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring1][P]", "[C][C][O][C][Branch1][C][C][=O]", "[C][C][O][C][C]", "[Cl]", "[C][=C][C][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P]" ], "smiles": [ "CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1", "CCOC(C)=O", "CCOCC", "Cl", "c1ccc(-c2csc(N3CCNCC3)n2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "575", "role": "assistant" } ]

{ "selfies": [ "[Br][B][Branch1][C][Br][Br]", "[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][=N][S][C][Ring1][S][=C][Ring2][Ring1][Ring2]", "[Cl][C][C][Cl]", "[Cl][C][Cl]", "[O][=C][Branch1][P][C][=N][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1]" ], "smiles": [ "BrB(Br)Br", "COc1ccc2c(C(=O)N3CCN4CCC3CC4)nsc2c1", "ClCCCl", "ClCCl", "O=C(c1nsc2cc(O)ccc12)N1CCN2CCC1CC2" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "48", "role": "assistant" } ]

{ "selfies": [ "[Br][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]", "[C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]" ], "smiles": [ "Brc1ccccc1", "NC1CCN(Cc2ccccc2)C1", "c1ccc(CN2CCC(Nc3ccccc3)C2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "519", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=Branch1][C][=O][C][Branch1][C][F][C][C][N][C][C][Ring1][#Branch1]", "[C][N][Branch1][C][C][C][=O]", "[Cl]", "[Cl][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1]", "[O][=C][Branch1][C][O-1][O-1]", "[Cs+1]", "[Cs+1]", "[C][C][O][C][=Branch1][C][=O][C][Branch1][C][F][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][Ring1][=C]" ], "smiles": [ "CCOC(=O)C1(F)CCNCC1", "CN(C)C=O", "Cl", "Clc1ncc(Br)cn1", "O=C([O-])[O-]", "[Cs+]", "[Cs+]", "CCOC(=O)C1(F)CCN(c2ncc(Br)cn2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "36", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]", "[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Br]", "[Cl][C][Cl]", "[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2]" ], "smiles": [ "CC(=O)OC(C)=O", "Cc1ccc(N)cc1Br", "ClCCl", "CC(=O)Nc1ccc(C)c(Br)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "6", "role": "assistant" } ]

{ "selfies": [ "[C][C][#N]", "[C][I]", "[N][#C][C][=C][N][=C][C][=C][Branch1][=Branch2][O][C][C][C][O][C][Ring1][Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][C][N][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C]", "[O][=C][Branch1][C][O-1][O-1]", "[K+1]", "[K+1]", "[C][N][C][C][C][=Branch2][Branch1][=C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][C][Branch1][Ring1][C][#N][=C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring2][N]" ], "smiles": [ "CC#N", "CI", "N#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ccc(OCc2ccccn2)c(Cl)c1", "O=C([O-])[O-]", "[K+]", "[K+]", "CN1CCC(=CC(=O)Nc2cc3c(Nc4ccc(OCc5ccccn5)c(Cl)c4)c(C#N)cnc3cc2OC2CCOC2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "483", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]", "[C][C][O][C][Branch1][C][C][=O]", "[C][N][Branch1][C][C][C][=O]", "[C][N][C][C][O][C][C][Ring1][=Branch1]", "[Cl]", "[N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]", "[O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O]", "[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]", "[O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]" ], "smiles": [ "CCN=C=NCCCN(C)C", "CCOC(C)=O", "CN(C)C=O", "CN1CCOCC1", "Cl", "Nc1ccc(Cl)c(C(F)(F)F)c1", "O=C(O)COc1cccc(-n2cnnn2)c1", "On1nnc2ccccc21", "O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1" ] }

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

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][Branch1][C][C][C]", "[C][C][Branch1][C][C][C][C][=Branch1][C][=O][Cl]", "[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]", "[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][Branch1][C][C][C]" ], "smiles": [ "C1CCOC1", "CC(=O)N1c2ccc(N)cc2C(C)(c2ccccc2)CC1(C)C", "CC(C)CC(=O)Cl", "CCN(C(C)C)C(C)C", "CC(=O)N1c2ccc(NC(=O)CC(C)C)cc2C(C)(c2ccccc2)CC1(C)C" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "9", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][P][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][Ring2][C][C][C][O][P][=Branch1][C][=O][Branch1][Ring2][C][C][C][O][Ring1][#C]", "[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]", "[C][C][O][C][Branch1][C][C][=O]", "[C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][N][C][Branch1][C][C][C][=C][C][=C][Ring1][S][N][Branch1][Ring1][C][C][C][Ring2][Ring1][#Branch1][=O]", "[N][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Cl]", "[O]", "[Cl-1]", "[Na+1]", "[C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][N][Branch1][Ring1][C][C][C][Ring2][Ring2][C][=O]" ], "smiles": [ "CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1", "CCN(C(C)C)C(C)C", "CCOC(C)=O", "CCn1c(=O)c2cc(NC(=O)CC(CN)C(C)C)ccc2n(CC)c1=O", "N#Cc1ccc(C(=O)O)cc1Cl", "O", "[Cl-]", "[Na+]", "CCn1c(=O)c2cc(NC(=O)CC(CNC(=O)c3ccc(C#N)c(Cl)c3)C(C)C)ccc2n(CC)c1=O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "334", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][Branch1][Ring1][C][C][C][C]", "[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]", "[C][N][Branch1][C][C][C][=O]", "[C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2]", "[Cl]", "[N][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=C][C][=N][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][N][Ring1][O][N][=Ring1][#C][=C][Ring2][Ring1][=Branch1]", "[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]", "[C][C][=C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=C][C][=N][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][N][Ring1][O][N][=Ring1][#C][=C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C]" ], "smiles": [ "CCN(CC)CC", "CCN=C=NCCCN(C)C", "CN(C)C=O", "Cc1cccc(C(=O)O)n1", "Cl", "Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1", "On1nnc2ccccc21", "Cc1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "548", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][O][C][=Branch1][C][=O][Cl]", "[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]", "[C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][Branch1][#C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][C][C][N][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1]", "[C][N][Branch1][C][C][C][=O]", "[C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][#C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][C][C][N][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N]" ], "smiles": [ "CC(C)OC(=O)Cl", "CCN(C(C)C)C(C)C", "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1", "CN(C)C=O", "Cc1ccccc1", "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC(C)C)C3)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "219", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2]", "[C][O]", "[H][H]", "[Pd]", "[C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1]" ], "smiles": [ "CC(C)(C)n1cc([N+](=O)[O-])cn1", "CO", "[H][H]", "[Pd]", "CC(C)(C)n1cc(N)cn1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "628", "role": "assistant" } ]

{ "selfies": [ "[C][C][O]", "[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C]", "[Na+1]", "[OH1-1]", "[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring1][P][O][C]" ], "smiles": [ "CCO", "COC(=O)c1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1", "[Na+]", "[OH-]", "COc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1OC" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "247", "role": "assistant" } ]

{ "selfies": [ "[C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "[C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][C][Ring2][Ring1][Ring1]", "[C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][Branch1]" ], "smiles": [ "CN1CCCC1C(=O)O", "c1cc2c(cc1OCCCN1CCCCC1)CCNCC2", "CN1CCCC1C(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "685", "role": "assistant" } ]

{ "selfies": [ "[C][C][O]", "[C][O]", "[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][=C][N][C][C][C][N][Branch2][Ring1][C][C][C][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][C][Ring1][P][=C][Ring2][Ring1][O]", "[N][N]", "[O]", "[Ni]", "[C][C][=C][C][=C][Branch1][C][N][C][Branch2][Ring1][=C][N][C][C][C][N][Branch2][Ring1][C][C][C][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][C][Ring1][P][=C][Ring2][Ring1][=Branch2]" ], "smiles": [ "CCO", "CO", "Cc1ccc([N+](=O)[O-])c(NC2CCN(C3CCC(OCC4CC4)CC3)CC2)c1", "NN", "O", "[Ni]", "Cc1ccc(N)c(NC2CCN(C3CCC(OCC4CC4)CC3)CC2)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "1", "role": "assistant" } ]

{ "selfies": [ "[C][C][#N]", "[C][C][N][Branch1][Ring1][C][C][C][C]", "[Cl][C][Cl]", "[N][C][C][Branch1][C][O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]", "[O][=C][Branch1][C][Cl][C][Cl]", "[O][=C][Branch1][Ring1][C][Cl][N][C][C][Branch1][C][O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]" ], "smiles": [ "CC#N", "CCN(CC)CC", "ClCCl", "NCC(O)Cc1cc(Cl)cc(Cl)c1", "O=C(Cl)CCl", "O=C(CCl)NCC(O)Cc1cc(Cl)cc(Cl)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction by recognizing the specific type of bond formation or cleavage occurring during the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "45", "role": "assistant" } ]

{ "selfies": [ "[C][N][Branch1][C][C][C][=O]", "[Cl][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2]", "[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2]", "[H-1]", "[Na+1]", "[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring1][P]" ], "smiles": [ "CN(C)C=O", "Clc1ccc2cc[nH]c2c1", "FC(F)(F)c1ccc(CBr)cc1", "[H-]", "[Na+]", "FC(F)(F)c1ccc(Cn2ccc3ccc(Cl)cc32)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the presence of specific catalysts or reagents, assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "528", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][P][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][Ring2][C][C][C][O][P][=Branch1][C][=O][Branch1][Ring2][C][C][C][O][Ring1][#C]", "[C][C][N][Branch1][Ring1][C][C][C][C]", "[C][C][O][C][Branch1][C][C][=O]", "[C][C][C][=N][N][=C][C][=C][C][Branch1][C][N][=C][N][Ring1][#Branch2][Ring1][#Branch1]", "[C][N][Branch1][C][C][C][=O]", "[C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=C][Branch1][Ring1][O][C][C][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][=C][C][Ring1][P][=O]", "[O]", "[C][C][C][=N][N][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][O][C][N][C][=C][Branch1][Ring1][O][C][C][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][=C][C][Ring1][P][=O][=C][N][Ring2][Ring2][Ring1][Ring2][Ring1][S]" ], "smiles": [ "CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1", "CCN(CC)CC", "CCOC(C)=O", "CCc1nnc2ccc(N)cn12", "CN(C)C=O", "COCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O", "O", "CCc1nnc2ccc(NC(=O)C(CCOC)n3cc(OC)c(-c4cc(Cl)ccc4C#N)cc3=O)cn12" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the stereochemical changes in the reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "724", "role": "assistant" } ]

{ "selfies": [ "[C][C][#N]", "[N][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=N][C][Ring1][#Branch1][=N][Ring1][O]", "[O]", "[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]", "[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=N][C][Ring1][#Branch1][=N][Ring1][O]" ], "smiles": [ "CC#N", "Nc1ccc2ccc(Cl)nc2n1", "O", "O=C(O)Cc1ccccc1", "O=C(Cc1ccccc1)Nc1ccc2ccc(Cl)nc2n1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the main reaction type (e.g., substitution, addition, elimination) and use it to classify the reaction into a specific template class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "368", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1]", "[N][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1]", "[O][=C][Branch1][#Branch2][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl]", "[C][C][Branch1][C][C][N][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][#C]" ], "smiles": [ "CC(C)N1CCC(N)CC1", "Nc1ccc2nc(NC3CCc4cc(F)ccc43)ccc2c1", "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl", "CC(C)N1CCC(NC(=O)Nc2ccc3nc(NC4CCc5cc(F)ccc54)ccc3c2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the type of heteroatoms involved in the reaction, predict the most likely reaction class from the predefined set.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "914", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][N][=Ring1][Branch2]", "[C][C][=C][Branch1][S][C][C][=C][N][Branch1][#Branch1][C][Branch1][C][C][C][N][N][=Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][P][Cl]", "[C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=N][Ring1][#C][NH1][N][=Ring2][Ring1][#Branch2]" ], "smiles": [ "CC(=O)c1cc(C(=O)O)[nH]n1", "Cc1c(-c2ccn(C(C)CN)n2)ccc(C#N)c1Cl", "CC(=O)c1cc(C(=O)NCC(C)n2ccc(-c3ccc(C#N)c(Cl)c3C)n2)[nH]n1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given a chemical reaction, classify it into one of the predefined reaction classes from the USPTO 1K TPL dataset.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "816", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]", "[C][N][Branch1][C][C][C][Branch1][#C][O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N+1][Branch1][C][C][C]", "[C][N][Branch1][C][C][C][=O]", "[C][C][=C][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][Branch2]", "[F][B-1][Branch1][C][F][Branch1][C][F][F]", "[C][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch2]" ], "smiles": [ "C1CCOC1", "CC1(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1Cl", "CN(C)C(On1nnc2ccccc21)=[N+](C)C", "CN(C)C=O", "Cc1ccc(CN)cc1", "F[B-](F)(F)F", "Cc1ccc(CNC(=O)C2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reactants and products, predict the most likely reaction class that describes the transformation.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "797", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][O]", "[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][Ring2][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][O][C][C][=C][Ring2][Ring2][Branch1][O][C]", "[Cl]", "[O]", "[Na+1]", "[OH1-1]", "[C][O][C][=C][C][Branch2][Branch1][Ring2][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][O][C][=C][C][=C][Ring2][Ring2][Branch1][C][=Branch1][C][=O][O]" ], "smiles": [ "C1CCOC1", "CO", "COC(=O)c1ccc(CN(C)c2ccc(OCc3c(C4CC4)cnn3-c3ccccc3OC(F)(F)F)cc2C)cc1OC", "Cl", "O", "[Na+]", "[OH-]", "COc1cc(CN(C)c2ccc(OCc3c(C4CC4)cnn3-c3ccccc3OC(F)(F)F)cc2C)ccc1C(=O)O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the structural changes between the reactants and products, and assign the reaction to the appropriate class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "247", "role": "assistant" } ]

{ "selfies": [ "[Br]", "[C][O][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]", "[O][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]" ], "smiles": [ "Br", "COc1ccc2cnccc2c1", "Oc1ccc2cnccc2c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key reactive sites in the given reaction and use them to determine the corresponding reaction class.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "48", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][C][=C][C][Branch1][C][Cl][=N][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][Ring1][O][Branch1][C][C][C]", "[O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F]", "[C][C][N][C][=C][C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][=Branch1][C][=O][N][Ring1][P][C][C][Ring2][Ring1][Ring2][Branch1][C][C][C]" ], "smiles": [ "CCN1c2cc(Cl)nc(=O)n2CC1(C)C", "OCc1cccc(F)c1F", "CCN1c2cc(OCc3cccc(F)c3F)nc(=O)n2CC1(C)C" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Classify the reaction into one of the template classes by recognizing the characteristic patterns of atom rearrangements.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "653", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][N][C][O]", "[C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Cl]", "[C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2]" ], "smiles": [ "CC(N)CO", "CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccc(C(=O)O)cc1Cl", "CC(CO)NC(=O)c1ccc(N(C)C(=O)c2cc3c(s2)-c2ccccc2OCC3)c(Cl)c1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Determine the reaction class based on the specific combination of reactants, reagents, and products present.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "334", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][O][C][Ring1][Branch1]", "[C][C][N][Branch1][Ring1][C][C][C][C]", "[C][S][Branch1][C][C][=O]", "[Cl][C][Cl]", "[O]", "[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]", "[O][=C][Branch1][#Branch1][N][C][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]", "[O][=C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]" ], "smiles": [ "C1CCOC1", "CCN(CC)CC", "CS(C)=O", "ClCCl", "O", "O=C(Cl)C(=O)Cl", "O=C(NCCCCO)c1ccc(Br)cc1", "O=CCCCNC(=O)c1ccc(Br)cc1" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Assign the reaction to one of the classes by identifying the main functional group transformations occurring in the reaction.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "142", "role": "assistant" } ]

{ "selfies": [ "[N][C][C][C][#C][C][=C][C][=C][C][Branch1][Ring1][C][F][=N][Ring1][Branch2]", "[O][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]", "[O][=C][Branch2][Ring1][C][N][C][C][C][#C][C][=C][C][=C][C][Branch1][Ring1][C][F][=N][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]" ], "smiles": [ "NCCC#Cc1cccc(CF)n1", "O=C(Cl)c1c(Cl)cccc1Cl", "O=C(NCCC#Cc1cccc(CF)n1)c1c(Cl)cccc1Cl" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the reaction's atom-mapping, predict the reaction class that best represents the chemical transformation.\n<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "271", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][Branch1][C][C][=O]", "[C][O]", "[Cl]", "[N][#C][C][=N][C][Branch1][S][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1]", "[O]", "[Fe]", "[N][#C][C][=N][C][Branch1][S][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][C][=C][Ring1][#C][N]" ], "smiles": [ "CCOC(C)=O", "CO", "Cl", "N#Cc1nc(Sc2cc(Cl)cc(Cl)c2)ccc1[N+](=O)[O-]", "O", "[Fe]", "N#Cc1nc(Sc2cc(Cl)cc(Cl)c2)ccc1N" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Analyze the reaction mechanism and use it to classify the reaction into one of the predefined template classes.\n<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "269", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][C][O][Ring1][=Branch1]", "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][=C][C][=C][Ring1][S][C][Branch1][C][N][=O]", "[Cl]", "[N][C][C][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][=C][C][=C][Ring1][S][C][Branch1][C][N][=O]" ], "smiles": [ "C1COCCO1", "CC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1C(N)=O", "Cl", "NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1C(N)=O" ] }

[ { "content": "You are a chemist. Now you are given a reaction equation. Please predict the class of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the class number. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify the key structural motifs in the reactants and products that are indicative of a particular reaction class.\n<molecule_2d>.<molecule_2d>.<molecule_2d>>><molecule_2d>", "role": "user" }, { "content": "793", "role": "assistant" } ]