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MolInst_RS_125K_SMILES-MMChat

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OpenMol 3

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2]" ], "smiles": [ "CC(C)(C)OC(=O)N1CCC(OC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>", "role": "user" }, { "content": "CC(C)(C)OC(=O)N1CCC(O)CC1.Nc1c(Cl)cc(C(=O)Cl)c2c1CCO2", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][C][=C][Branch1][P][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S][C][=O]" ], "smiles": [ "Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C=O" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "What reactants could lead to the production of the following product? <molecule_2d>", "role": "user" }, { "content": "Cc1cc2c(cnn2-c2ccc(F)cc2)cc1CO", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][=C][Branch1][O][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][Ring1][N]" ], "smiles": [ "COc1ccc(COS(C)(=O)=O)cn1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be COc1ccc(CO)cn1.CS(=O)(=O)Cl .", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][N][C][=C][C][=C][Branch1][=N][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][=C][O][C][C][C][C][=C][Ring2][Ring1][=Branch2]" ], "smiles": [ "CCCCCCCNC(=O)Nc1cccc(-c2ccc(C=C(OC)C(=O)OC)cc2OCCCC)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "CCCCCCCN=C=O.CCCCOc1cc(C=C(OC)C(=O)OC)ccc1-c1cccc(N)c1", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][Ring1][=N][O][C][Branch1][N][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][#C]" ], "smiles": [ "CC(=NO)C1(c2cnc(C)nc2)CCC(F)(F)CC1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "What reactants could lead to the production of the following product? <molecule_2d>", "role": "user" }, { "content": "CC(=O)C1(c2cnc(C)nc2)CCC(F)(F)CC1.NO", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][S][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O]" ], "smiles": [ "CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>", "role": "user" }, { "content": "CCOC(=O)C(CCCCCCCCC1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C]" ], "smiles": [ "CC(C)(C)OC(=O)N1CCCC(CNc2ccccc2)C1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "CC(C)(C)OC(=O)N1CCCC(C=O)C1.Nc1ccccc1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=C][Ring2][Ring1][Ring1]" ], "smiles": [ "COC(=O)c1ccc(NCCN(C)C(=O)OC(C)(C)C)c(N)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "COC(=O)c1ccc(NCCN(C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=C]" ], "smiles": [ "COC(=O)COc1cccc(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>", "role": "user" }, { "content": "COC(=O)COc1cccc(CCCCO)c1.ClC(c1ccccc1)(c1ccccc1)c1ccccc1", "role": "assistant" } ]

{ "selfies": [ "[N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N]" ], "smiles": [ "Nc1ccc(Cl)nc1N" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "Nc1ccc(Cl)nc1[N+](=O)[O-]", "role": "assistant" } ]

{ "selfies": [ "[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][#Branch1][C][Branch1][C][O][C][N][=C][Ring1][O]" ], "smiles": [ "CS(=O)(=O)Nc1cc(F)cc(C(O)CN)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "CS(=O)(=O)Nc1cc(F)cc(C(=O)CN)c1", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][Branch1][Ring1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][C][O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C]" ], "smiles": [ "CCN(CC)CC(O)COc1cc2ncnc(Oc3ccc4[nH]c(C)cc4c3)c2cc1OC" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.", "role": "user" }, { "content": "CCNCC.COc1cc2c(Oc3ccc4[nH]c(C)cc4c3)ncnc2cc1OCC1CO1", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring1][#C]" ], "smiles": [ "CC(C)(C)OC(=O)Nc1cccc(SCc2cccc(N)c2)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: CC(C)(C)OC(=O)Nc1cccc(SCc2cccc([N+](=O)[O-])c2)c1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch2]" ], "smiles": [ "CCOC(=O)CCNC(=O)c1ccc(NC(COc2ccccc2)c2oc3ccccc3c2C)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.", "role": "user" }, { "content": "Here are possible reactants: CCOC(=O)CCN.Cc1c(C(COc2ccccc2)Nc2ccc(C(=O)O)cc2)oc2ccccc12 .", "role": "assistant" } ]

{ "selfies": [ "[N][C][=C][C][=C][C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C]" ], "smiles": [ "Nc1cccc(NCCN2CCOCC2)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "O=[N+]([O-])c1cccc(NCCN2CCOCC2)c1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][C][Ring1][Branch2]" ], "smiles": [ "COc1cc(C)c2c(c1C)C(O)CC2" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given the following product, please provide possible reactants. <molecule_2d>", "role": "user" }, { "content": "Possible reactant(s): COc1cc(C)c2c(c1C)C(=O)CC2 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][N][C][=C][Ring2][Ring1][#Branch1]" ], "smiles": [ "Cc1ccc(S(=O)(=O)OCC2(C)Cc3cc(Cl)cc(O)c3O2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given the following product, please provide possible reactants. <molecule_2d>", "role": "user" }, { "content": "Possible reactant(s): COc1cc(Cl)cc2c1OC(C)(COS(=O)(=O)c1ccc(C)cc1)C2 .", "role": "assistant" } ]

{ "selfies": [ "[C][N][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][O]" ], "smiles": [ "Cn1c(=O)cc(-c2cccc(O)c2)c2cc(C(=O)c3ccc(Cl)cc3)ccc21" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.", "role": "user" }, { "content": "Here are possible reactants: COc1cccc(-c2cc(=O)n(C)c3ccc(C(=O)c4ccc(Cl)cc4)cc23)c1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][O][C][C][=C][Ring2][Ring1][#Branch1]" ], "smiles": [ "CCCCCCCOc1ccc(COc2ccc3c(c2)CC(CC(=O)O)C3OC)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "CCCCCCCOc1ccc(COc2ccc3c(c2)CC(CC(=O)OCC)C3OC)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][Ring1][=C]" ], "smiles": [ "CC(C)CNC(=O)C(C)(C)c1ccc(-c2ccccc2CO)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "CC(C)CNC(=O)C(C)(C)c1ccc(-c2ccccc2C=O)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Branch1][#Branch2][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][C][C][Branch1][C][O][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring2][Ring1][O][C][=C][Ring2][Ring2][C]" ], "smiles": [ "COC(=O)Cc1ccc(Oc2ccc(C(C)C(O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be CC(c1ccc(Br)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.COC(=O)Cc1ccc(O)cc1 .", "role": "assistant" } ]

{ "selfies": [ "[N][#C][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring1][P]" ], "smiles": [ "N#Cc1ccc(Oc2ccc(Br)c(CO)c2)c(Cl)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.", "role": "user" }, { "content": "N#Cc1ccc(Oc2ccc(Br)c(C=O)c2)c(Cl)c1", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#Branch2][C][C][N][C][C][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][#Branch1]" ], "smiles": [ "CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "CC(=O)O.NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][N][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring2][=Ring1][=N]" ], "smiles": [ "COc1c(F)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be COc1c(F)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 .", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][=C][Branch2][=Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][N][N][=C][Branch1][Ring1][C][O][C][Branch2][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#C]" ], "smiles": [ "COc1ccc(CN2C(=O)C(NC(=O)OCc3ccccc3)C2Cn2nc(CO)c(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])n2)c(OC)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be COc1ccc(CN2C(=O)C(NC(=O)OCc3ccccc3)C2Cn2nc(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)n2)c(OC)c1 .", "role": "assistant" } ]

{ "selfies": [ "[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=N][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]" ], "smiles": [ "O=[N+]([O-])c1ccc(OCCOc2ccccc2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "O=[N+]([O-])c1ccc(Cl)cc1.OCCOc1ccccc1", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring2]" ], "smiles": [ "CC(CO[Si](C)(C)C(C)(C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "What reactants could lead to the production of the following product? <molecule_2d>", "role": "user" }, { "content": "COC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(OC(C)CO[Si](C)(C)C(C)(C)C)c1", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Ring1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]" ], "smiles": [ "CCc1c(CC(N)=O)c2cc(O)ccc2n1Cc1cccc(Cl)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be CCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1cccc(Cl)c1 .", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1][=O]" ], "smiles": [ "O=C(O)CN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1=O" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be COC(=O)CN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1=O .", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][Branch2][Ring2][O][C][C][C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][N][C][C][Branch1][C][C][N][C][Branch1][C][C][C][Ring1][Branch2][C][=N][Ring1][=C][NH1][N][=Ring2][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S]" ], "smiles": [ "COc1cc(CCc2cc(NC(=O)c3cnc(N4CC(C)NC(C)C4)cn3)[nH]n2)cc(OC)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "COc1cc(CCc2cc(NC(=O)c3cnc(Cl)cn3)[nH]n2)cc(OC)c1.CC1CNCC(C)N1", "role": "assistant" } ]

{ "selfies": [ "[C][=C][C][N][C][C][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Ring1]" ], "smiles": [ "C=CCN1CC(CO[Si](C)(C)C(C)(C)C)C(c2ccsc2)C1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.", "role": "user" }, { "content": "Here are possible reactants: C=CCN1CC(CO)C(c2ccsc2)C1.CC(C)(C)[Si](C)(C)Cl .", "role": "assistant" } ]

{ "selfies": [ "[C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=C][N][=C][Branch1][=N][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][O][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]" ], "smiles": [ "CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CC(O)CC2CO)cc1-c1ccccc1Br" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)cc1-c1ccccc1Br.OCC1CC(O)CN1 .", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1]" ], "smiles": [ "COc1cc2c(Oc3ccc4[nH]c(C)cc4c3)ncnc2cc1OCCCN1CCCC1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.", "role": "user" }, { "content": "COc1cc2c(Cl)ncnc2cc1OCCCN1CCCC1.Cc1cc2cc(O)ccc2[nH]1", "role": "assistant" } ]

{ "selfies": [ "[O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][N][N][C][C][=C][Branch1][C][F][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=C][F][=C][Ring2][Ring1][Branch2][F]" ], "smiles": [ "Oc1ccc(F)c(NCc2c(F)ccc(-c3cccc(F)c3)c2F)c1F" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.", "role": "user" }, { "content": "Here are possible reactants: O=C(Nc1c(F)ccc(O)c1F)c1c(F)ccc(-c2cccc(F)c2)c1F .", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][Cl][C][N][=C][N][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][C][C][C][N][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Cl]" ], "smiles": [ "CCC(OC(C)=O)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(OC)cc1Cl" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.", "role": "user" }, { "content": "CC(=O)OC(C)=O.CCC(O)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(OC)cc1Cl", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][N]" ], "smiles": [ "CC1(C)c2cc(Br)ccc2-c2ccc(-c3ccc4oc5ccccc5c4c3)cc21" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "CC1(C)c2cc(Br)ccc2-c2ccc(Br)cc21.OB(O)c1ccc2oc3ccccc3c2c1", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][O][C][=C][Ring1][S]" ], "smiles": [ "CCCCc1ccc(C(=O)NCCCCCCO)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "What reactants could lead to the production of the following product? <molecule_2d>", "role": "user" }, { "content": "CCCCc1ccc(C(=O)Cl)cc1.NCCCCCCO", "role": "assistant" } ]

{ "selfies": [ "[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][C][C][O]" ], "smiles": [ "CN(C)C(=O)Oc1ccc2c(c1)C=CCN(C(=O)OC(C)(C)C)C2CCO" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "CN(C)C(=O)Oc1ccc2c(c1)C=CCN(C(=O)OC(C)(C)C)C2CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]" ], "smiles": [ "COC(=O)C(C)Cc1cc2cc(O)ccc2[nH]1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.", "role": "user" }, { "content": "Here are possible reactants: COC(=O)C(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1 .", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch2][Ring2][P][C][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=N][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Ring1][S][=O][N][C][C][C][=C][N][=C][NH1][Ring1][Branch1]" ], "smiles": [ "O=C(CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O)NCCc1cnc[nH]1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>", "role": "user" }, { "content": "COc1ccc2c(c1)c1c3c(c(-c4ccccc4Cl)cc1n2CCC(=O)NCCc1cnc[nH]1)C(=O)NC3=O", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring1][O][=O][=C][Ring2][Ring1][Branch1]" ], "smiles": [ "COc1ncccc1-c1cccc(NC(=O)c2cc3cccc(O)c3oc2=O)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.", "role": "user" }, { "content": "COc1ncccc1-c1cccc(N)c1.O=C(O)c1cc2cccc(O)c2oc1=O", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][Cl]" ], "smiles": [ "CC(=O)Nc1ccc(I)cc1Cl" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>", "role": "user" }, { "content": "CC(=O)OC(C)=O.Nc1ccc(I)cc1Cl", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N]" ], "smiles": [ "Cc1ccc(Cl)cc1N" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>", "role": "user" }, { "content": "Cc1ccc(Cl)cc1[N+](=O)[O-]", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][Ring1][S][C]" ], "smiles": [ "COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: CN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Cl)ncc21.COc1cc(C(=O)O)ccc1N .", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][C][Branch2][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][Branch1][C][C][=O][C][C][Ring1][#C]" ], "smiles": [ "CCCCCCCCCCCCN1CCC(C(C)(C)CN(C)C(C)=O)CC1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.", "role": "user" }, { "content": "Here are possible reactants: CC(=O)OC(C)=O.CCCCCCCCCCCCN1CCC(C(C)(C)CNC)CC1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]" ], "smiles": [ "CC(C)(C)OC(=O)C1CCC(c2ccccc2)N1C(=O)CNC(=O)Nc1ccc(O)c(C(=O)O)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?", "role": "user" }, { "content": "CCOC(=O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CCC2c2ccccc2)ccc1O", "role": "assistant" } ]

{ "selfies": [ "[N][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][=C][C][=N][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][S][C][Ring2][Ring1][Branch1][=Ring1][P][C][Branch1][C][F][=C][Ring2][Ring1][=N]" ], "smiles": [ "Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5)cc4)sc23)c(F)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5)cc4)sc23)c(F)c1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C]" ], "smiles": [ "COc1cc(CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1OC" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be COc1cc(CCC(=O)O)cc(OC)c1OC.Nc1cccc([N+](=O)[O-])c1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=C][Branch1][C][C][C][=Ring1][P][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][NH1][Ring1][P]" ], "smiles": [ "Cc1[nH]c(C(=O)N2CCC(C(=O)O)CC2)c(C)c1-c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given the following product, please provide possible reactants. <molecule_2d>", "role": "user" }, { "content": "Possible reactant(s): CCOC(=O)C1CCN(C(=O)c2[nH]c(C)c(-c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)c2C)CC1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][F][=C][Ring1][N][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][=C][Ring2][Ring1][N]" ], "smiles": [ "CCS(=O)(=O)CCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.", "role": "user" }, { "content": "Here are possible reactants: CCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OCCS(=O)(=O)CC)cc3C)c2)cc1F .", "role": "assistant" } ]

{ "selfies": [ "[C][#C][C][=C][N][Branch1][=N][C][O][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][C][=N][N][Branch1][=N][C][O][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch2][=Ring1][#C]" ], "smiles": [ "C#Cc1cn(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "C[Si](C)(C)C#Cc1cn(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12", "role": "assistant" } ]

{ "selfies": [ "[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][N][=C][Ring1][S]" ], "smiles": [ "CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2[nH]nc(-c3cccc(N)c3)c2c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2c1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=Branch1][C][=O][C][=N][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]" ], "smiles": [ "CCOC(=O)c1noc2cc(N)ccc12" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.", "role": "user" }, { "content": "CCOC(=O)c1noc2cc([N+](=O)[O-])ccc12", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=C][C][Branch1][P][C][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][=C][Ring1][S][O][C]" ], "smiles": [ "CCOc1cc(C(O)c2cccc(OC)c2)ccc1OC" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "CCOc1cc(Br)ccc1OC.COc1cccc(C=O)c1", "role": "assistant" } ]

{ "selfies": [ "[C][N][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][C][Ring2][Ring1][#Branch1]" ], "smiles": [ "CN(c1ccc(N)cc1)C1CCN(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.", "role": "user" }, { "content": "Here are possible reactants: CN(c1ccc(N)cc1)C1CCNCC1.OC(c1ccc(CBr)cc1)(C(F)(F)F)C(F)(F)F .", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N]" ], "smiles": [ "Cc1ccccc1-c1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(=O)N(CC(=O)OCCN(C)C)c3ccccc32)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.", "role": "user" }, { "content": "CN(C)CCO.Cc1ccccc1-c1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(=O)N(CC(=O)O)c3ccccc32)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F]" ], "smiles": [ "CCCCCCNc1ccc([N+](=O)[O-])cc1F" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given the following product, please provide possible reactants. <molecule_2d>", "role": "user" }, { "content": "Possible reactant(s): CCCCCCN.O=[N+]([O-])c1ccc(F)c(F)c1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]" ], "smiles": [ "CC1CCCC(C)C1OC(=O)Cc1ccc(O)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "CC1CCCC(C)C1O.O=C(O)Cc1ccc(O)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]" ], "smiles": [ "CC(C)(C)[Si](C)(C)OCCCc1ccc(Br)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>", "role": "user" }, { "content": "CC(C)(C)[Si](C)(C)Cl.OCCCc1ccc(Br)cc1", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch2][Ring1][P][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]" ], "smiles": [ "O=C(Nc1ccc(C2=CCN(Cc3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "Nc1ccc(C2=CCN(Cc3ccccc3)CC2)cc1.O=C(Cl)c1ccccc1-c1ccc(C(F)(F)F)cc1", "role": "assistant" } ]

{ "selfies": [ "[O][=C][NH1][C][=N][C][=C][N][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Ring1][=C]" ], "smiles": [ "O=c1[nH]cnc2cnc(OCc3ccccc3)cc12" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>", "role": "user" }, { "content": "O=c1[nH]cnc2cnc(Cl)cc12.OCc1ccccc1", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch1][=C][N][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][O][C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][C][Ring1][S][=Ring1][N]" ], "smiles": [ "O=C(NC1CN2CCC1CC2)c1cccc2oc(-c3ccc[nH]c3=O)nc12" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.", "role": "user" }, { "content": "Here are possible reactants: NC1CN2CCC1CC2.O=C(O)c1cccc2oc(-c3ccc[nH]c3=O)nc12 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][=N][C][=C][Branch1][C][N][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][N][Ring1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]" ], "smiles": [ "Cc1nc2c(N)cc(N3CCOCC3)cc2n1Cc1cccc2ccccc12" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be Cc1nc2c([N+](=O)[O-])cc(N3CCOCC3)cc2n1Cc1cccc2ccccc12 .", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][=C][Branch2][Ring1][S][O][C][Branch1][S][C][C][C][N][C][C][C][N][C][C][Ring1][Branch1][C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][O][O][C]" ], "smiles": [ "COc1ccc(OC(CCCN2CC3CNCC3C2)c2ccc(C#N)cc2)cc1OC" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: COc1ccc(OC(CCCN2CC3CN(C(=O)OC(C)(C)C)CC3C2)c2ccc(C#N)cc2)cc1OC .", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F]" ], "smiles": [ "COc1cc2ccccc2cc1-c1ccccc1F" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?", "role": "user" }, { "content": "COc1cc2ccccc2cc1B(O)O.Fc1ccccc1Br", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][C][=C][Branch2][Branch1][#Branch2][N][C][C][N][Branch2][Ring2][=C][C][=C][C][=C][C][Branch2][Ring2][C][C][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][=N][C][C][Ring1][P][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring2][=Branch1]" ], "smiles": [ "Cc1ccc(N2CCN(c3cccc(C4Nc5ccc(C(=O)NS(C)(=O)=O)cc5CC4(C)C)c3)CC2)c(C)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: CS(N)(=O)=O.Cc1ccc(N2CCN(c3cccc(C4Nc5ccc(C(=O)O)cc5CC4(C)C)c3)CC2)c(C)c1 .", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=C][=O]" ], "smiles": [ "O=C(Cc1cccc(Cl)c1)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.", "role": "user" }, { "content": "NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)Cc1cccc(Cl)c1", "role": "assistant" } ]

{ "selfies": [ "[C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C][C][Ring1][P][C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring2][Branch1][Ring2][Ring2][C]" ], "smiles": [ "CNC(=O)c1n[nH]c2ccc(NC(=O)C3CCN(CC(=O)N4CCN(c5ncc(-c6ncccn6)s5)CC4)C3)cc12" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "CNC(=O)c1n[nH]c2ccc(NC(=O)C3CCN(CC(=O)O)C3)cc12.c1cnc(-c2cnc(N3CCNCC3)s2)nc1", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][N]" ], "smiles": [ "CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCN(Cc4ccccc4)CC3)cc21" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given the following product, please provide possible reactants. <molecule_2d>", "role": "user" }, { "content": "Possible reactant(s): CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(Cl)cc21.c1ccc(CN2CCNCC2)cc1 .", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][Branch1][Branch1][C][C][C][O][=C][C][=C][Ring1][#Branch2][Cl]" ], "smiles": [ "O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCO)ccc1Cl" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "O=C(O)CCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][C][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][O][C][Ring1][=N][C][O]" ], "smiles": [ "CC(C)(C)[Si](C)(C)OC1CC(n2ccc(=O)[nH]c2=O)OC1CO" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given the following product, please provide possible reactants. <molecule_2d>", "role": "user" }, { "content": "Possible reactant(s): CC(C)(C)[Si](C)(C)Cl.O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1 .", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][Branch1][Ring2][C][C][#N][=N][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][Ring1][#C][C][C][Ring2][Ring1][Branch1]" ], "smiles": [ "COC(=O)NCC1CCC(n2c(CC#N)nc3cnc4ccsc4c32)CC1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>", "role": "user" }, { "content": "COC(=O)Cl.N#CCc1nc2cnc3ccsc3c2n1C1CCC(CN)CC1", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=N][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][=C][C][=C][Ring1][N][Ring2][Ring1][Ring1]" ], "smiles": [ "CC1(C)CCC(C)(C)c2cc(C(F)(F)C(=O)O)ccc21" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be COC(=O)C(F)(F)c1ccc2c(c1)C(C)(C)CCC2(C)C .", "role": "assistant" } ]

{ "selfies": [ "[N][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Branch1]" ], "smiles": [ "Nc1ccc(CCNS(=O)(=O)c2cccc3[nH]nnc23)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: O=[N+]([O-])c1ccc(CCNS(=O)(=O)c2cccc3[nH]nnc23)cc1 .", "role": "assistant" } ]

{ "selfies": [ "[C][=C][C][N][Branch1][Ring2][C][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]" ], "smiles": [ "C=CCN(CC=C)S(=O)(=O)c1cnccc1NS(=O)(=O)c1cccc(Br)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "What reactants could lead to the production of the following product? <molecule_2d>", "role": "user" }, { "content": "C=CCN(CC=C)S(=O)(=O)c1cnccc1N.O=S(=O)(Cl)c1cccc(Br)c1", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch1][C][O][C][=N][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring1][#C][F]" ], "smiles": [ "O=C(O)c1noc(-c2ccc(C(F)(F)F)cc2)c1F" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "CCOC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1F", "role": "assistant" } ]

{ "selfies": [ "[C][N][N][=C][Branch2][Ring1][=N][C][=C][N][=C][NH1][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=N][Ring1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][=N]" ], "smiles": [ "Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(C(F)(F)F)cc21" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "What reactants could lead to the production of the following product? <molecule_2d>", "role": "user" }, { "content": "CC(C)(C)N.Cn1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)c2ccc(C(F)(F)F)cc21", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][O]" ], "smiles": [ "COc1cc(F)ccc1CO" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.", "role": "user" }, { "content": "COC(=O)c1ccc(F)cc1OC", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C]" ], "smiles": [ "CCCCNC(=O)c1cccc(OC)c1OC" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?", "role": "user" }, { "content": "CCCCN.COc1cccc(C(=O)O)c1OC", "role": "assistant" } ]

{ "selfies": [ "[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1]" ], "smiles": [ "O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCCCC1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "NC1CCCCC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N]" ], "smiles": [ "O=C(O)c1cccc(N2CCCCC2)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "COC(=O)c1cccc(N2CCCCC2)c1", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2]" ], "smiles": [ "CCCC(=O)N1CCC(CNc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)CC1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Given the following product, please provide possible reactants. <molecule_2d>", "role": "user" }, { "content": "Possible reactant(s): CCCC(=O)Cl.O=C(Nc1ccc(Cl)cn1)c1cc(Cl)ccc1NCC1CCNCC1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][N][C][C][N][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2]" ], "smiles": [ "CC(C)(C)[Si](C)(C)OCCN1CCNC2CCCCC21" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.", "role": "user" }, { "content": "CC(C)(C)[Si](C)(C)Cl.OCCN1CCNC2CCCCC21", "role": "assistant" } ]

{ "selfies": [ "[C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C]" ], "smiles": [ "Cn1c2c(c(=O)n1-c1ccccc1C(F)(F)F)C1CCC2(C)C1(C)C" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "What reactants could lead to the production of the following product? <molecule_2d>", "role": "user" }, { "content": "CC12CCC(c3c1[nH]n(-c1ccccc1C(F)(F)F)c3=O)C2(C)C.CI", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][N]" ], "smiles": [ "CC(C)(C)OC(=O)NCCCC(=O)NN" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be COC(=O)CCCNC(=O)OC(C)(C)C.NN .", "role": "assistant" } ]

{ "selfies": [ "[N][#C][C][=C][C][=C][Branch2][Ring2][N][N][C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][S][C][C][Ring2][Ring1][=Branch2][N][=C][Ring2][Ring1][#C]" ], "smiles": [ "N#Cc1ccc(N2CCC(C(=O)Nc3nc(-c4ccco4)c(N4CCOCC4)s3)CC2)nc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>", "role": "user" }, { "content": "N#Cc1ccc(Cl)nc1.O=C(Nc1nc(-c2ccco2)c(N2CCOCC2)s1)C1CCNCC1", "role": "assistant" } ]

{ "selfies": [ "[C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][N]" ], "smiles": [ "CNC(=O)c1ncccc1N" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: CN.Nc1cccnc1C(=O)O .", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][I][C][Branch1][C][O][=C][Ring1][Branch2]" ], "smiles": [ "CC(C)c1ccc(I)c(O)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?", "role": "user" }, { "content": "CC(C)c1cccc(O)c1.II", "role": "assistant" } ]

{ "selfies": [ "[C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O]" ], "smiles": [ "C=C(C)n1c(=O)n(CC(=O)Nc2cc(C#N)ccc2NCCCO)c2ccccc21" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>", "role": "user" }, { "content": "C=C(C)n1c(=O)n(CC(=O)O)c2ccccc21.N#Cc1ccc(NCCCO)c(N)c1", "role": "assistant" } ]

{ "selfies": [ "[C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][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][=N][N][Ring1][O][C][=Ring1][#C][=C][Ring2][Ring1][=Branch1][=N][Ring2][Ring2][C]" ], "smiles": [ "Cn1cc(C(F)(F)F)c(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)c2)n1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.", "role": "user" }, { "content": "Cn1cc(C(F)(F)F)c(C(=O)O)n1.Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)c1", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1]" ], "smiles": [ "CC(C)(C)OC(=O)CC(C(=O)O)C1CCCC1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "COC(=O)C(CC(=O)OC(C)(C)C)C1CCCC1", "role": "assistant" } ]

{ "selfies": [ "[C][#C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][P][=N][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][S][C][Ring2][Ring1][S]" ], "smiles": [ "C#CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)OC(C)(C)C)c3nsc(N)n3)C2SC1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "C#CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N)C2SC1.CC(C)(C)OC(=O)CON=C(C(=O)O)c1nsc(N)n1", "role": "assistant" } ]

{ "selfies": [ "[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2]" ], "smiles": [ "NC(=O)c1cccc(C=O)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.", "role": "user" }, { "content": "Here are possible reactants: O=Cc1cccc(C(=O)O)c1.[NH4+] .", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][O][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2]" ], "smiles": [ "CC(C)(C)OC(=O)N1CC(COS(C)(=O)=O)C1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "CC(C)(C)OC(=O)N1CC(CO)C1.CS(=O)(=O)Cl", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]" ], "smiles": [ "CC(C)Nc1ccc(Cl)cc1C(=O)O" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>", "role": "user" }, { "content": "COC(=O)c1cc(Cl)ccc1NC(C)C", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][=C][C][=C][Branch2][Ring1][C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][P]" ], "smiles": [ "O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.", "role": "user" }, { "content": "COC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][C][C][O]" ], "smiles": [ "COCOc1ccc(C=O)cc1CCO" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: COCOc1ccc(CO)cc1CCO .", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring2][Ring1][C][O]" ], "smiles": [ "COCCNS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "COCCNS(=O)(=O)c1c(Cl)ccc(N)c1O.O=C=Nc1ccccc1Br", "role": "assistant" } ]

{ "selfies": [ "[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2]" ], "smiles": [ "FC(F)(F)c1cccc(NC2CCN(c3ccc(Cl)nn3)CC2)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>", "role": "user" }, { "content": "Clc1ccc(Cl)nn1.FC(F)(F)c1cccc(NC2CCNCC2)c1", "role": "assistant" } ]

{ "selfies": [ "[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][N][C][Branch1][Ring1][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2]" ], "smiles": [ "O=S(=O)(NC(CO)C(C(F)(F)F)C(F)(F)F)c1cc(F)c(F)c(F)c1" ] }

[ { "content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.", "role": "system" }, { "content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "CCOC(=O)C(NS(=O)(=O)c1cc(F)c(F)c(F)c1)C(C(F)(F)F)C(F)(F)F", "role": "assistant" } ]