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MolInst_RS_125K_SMILES-MMChat

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OpenMol 3

{ "selfies": [ "[C][C][C][C][=C][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][=N][C][=N][N][Ring2][Ring1][S][Ring1][Branch1]" ], "smiles": [ "CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CCC)c2ncnn12" ] }

[ { "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": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CCC)c2ncnn12.O=C([O-])O.[NH3+]O", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][Ring1][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][O][C][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O][C]" ], "smiles": [ "COc1cc2nccc(Oc3cc(C)c(NC(=O)OC4CCCN(C)C4)cc3C)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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>", "role": "user" }, { "content": "CN1CCCC(O)C1.COc1cc2nccc(Oc3cc(C)c(N)cc3C)c2cc1OC.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=N]" ], "smiles": [ "O=C(N1CCN(c2ccccn2)CC1)N1CC(Oc2ccc(Cl)c(Cl)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: O=C(Cl)N1CC(Oc2ccc(Cl)c(Cl)c2)C1.c1ccc(N2CCNCC2)nc1 .", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]" ], "smiles": [ "O=C(Nc1cccc(Nc2ncccc2[N+](=O)[O-])c1)c1ccc2ccccc2c1" ] }

[ { "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": "Nc1cccc(NC(=O)c2ccc3ccccc3c2)c1.O=[N+]([O-])c1cccnc1Cl", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][Branch2][Ring2][#C][N][C][=N][C][=C][C][Branch2][Ring1][=N][C][C][=N][N][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2][=C][Ring2][Ring2][Ring1]" ], "smiles": [ "CC(=O)Nc1cc(-n2cccn2)cc(-n2cnc3cc(-c4cnn(C5CCN(S(C)(=O)=O)CC5)c4)ccc32)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": "CC(=O)Nc1cc(-n2cccn2)cc(-n2cnc3cc(-c4cnn(C5CCNCC5)c4)ccc32)c1.CS(=O)(=O)Cl", "role": "assistant" } ]

{ "selfies": [ "[O][=C][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C]" ], "smiles": [ "O=Cc1cccc(Oc2ccc(F)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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: Fc1ccc(Br)cc1.O=Cc1cccc(O)c1 .", "role": "assistant" } ]

{ "selfies": [ "[N][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][Branch1][C][F][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][S][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][P]" ], "smiles": [ "Nc1n[nH]cc1C1CCCCC1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.", "role": "user" }, { "content": "O=[N+]([O-])c1n[nH]cc1C1CCCCC1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][Branch1][Ring1][C][C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F]" ], "smiles": [ "CCN(CC)Cc1cc(N)ccc1F" ] }

[ { "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): CCN(CC)Cc1cc([N+](=O)[O-])ccc1F .", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][C][O][C][Branch1][O][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][O][C][Ring1][=N]" ], "smiles": [ "CC1(C)COC2(CCC(O)CC2)OC1" ] }

[ { "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": "CC1(C)COC2(CCC(=O)CC2)OC1", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][=C][C][Branch1][P][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=C][N][Ring1][S][N][=Ring2][Ring1][Ring1]" ], "smiles": [ "Cc1cc2c(C3CC3CNC(=O)C3CC3)cccn2n1" ] }

[ { "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": "Cc1cc2c(C3CC3CN)cccn2n1.O=C(Cl)C1CC1", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Ring2][Ring1][=Branch1]" ], "smiles": [ "CC1(C)CC(c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "COC(=O)c1ccc2c(c1)C(C)(C)CC(c1ccc(F)c(Cl)c1)N2", "role": "assistant" } ]

{ "selfies": [ "[F][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][C][Ring1][N][=C][Ring1][#C][Br][C][=C][Ring2][Ring1][=Branch1]" ], "smiles": [ "Fc1ccc(-c2nn3c(NC4CCCC4)cccc3c2Br)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 Fc1ccc(-c2nn3c(Cl)cccc3c2Br)cc1.NC1CCCC1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][P][C][N][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][N]" ], "smiles": [ "CC(C)(C)c1ccc(CN(CCc2ccccc2F)C(=O)c2cccc3cc[nH]c23)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)c1ccc(CNCCc2ccccc2F)cc1.O=C(O)c1cccc2cc[nH]c12", "role": "assistant" } ]

{ "selfies": [ "[N][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][N][=C][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]" ], "smiles": [ "NC(=O)c1c(NC(=O)CC2CCCC2)ncn1Cc1ccccc1" ] }

[ { "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": "NC(=O)c1c(N)ncn1Cc1ccccc1.O=C(O)CC1CCCC1", "role": "assistant" } ]

{ "selfies": [ "[C][N][C][Branch2][Ring1][N][N][C][C][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][=C][C][Ring2][Ring1][=C][=O]" ], "smiles": [ "Cn1c(N2CCN(c3ccccc3-c3ccccc3)CC2)nc(-c2ccncn2)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": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "Cn1c(Cl)nc(-c2ccncn2)cc1=O.c1ccc(-c2ccccc2N2CCNCC2)cc1", "role": "assistant" } ]

{ "selfies": [ "[O][C][C][C][=N][N][=C][Branch2][Ring2][P][C][N][=N][N][Branch2][Ring1][=C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]" ], "smiles": [ "OCCc1nnc(-c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-c2ccccc2)n1Cc1ccccc1Cl" ] }

[ { "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: CCOC(=O)Cc1nnc(-c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-c2ccccc2)n1Cc1ccccc1Cl .", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][C][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]" ], "smiles": [ "CCCCCCCCN1CCC2(CC1)OCCO2" ] }

[ { "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": "C1CC2(CCN1)OCCO2.CCCCCCCCI", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]" ], "smiles": [ "CC(C)(Sc1ccccc1N)C(NC(=O)OCc1ccccc1)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": "CC(C)(Sc1ccccc1[N+](=O)[O-])C(NC(=O)OCc1ccccc1)C(=O)O", "role": "assistant" } ]

{ "selfies": [ "[N][C][=N][C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=N][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring2][Ring1]" ], "smiles": [ "Nc1nc(Nc2ccc(Oc3ccnc(OCCN4CCOCC4)c3)cc2)cc(-c2ccccc2)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": "Given the following product, please provide possible reactants. <molecule_2d>", "role": "user" }, { "content": "Possible reactant(s): Nc1nc(Nc2ccc(Oc3ccnc(Cl)c3)cc2)cc(-c2ccccc2)n1.OCCN1CCOCC1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][S][C][C][=C][Ring2][Ring1][#Branch2]" ], "smiles": [ "CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2C)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(=O)c1ccc(S(=O)(=O)Cl)cc1.CC1CN(c2ccccc2C(F)(F)F)CCN1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][N][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][Ring1][#Branch1]" ], "smiles": [ "CC(=O)Nc1ccc2nc3n(c2c1)CCC3" ] }

[ { "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)OC(C)=O.Nc1ccc2nc3n(c2c1)CCC3", "role": "assistant" } ]

{ "selfies": [ "[C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S]" ], "smiles": [ "Cn1nc(C(C)(C)C)cc1C(=O)N1CCN(CC(=O)c2ccc(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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "Cn1nc(C(C)(C)C)cc1C(=O)O.O=C(CN1CCNCC1)c1ccc(F)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][=C][C][O][C][=Branch1][C][=O][O][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][=Branch1][N][O][C][C][O][C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][Ring2][N][=N+1][=N-1][C][Branch2][Ring1][=N][O][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][C][C][C][C][C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][#Branch1][=C][O][P][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][N]" ], "smiles": [ "C=CCOC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(O[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])C(OC(=O)CC(CCCCCCCCC)OCc3ccccc3)C2OCc2ccccc2)OC(COCc2ccccc2)C1OP1(=O)OCc2ccccc2CO1" ] }

[ { "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 C=CCOC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(O[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])C(O)C2OCc2ccccc2)OC(COCc2ccccc2)C1OP1(=O)OCc2ccccc2CO1.CCCCCCCCCC(CC(=O)O)OCc1ccccc1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][C]" ], "smiles": [ "CCCCNc1cc2c(cc1Cl)C=C(C(=O)OCC)C(C(F)(F)F)O2" ] }

[ { "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": "CCCCN.CCOC(=O)C1=Cc2cc(Cl)c(F)cc2OC1C(F)(F)F", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=C][C][Branch2][Ring1][P][O][C][C][C][N][Branch1][C][C][C][=N][C][Branch1][=C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][C][=C][Ring1][#C][C][=C][C][=C][Ring2][Ring1][N][Ring2][Ring1][#C]" ], "smiles": [ "CCOC(=O)CC1CCc2cc(OCCCN(C)c3nc(Oc4cccc(OC)c4)ncc3C)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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>", "role": "user" }, { "content": "CCOC(=O)CC1CCc2cc(OCCCN(C)c3nc(Cl)ncc3C)ccc21.COc1cccc(O)c1", "role": "assistant" } ]

{ "selfies": [ "[C][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=C][C][C][Ring2][Ring1][=N]" ], "smiles": [ "Cc1nc2c([nH]1)-c1cc(Cl)ccc1N(C(=O)c1ccc(CNC(=O)C(C)C)c(C)c1)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": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be CC(C)C(=O)Cl.Cc1nc2c([nH]1)-c1cc(Cl)ccc1N(C(=O)c1ccc(CN)c(C)c1)CC2 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][C][Branch1][C][C][=N][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][Ring1][#C]" ], "smiles": [ "Cc1cc(C)nc(Oc2ccc(N)cc2)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": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?", "role": "user" }, { "content": "Cc1cc(C)nc(Oc2ccc([N+](=O)[O-])cc2)n1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=Branch1][C][=O][O][C]" ], "smiles": [ "COCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC" ] }

[ { "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: CO.COCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O .", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][=C][C][=N][Ring1][P][C][C][Ring2][Ring1][O]" ], "smiles": [ "CC(C)(C)OC(=O)N1CCC(CC(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1.Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ccn1", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][O][C][=C][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1]" ], "smiles": [ "CC(=O)Oc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1" ] }

[ { "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(=O)Cl.Cc1c2ccncc2c(C)c2c1[nH]c1ccc(O)cc12", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][Cl]" ], "smiles": [ "CCOC(=O)NCCOc1cc(Oc2ccccc2)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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.", "role": "user" }, { "content": "CCOC(=O)NCCCl.Oc1cc(Oc2ccccc2)ccc1Cl", "role": "assistant" } ]

{ "selfies": [ "[N][#C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][S][C][C][Ring1][=Branch1][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F]" ], "smiles": [ "N#Cc1ccc(N2C(=O)N(CCCC(=O)O)C3(CCSCC3)C2=O)cc1C(F)(F)F" ] }

[ { "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": "CCOC(=O)CCCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C12CCSCC2", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][O][B][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][O][C][Ring1][P][Branch1][C][C][C]" ], "smiles": [ "CC1(C)OB(c2ccc3c(c2)CCS3(=O)=O)OC1(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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.", "role": "user" }, { "content": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=S1(=O)CCc2cc(Br)ccc21", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch2][Branch1][C][C][=N][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][N][=C][Ring2][Ring2][Ring1]" ], "smiles": [ "COc1ncccc1-c1ccc(O)c(-c2nc3c(C)cc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)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 CN1CCN(CCc2ccc(N)cc2)CC1.COc1ncccc1-c1ccc(O)c(-c2nc3c(C)cc(C(=O)O)cc3[nH]2)c1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][N][Branch1][=Branch1][C][C][C][C][Cl][C][=Branch1][C][=O][N][=C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]" ], "smiles": [ "Cc1cn(CCCCCl)c(=O)nc1-c1cccnc1" ] }

[ { "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: Cc1c[nH]c(=O)nc1-c1cccnc1.ClCCCCBr .", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]" ], "smiles": [ "CCOC(=O)c1cc2cc(N)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": "What reactants could lead to the production of the following product? <molecule_2d>", "role": "user" }, { "content": "CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1", "role": "assistant" } ]

{ "selfies": [ "[C][C][N][C][C][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][N]" ], "smiles": [ "CCN1CCCOc2cc(N)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": "What reactants could lead to the production of the following product? <molecule_2d>", "role": "user" }, { "content": "CCN1CCCOc2cc([N+](=O)[O-])ccc21", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][O][F]" ], "smiles": [ "O=C(O)c1cc([N+](=O)[O-])c(F)c(F)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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: O=C(O)c1ccc(F)c(F)c1F.O=[N+]([O-])O .", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][O][Ring1][S][C][=C][Ring2][Ring1][#Branch1]" ], "smiles": [ "Cc1oc(-c2ccco2)nc1COc1ccc(Cc2nc(-c3ccccc3)c(CCC(=O)O)o2)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: COC(=O)CCc1oc(Cc2ccc(OCc3nc(-c4ccco4)oc3C)cc2)nc1-c1ccccc1 .", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][=Branch2]" ], "smiles": [ "COc1cc(C)c(Br)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: CI.Cc1cc(O)cc(C)c1Br .", "role": "assistant" } ]

{ "selfies": [ "[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring1][S][O][Ring2][Ring1][#Branch1]" ], "smiles": [ "CC(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)O2" ] }

[ { "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(=O)Nc1ccc2c(c1)C(=O)CC1(CCNCC1)O2.O=[N+]([O-])c1ccc(CBr)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][N+1][=Branch1][C][=O][O-1][O][Si][Branch1][C][C][Branch1][C][C][C]" ], "smiles": [ "CCC(NC(=O)OC(C)(C)C)C(C[N+](=O)[O-])O[Si](C)(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": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?", "role": "user" }, { "content": "CCC(NC(=O)OC(C)(C)C)C(O)C[N+](=O)[O-].C[Si](C)(C)Cl", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][C][Ring1][S]" ], "smiles": [ "O=C(Nc1ccc(CP(=O)(O)O)cc1)C1=Cc2cc(C3CCCCC3)ccc2CC1" ] }

[ { "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": "CCOP(=O)(Cc1ccc(NC(=O)C2=Cc3cc(C4CCCCC4)ccc3CC2)cc1)OCC", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][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(Cc1ccc(OC(F)(F)F)cc1)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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)Cc1ccc(OC(F)(F)F)cc1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=Branch1][C][=O][C][Branch1][C][Br][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C]" ], "smiles": [ "CCOC(=O)C(Br)c1ccc(S(=O)(=O)N2CCCCC2)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": "C1CCNCC1.CCOC(=O)C(Br)c1ccc(S(=O)(=O)Cl)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][O][=O]" ], "smiles": [ "CC(C)(C)OC(=O)Cn1c(=O)ccn(CC(=O)O)c1=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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "CC(C)(C)OC(=O)Cn1c(=O)ccn(CC(=O)OCc2ccccc2)c1=O", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][O][B][Branch2][Ring1][Ring1][C][=C][Branch1][Ring1][C][Br][C][=C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][O][C][Ring2][Ring1][C][Branch1][C][C][C]" ], "smiles": [ "CC1(C)OB(c2c(CBr)ccc3ccccc23)OC1(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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: Cc1ccc2ccccc2c1B1OC(C)(C)C(C)(C)O1.O=C1CCC(=O)N1Br .", "role": "assistant" } ]

{ "selfies": [ "[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]" ], "smiles": [ "O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(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": "Given the following product, please provide possible reactants. <molecule_2d>", "role": "user" }, { "content": "Possible reactant(s): O=[N+]([O-])c1cc(Cl)ccc1Cl.Oc1ccc(O)cc1 .", "role": "assistant" } ]

{ "selfies": [ "[O][C][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1]" ], "smiles": [ "OCCCNc1ccnc2cc(Cl)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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>", "role": "user" }, { "content": "Clc1ccc2c(Cl)ccnc2c1.NCCCO", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][C][N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][N][=C][Ring1][P]" ], "smiles": [ "CCCC(=O)NCc1ccc(N2CCN(C3CCCC3)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": "<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: CCCC(=O)Cl.NCc1ccc(N2CCN(C3CCCC3)CC2)nc1 .", "role": "assistant" } ]

{ "selfies": [ "[C][=C][O][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]" ], "smiles": [ "C1=COC(COCc2ccccc2)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: BrCc1ccccc1.OCC1CCC=CO1 .", "role": "assistant" } ]

{ "selfies": [ "[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C]" ], "smiles": [ "CS(=O)(=O)c1ccc(Oc2ccc(Cl)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": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>", "role": "user" }, { "content": "CS(=O)(=O)c1ccc(Cl)cc1.Oc1ccc(Cl)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][C][Branch2][=Branch1][#Branch2][N][Branch2][Ring1][#C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring1][S][C][=Branch1][C][=O][C][N][C][Branch1][#C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][C][Ring2][Ring2][S]" ], "smiles": [ "COC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3ccc(F)cc3F)nc(=O)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": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>", "role": "user" }, { "content": "COC(=O)C(C)(C)N1CCC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1.O=C(O)Cn1c(CCc2ccc(F)cc2F)nc(=O)c2ccccc21", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch1][C][O][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][O]" ], "smiles": [ "O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .", "role": "user" }, { "content": "The potential reactants: CCOC(=O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)cc2)c1 .", "role": "assistant" } ]

{ "selfies": [ "[C][N][C][=Branch1][C][=O][C][Branch1][C][F][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=N][C][=Ring1][#Branch2][Ring2][Ring1][=Branch2]" ], "smiles": [ "Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21" ] }

[ { "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 Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)[nH]cnc21.OCCBr .", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch1][C][O][C][C][C][C][Ring1][Ring2][C][Branch1][C][F][F]" ], "smiles": [ "O=C(O)C1CCC1C(F)F" ] }

[ { "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)C1CCC1C(F)F .", "role": "assistant" } ]

{ "selfies": [ "[C][C][=N][N][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][S][Ring1][S][O][Ring2][Ring1][#Branch2]" ], "smiles": [ "Cc1nnc(CNC(=O)Cc2nc3ccc(-c4ccc(F)cc4)cc3s2)o1" ] }

[ { "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)Cc1nc2ccc(-c3ccc(F)cc3)cc2s1.Cc1nnc(CN)o1", "role": "assistant" } ]

{ "selfies": [ "[C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][C][C][Ring1][=Branch1][=O]" ], "smiles": [ "CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)ccc2c1OCCC2=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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "CCCCCCCCCCC(C)(C)C(=O)Cl.COc1ccc2c(c1N)OCCC2=O", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=N][=Branch1][C][=O][=O]" ], "smiles": [ "CC(C)(C)N1C(=O)C(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)=C(c2ccccc2)S1(=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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "CC(C)(C)N1C(=O)C(NC2CCNCC2)=C(c2ccccc2)S1(=O)=O.N#Cc1ccc(C(=O)Cl)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][N][C][C][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring1][P]" ], "smiles": [ "CN1CCC(Oc2cc(N)cc(C(F)(F)F)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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>", "role": "user" }, { "content": "CN1CCC(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)C1", "role": "assistant" } ]

{ "selfies": [ "[N][C][=N][C][Branch2][Ring2][Branch2][N][C][C][C][N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][P][N+1][=Branch1][C][=O][O-1]" ], "smiles": [ "Nc1nc(NCCCn2cc(-c3ccc(Cl)cc3Cl)cc2C(=O)NCCN2CCCC2)ccc1[N+](=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": "Can you list the reactants that might result in the chemical product <molecule_2d> ?", "role": "user" }, { "content": "NCCN1CCCC1.Nc1nc(NCCCn2cc(-c3ccc(Cl)cc3Cl)cc2C(=O)O)ccc1[N+](=O)[O-]", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][C][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][=N]" ], "smiles": [ "CC(C)(C)c1ccc(CN(CCc2ccc(Cl)cc2)C(=O)c2ccc(F)c3cc[nH]c23)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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "CC(C)(C)c1ccc(CNCCc2ccc(Cl)cc2)cc1.O=C(O)c1ccc(F)c2cc[nH]c12", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C][Branch1][C][C][C]" ], "smiles": [ "COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Cl)cnn1C(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": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>", "role": "user" }, { "content": "COc1ccc(N)cc1-c1c(Cl)cnn1C(C)C.O=C=Nc1ccc(Cl)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1]" ], "smiles": [ "CC(O)c1ccccc1S(=O)(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1" ] }

[ { "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: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC(O)c1ccccc1S(=O)(=O)c1ccc2cc(Br)ccc2c1 .", "role": "assistant" } ]

{ "selfies": [ "[C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]" ], "smiles": [ "C=C(C)C(=O)Nc1ccc([N+](=O)[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": "Given the following product, please provide possible reactants. <molecule_2d>", "role": "user" }, { "content": "Possible reactant(s): C=C(C)C(=O)Cl.Nc1ccc([N+](=O)[O-])cc1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][#C][N][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][S][Ring2][Ring1][=Branch2]" ], "smiles": [ "CC(C)(C)C(=O)OCc1cccc(Cl)c1NC(=O)c1cnc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)s1" ] }

[ { "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)C(=O)Cl.O=C(Nc1c(Cl)cccc1CO)c1cnc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)s1", "role": "assistant" } ]

{ "selfies": [ "[C][C][NH1][C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring1][S][Ring2][Ring1][Ring2][=C][Branch1][C][C][C][=Ring2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=N][Ring1][Branch1]" ], "smiles": [ "Cc1[nH]c(C=C2C(=O)Nc3cccc(-c4cccc(C(F)(F)F)c4)c32)c(C)c1C(=O)NCCn1ccnn1" ] }

[ { "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): Cc1[nH]c(C=O)c(C)c1C(=O)NCCn1ccnn1.O=C1Cc2c(cccc2-c2cccc(C(F)(F)F)c2)N1 .", "role": "assistant" } ]

{ "selfies": [ "[N][#C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=N][C][=C][Ring2][Ring1][Ring2][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][#C]" ], "smiles": [ "N#Cc1ccc(-c2nc(NCCNc3ccc(C(F)(F)F)cn3)ncc2-c2ncc[nH]2)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 FC(F)(F)c1ccc(Cl)nc1.N#Cc1ccc(-c2nc(NCCN)ncc2-c2ncc[nH]2)cc1 .", "role": "assistant" } ]

{ "selfies": [ "[C][N][N][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]" ], "smiles": [ "Cn1ncc(C=CC(=O)Nc2ccc(CC(=O)O)cc2)c1-c1ccc(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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "CCOC(=O)Cc1ccc(NC(=O)C=Cc2cnn(C)c2-c2ccc(F)cc2)cc1", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][=C][Ring2][Ring1][Ring1][O]" ], "smiles": [ "Cc1c(C(=O)c2ccc(F)cc2)cnc(C(=O)NO)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": "Do retrosynthesis with the product <molecule_2d> .", "role": "user" }, { "content": "OK. The reactants may be Cc1c(C(=O)c2ccc(F)cc2)cnc(C(=O)NO)c1OCc1ccccc1 .", "role": "assistant" } ]

{ "selfies": [ "[C][N][C][=N][C][Branch2][Branch1][N][N][C][=C][C][Branch2][Ring2][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][N][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][F][=C][Ring1][O][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch1][C][O][=C][N][Branch1][C][C][C][Ring2][Ring1][#C][=O][=C][Ring2][Ring2][=Branch1]" ], "smiles": [ "Cn1cnc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=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": "CC(=O)OCc1c(-c2cc(Nc3cn(C)cn3)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O", "role": "assistant" } ]

{ "selfies": [ "[C][C][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=C][C][=C][NH1][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C]" ], "smiles": [ "Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cccc(N4CCNCC4)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 identify the reactant(s) that might result in the given product <molecule_2d> ?", "role": "user" }, { "content": "Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc12", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][F]" ], "smiles": [ "COC(=O)c1ccc(OC)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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "CO.COc1ccc(C(=O)O)c(F)c1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][NH1][C][=C][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C]" ], "smiles": [ "COc1cc2[nH]ccc2c2c1OCCN(C(=O)OC(C)(C)C)C2C" ] }

[ { "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(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1cc2[nH]ccc2c2c1OCCNC2C", "role": "assistant" } ]

{ "selfies": [ "[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]" ], "smiles": [ "CCOC(=O)C(C)(C)Cc1nc2cc(O)ccc2n1Cc1ccc(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": "<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)C(C)(C)Cc1nc2cc(OC)ccc2n1Cc1ccc(Br)cc1 .", "role": "assistant" } ]

{ "selfies": [ "[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring2][C][=C][NH1][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][Ring1][P][C][C][Ring2][Ring1][#Branch2]" ], "smiles": [ "CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc(C=O)cc4)cc23)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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>", "role": "user" }, { "content": "CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc(CO)cc4)cc23)CC1", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Branch1][C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring2][Ring1]" ], "smiles": [ "Cc1ccccc1N1CCN(c2cc(Cl)c(C(=O)NCc3cccc(CN(C)C)c3)cc2NC(=O)c2ccco2)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": "CN(C)Cc1cccc(CN)c1.Cc1ccccc1N1CCN(c2cc(Cl)c(C(=O)O)cc2NC(=O)c2ccco2)CC1", "role": "assistant" } ]

{ "selfies": [ "[C][C][=C][C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][=C][N][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N]" ], "smiles": [ "Cc1cc(Nc2ncnc3cnc(F)cc23)ccc1OC1CCN(C(=O)C2CCCC2)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": "Cc1cc(Nc2ncnc3cnc(F)cc23)ccc1OC1CCNCC1.O=C(Cl)C1CCCC1", "role": "assistant" } ]

{ "selfies": [ "[C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]" ], "smiles": [ "CN(C)CC(=O)Nc1ccc(Cl)c([N+](=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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>", "role": "user" }, { "content": "CN(C)CC(=O)Cl.Nc1ccc(Cl)c([N+](=O)[O-])c1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][S][C][=Ring1][N][C][C][C][=Branch1][C][=O][O]" ], "smiles": [ "COc1cc(Cl)ccc1-c1c(-c2ccc(O)cc2)csc1CCC(=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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>", "role": "user" }, { "content": "COCOc1ccc(-c2csc(CCC(=O)O)c2-c2ccc(Cl)cc2OC)cc1", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch1][C][O][C][N][C][C][C][C][C][Ring1][=Branch1]" ], "smiles": [ "O=C(O)CN1CCCCC1" ] }

[ { "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)CN1CCCCC1", "role": "assistant" } ]

{ "selfies": [ "[C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N]" ], "smiles": [ "COC(=O)C(C)CNc1cc(Br)ccc1N" ] }

[ { "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)C(C)CNc1cc(Br)ccc1[N+](=O)[O-]", "role": "assistant" } ]

{ "selfies": [ "[N][C][=Branch1][C][=O][C][N][C][C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][=C]" ], "smiles": [ "NC(=O)CN1CCC(C(=O)N2CCN3C(=O)OC(c4ccccc4)(c4ccccc4)C3C2)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": "NC(=O)CCl.O=C(C1CCNCC1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1", "role": "assistant" } ]

{ "selfies": [ "[O][=C][Branch2][Ring2][=Branch2][N][C][Branch2][Ring1][#C][C][C][=C][C][=C][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl]" ], "smiles": [ "O=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cncc1Cl" ] }

[ { "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(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cncc1Cl .", "role": "assistant" } ]