id
int64 0
129k
| molecules
dict | messages
listlengths 3
3
| ground_truth
stringclasses 1
value |
|---|---|---|---|
200 | {
"selfies": [
"[C][C][O][P][=Branch1][C][=O][Branch2][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][O][C][C]"
],
"smiles": [
"CCOP(=O)(COS(=O)(=O)c1c(C)cccc1Cl)OCC"
]
} | [
{
"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": "CCOP(=O)(CO)OCC.Cc1cccc(Cl)c1S(=O)(=O)Cl",
"role": "assistant"
}
] | |
201 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][Ring1][O]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)OC1CN(c2ccc(N)nc2)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)[Si](C)(C)OC1CN(c2ccc([N+](=O)[O-])nc2)C1",
"role": "assistant"
}
] | |
202 | {
"selfies": [
"[C][C][Branch1][C][C][Si][Branch1][=C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][Cl][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)[Si](Oc1ccc(I)cc1Cl)(C(C)C)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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CC(C)[Si](Cl)(C(C)C)C(C)C.Oc1ccc(I)cc1Cl",
"role": "assistant"
}
] | |
203 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][O][C][C][C][N][C][C][Ring1][Branch1][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"COc1ccc(CN2OCC3CNCC32c2cccnc2)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 COc1ccc(CN2OCC3CN(C(=O)OC(C)(C)C)CC32c2cccnc2)cc1 .",
"role": "assistant"
}
] | |
204 | {
"selfies": [
"[C][C][=C][C][Branch2][Branch1][#Branch2][C][O][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring2][=Branch2]"
],
"smiles": [
"Cc1cc(COc2ccc(S(=O)(=O)NC3CN(C(=O)OC(C)(C)C)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1"
]
} | [
{
"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(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CC1N.Cc1cc(COc2ccc(S(=O)(=O)Cl)cc2)c2ccccc2n1 .",
"role": "assistant"
}
] | |
205 | {
"selfies": [
"[C][Si][Branch1][C][C][Branch1][C][C][C][C][O][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][=C][Ring1][N][C][N][Branch1][=Branch1][C][C][C][C][N][C][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2]"
],
"smiles": [
"C[Si](C)(C)CCOCn1c(-c2ccc(F)cc2)cnc1CN(CCCCN)C1CCCc2cccnc21"
]
} | [
{
"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[Si](C)(C)CCOCn1c(-c2ccc(F)cc2)cnc1CN(CCCCN1C(=O)c2ccccc2C1=O)C1CCCc2cccnc21 .",
"role": "assistant"
}
] | |
206 | {
"selfies": [
"[C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][C][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]"
],
"smiles": [
"CC(=O)NCC1CN(C(=O)OC(C)(C)C)CCOC1c1ccc(Cl)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": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "CC(=O)Cl.CC(C)(C)OC(=O)N1CCOC(c2ccc(Cl)c(Cl)c2)C(CN)C1",
"role": "assistant"
}
] | |
207 | {
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=N][C][=N][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N][=C][O][C][Ring2][Ring1][Branch1][=Ring1][P][C][Branch1][C][F][=C][Ring2][Ring1][=N]"
],
"smiles": [
"CS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(S(=O)(=O)C5CC5)CC4)coc23)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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCNCC4)coc23)c(F)c1.O=S(=O)(Cl)C1CC1",
"role": "assistant"
}
] | |
208 | {
"selfies": [
"[C][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N]"
],
"smiles": [
"CN1CCC(c2ccc(Br)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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be Brc1ccc(C2CCNC2)cc1.C=O .",
"role": "assistant"
}
] | |
209 | {
"selfies": [
"[O][=C][Branch1][C][O][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][N][=O][C][C][S][Ring1][#C]"
],
"smiles": [
"O=C(O)c1c2n(c3ccc(Cl)c(Cl)c3c1=O)CCS2"
]
} | [
{
"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)c1c2n(c3ccc(Cl)c(Cl)c3c1=O)CCS2",
"role": "assistant"
}
] | |
210 | {
"selfies": [
"[C][N][C][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][S]"
],
"smiles": [
"CN1CCC(N(C)c2nc3ccccc3[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": "<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: CNC1CCN(C)C1.Clc1nc2ccccc2[nH]1 .",
"role": "assistant"
}
] | |
211 | {
"selfies": [
"[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Ring1][Ring1]"
],
"smiles": [
"O=C(Cc1ccc(F)cc1)NC1CC1"
]
} | [
{
"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": "NC1CC1.O=C(O)Cc1ccc(F)cc1",
"role": "assistant"
}
] | |
212 | {
"selfies": [
"[C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][#Branch2][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][F][C][C][=Branch1][C][=O][N][Ring2][Ring1][#C]"
],
"smiles": [
"CC1=C(C(=O)Nc2cc(C)c3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2F)CC(=O)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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CC1=C(C(=O)O)C(c2ccc(C(F)(F)F)cc2F)CC(=O)N1.Cc1cc(N)cc2cn[nH]c12",
"role": "assistant"
}
] | |
213 | {
"selfies": [
"[C][C][=Branch2][Ring1][#C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=Branch1][C][=O][O][S][Ring1][=C][C][=C][S][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][O]"
],
"smiles": [
"CC(=NNC(=O)c1ccc(C(=O)N(C)CCC(=O)O)s1)c1csc(-c2ccc(C(F)(F)F)cc2)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": "<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(=NNC(=O)c1ccc(C(=O)N(C)CCC(=O)OC(C)(C)C)s1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O .",
"role": "assistant"
}
] | |
214 | {
"selfies": [
"[C][C][C][C][N][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CCCCN1CCC(NC(=O)C(=O)c2cn(C(C)C)c3ccccc23)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": "CC(C)n1cc(C(=O)C(=O)NC2CCNCC2)c2ccccc21.CCCCBr",
"role": "assistant"
}
] | |
215 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][Ring1][P][=O]"
],
"smiles": [
"COC(=O)C(CC=O)N1CCN(c2cccc(C(F)(F)F)c2)CCC1=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": "COC(=O)C(CCO)N1CCN(c2cccc(C(F)(F)F)c2)CCC1=O",
"role": "assistant"
}
] | |
216 | {
"selfies": [
"[C][C][=C][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][O][Ring1][=N]"
],
"smiles": [
"Cc1cnc(-c2cccc(CO)c2)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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: Cc1cnc(-c2cccc(C(=O)O)c2)o1 .",
"role": "assistant"
}
] | |
217 | {
"selfies": [
"[C][C][C][N][N][=C][C][Branch1][C][Cl][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCCn1nc2c(Cl)cccc2c1-c1ccc(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: CCCn1nc2c(Cl)cccc2c1-c1ccc(OC)cc1 .",
"role": "assistant"
}
] | |
218 | {
"selfies": [
"[C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=C][N][=C][Ring1][=C][S][Ring1][P]"
],
"smiles": [
"CCc1cc2c(O)c(C(=O)OCC(C)C)cnc2s1"
]
} | [
{
"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)CO.CCc1cc2c(O)c(C(=O)O)cnc2s1",
"role": "assistant"
}
] | |
219 | {
"selfies": [
"[O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1]"
],
"smiles": [
"O=C(O)c1ccc2c(c1)CCCN2C(=O)OCc1cccnc1"
]
} | [
{
"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)c1ccc2c(c1)CCCN2C(=O)OCc1cccnc1",
"role": "assistant"
}
] | |
220 | {
"selfies": [
"[C][C][C][C][O][C][=C][Branch1][Ring1][O][C][C][=C][C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Ring1]"
],
"smiles": [
"CCCCOc1c(OC)ccc2cc(CNC(=O)Nc3ccc(F)cc3)c(=O)[nH]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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CCCCOc1c(OC)ccc2cc(CN)c(=O)[nH]c12.O=C=Nc1ccc(F)cc1",
"role": "assistant"
}
] | |
221 | {
"selfies": [
"[C][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][N][Branch1][Branch1][C][C][C][N][C][C][Ring1][S]"
],
"smiles": [
"Cn1c2c(c3ccccc31)CN(CCCN)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": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "Cn1c2c(c3ccccc31)CN(CCC#N)CC2",
"role": "assistant"
}
] | |
222 | {
"selfies": [
"[C][C][C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][O][C][C][=N][N][Ring2][Ring1][#C][Ring2][Ring1][O]"
],
"smiles": [
"CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12"
]
} | [
{
"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": "CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.CCN1CCNCC1",
"role": "assistant"
}
] | |
223 | {
"selfies": [
"[C][N][Branch1][C][C][C][=C][C][NH1][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring1][O][C][=N][Ring1][#C]"
],
"smiles": [
"CN(C)c1cc2[nH]cc(C3CCNCC3)c2cn1"
]
} | [
{
"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)c1cc2[nH]cc(C3CCN(C(=O)OC(C)(C)C)CC3)c2cn1",
"role": "assistant"
}
] | |
224 | {
"selfies": [
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2]"
],
"smiles": [
"CCN(C(C)=O)c1ccc(F)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": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "CC(=O)O.CCNc1ccc(F)c(Cl)c1",
"role": "assistant"
}
] | |
225 | {
"selfies": [
"[C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch2][Ring1][S][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][S][Ring2][Ring1][P]"
],
"smiles": [
"CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)c2cccc(C(=O)O)c2)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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)c2cccc(C(=O)OC)c2)s1",
"role": "assistant"
}
] | |
226 | {
"selfies": [
"[C][O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1]"
],
"smiles": [
"CON1CCC(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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be CON1CCC(=O)CC1 .",
"role": "assistant"
}
] | |
227 | {
"selfies": [
"[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][I][=C][N][Branch1][=Branch1][C][C][C][C][Cl][C][Ring1][=N][=O]"
],
"smiles": [
"O=C(c1ccccc1)n1c(=O)c(I)cn(CCCCCl)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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "ClCCCCBr.O=C(c1ccccc1)n1c(=O)[nH]cc(I)c1=O",
"role": "assistant"
}
] | |
228 | {
"selfies": [
"[C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Branch1][=Branch1][C][C][C][C][Cl][C][=Branch1][C][=O][N][=Ring1][N]"
],
"smiles": [
"Cc1ncccc1-c1ccn(CCCCCl)c(=O)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 list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "Cc1ncccc1-c1cc[nH]c(=O)n1.ClCCCCBr",
"role": "assistant"
}
] | |
229 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][=Ring1][S][C][#N]"
],
"smiles": [
"COC(=O)C(CNC(=O)c1cccs1)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C#N"
]
} | [
{
"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(CN)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C#N.O=C(O)c1cccs1",
"role": "assistant"
}
] | |
230 | {
"selfies": [
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C]"
],
"smiles": [
"O=[N+]([O-])c1ccc(OCc2ccccc2)c(C(F)(F)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(F)c(C(F)(F)F)c1.OCc1ccccc1",
"role": "assistant"
}
] | |
231 | {
"selfies": [
"[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=C][Ring1][#C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]"
],
"smiles": [
"Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(NC(=O)Nc2ccccc2)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": "COC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(NC(=O)Nc3ccccc3)cc2)c1C",
"role": "assistant"
}
] | |
232 | {
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][Ring2][Ring1][#C]"
],
"smiles": [
"CCCCCCCCCCCCCCCCCCCCCCOc1ccc(CO)c(OCCCCCCCCCCCCCCCCCCCCCC)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": "CCCCCCCCCCCCCCCCCCCCCCOc1ccc(C=O)c(OCCCCCCCCCCCCCCCCCCCCCC)c1",
"role": "assistant"
}
] | |
233 | {
"selfies": [
"[C][O][C][C][=N][N][C][Branch1][C][Br][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][#Branch2][N]"
],
"smiles": [
"COCc1nn2c(Br)cccc2c1N"
]
} | [
{
"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): COCc1nn2c(Br)cccc2c1[N+](=O)[O-] .",
"role": "assistant"
}
] | |
234 | {
"selfies": [
"[C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=N][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCC(=O)NC1CN(C(=O)OC(C)(C)C)CCC1(O)c1ccc(Cl)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": "CC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)cc2)C(N)C1.CCC(=O)Cl",
"role": "assistant"
}
] | |
235 | {
"selfies": [
"[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N]"
],
"smiles": [
"CCCCCCCCC(=O)OCc1cc([N+](=O)[O-])cc([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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CCCCCCCCC(=O)Cl.O=[N+]([O-])c1cc(CO)cc([N+](=O)[O-])c1",
"role": "assistant"
}
] | |
236 | {
"selfies": [
"[C][N][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]"
],
"smiles": [
"Cn1cc(NC(=O)CC2c3ccccc3-c3ccccc32)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): Cn1cc(NC(=O)CC2c3ccccc3-c3ccccc32)cc1C(=O)[O-] .",
"role": "assistant"
}
] | |
237 | {
"selfies": [
"[C][O][C][C][C][C][C][O][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][=C]"
],
"smiles": [
"COCCCCCOC1CCN(c2ccc(C#N)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": "COCCCCCOC1CCNCC1.N#Cc1ccc(F)cc1",
"role": "assistant"
}
] | |
238 | {
"selfies": [
"[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][O][N][=C][Ring1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1]"
],
"smiles": [
"O=C(Nc1ccc(F)c(Cl)c1)c1nonc1CCCN1CCOCC1"
]
} | [
{
"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): C1COCCN1.CS(=O)(=O)OCCCc1nonc1C(=O)Nc1ccc(F)c(Cl)c1 .",
"role": "assistant"
}
] | |
239 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][=Branch1][C][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=N][=O][=C][Ring2][Ring2][Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CCCN4C(=O)Cc5ccccc54)CC3)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(C)(C)OC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)c1.O=C1Cc2ccccc2N1CCCCl",
"role": "assistant"
}
] | |
240 | {
"selfies": [
"[N][C][C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N][C][C][Ring2][Ring1][Ring2]"
],
"smiles": [
"NC1CCN(CCn2c(=O)cnc3cc(F)ccc32)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: CC(C)(C)OC(=O)NC1CCN(CCn2c(=O)cnc3cc(F)ccc32)CC1 .",
"role": "assistant"
}
] | |
241 | {
"selfies": [
"[N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][O]"
],
"smiles": [
"Nc1ccc(Cl)c(S(=O)(=O)Nc2ccncc2)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": "<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=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccncc2)c1O .",
"role": "assistant"
}
] | |
242 | {
"selfies": [
"[C][C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=C][Branch1][C][C][C][Branch1][=N][N][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][=N][N][C][=C][N][=C][Ring2][Ring1][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CCOc1ccc(Nc2c(C)c(NC3CCC(N)CC3)nn3ccnc23)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": "CCOc1ccc(Nc2c(C)c(Cl)nn3ccnc23)cc1.NC1CCC(N)CC1",
"role": "assistant"
}
] | |
243 | {
"selfies": [
"[C][=C][C][C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"C=CCC(CN(C)C(=O)c1cc(Cl)cc(Cl)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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "C=CCC(CNC)c1ccc(F)cc1.O=C(Cl)c1cc(Cl)cc(Cl)c1",
"role": "assistant"
}
] | |
244 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][Branch1][C][C][C][N][C][C][Ring1][S]"
],
"smiles": [
"CC(=O)OC1(c2ccccc2)CCN(CCCN)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)OC1(c2ccccc2)CCN(CCCNC(=O)OCc2ccccc2)CC1",
"role": "assistant"
}
] | |
245 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1]"
],
"smiles": [
"CC(C)(C)c1ccccc1N1CCN(C(=O)c2ccc(OCC(=O)O)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): COC(=O)COc1ccc(C(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)cc1 .",
"role": "assistant"
}
] | |
246 | {
"selfies": [
"[N][C][=C][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][C][O]"
],
"smiles": [
"Nc1cc(Cl)ncc1CO"
]
} | [
{
"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)c1cnc(Cl)cc1N",
"role": "assistant"
}
] | |
247 | {
"selfies": [
"[C][N][C][=C][C][Branch1][Branch2][C][C][C][Ring1][Ring1][C][=O][=C][C][=C][C][Ring1][O][=N][Ring1][=C]"
],
"smiles": [
"Cn1cc2c(C3CC3C=O)cccc2n1"
]
} | [
{
"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: Cn1cc2c(C3CC3CO)cccc2n1 .",
"role": "assistant"
}
] | |
248 | {
"selfies": [
"[C][N][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1]"
],
"smiles": [
"Cn1c(-c2cc(N3CCNCC3)ccc2F)nc2ccccc21"
]
} | [
{
"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": "Cn1c(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2F)nc2ccccc21",
"role": "assistant"
}
] | |
249 | {
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][N][Branch1][Branch2][C][C][C][C][C][C][N][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][=C]"
],
"smiles": [
"CS(=O)(=O)Nc1ccc(CCN(CCCCCCN)CCOc2ccc(NS(C)(=O)=O)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CS(=O)(=O)Nc1ccc(CCN(CCCCCCN2C(=O)c3ccccc3C2=O)CCOc2ccc(NS(C)(=O)=O)cc2)cc1 .",
"role": "assistant"
}
] | |
250 | {
"selfies": [
"[N][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][N][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C]"
],
"smiles": [
"Nc1cccc2c(Oc3cc(C(F)(F)F)ccc3F)nccc12"
]
} | [
{
"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=[N+]([O-])c1cccc2c(Oc3cc(C(F)(F)F)ccc3F)nccc12",
"role": "assistant"
}
] | |
251 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch2][Ring2][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][=N][=C][C][NH1][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][=Ring1][S][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][=C][Ring2][Ring2][C]"
],
"smiles": [
"COc1cccc(-c2cccc3c2C(=Cc2[nH]c(C)c(C(=O)NCCN4CCCC4)c2C)C(=O)N3)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: COc1cccc(-c2cccc3c2CC(=O)N3)c1.Cc1[nH]c(C=O)c(C)c1C(=O)NCCN1CCCC1 .",
"role": "assistant"
}
] | |
252 | {
"selfies": [
"[O][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][C][Ring1][P]"
],
"smiles": [
"OC1CN(c2ccc3nnc(C(F)(F)F)n3n2)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: FC(F)(F)c1nnc2ccc(Cl)nn12.OC1CNC1 .",
"role": "assistant"
}
] | |
253 | {
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][C][=N][N][Branch2][Ring1][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][O][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][Branch1]"
],
"smiles": [
"CC(=O)Nc1ccc(S(=O)(=O)NCc2cc3c(ccc4cnn(CC(C)NC(=O)OCc5ccccc5)c43)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": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CC(Cn1ncc2ccc3oc(CN)cc3c21)NC(=O)OCc1ccccc1",
"role": "assistant"
}
] | |
254 | {
"selfies": [
"[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"O=C(O)c1cc(N2CCNCC2)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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "C1CNCCN1.O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]",
"role": "assistant"
}
] | |
255 | {
"selfies": [
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][O][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C][C]"
],
"smiles": [
"COc1ccccc1-c1ccc(C(=O)N2Cc3ccc(C(=O)N(C)CC(O)CO)n3Cc3ccccc32)cc1C"
]
} | [
{
"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": "CNCC(O)CO.COc1ccccc1-c1ccc(C(=O)N2Cc3ccc(C(=O)O)n3Cc3ccccc32)cc1C",
"role": "assistant"
}
] | |
256 | {
"selfies": [
"[C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch2]"
],
"smiles": [
"CCc1ccc(Nc2nc(OCc3ccccc3)ccc2[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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "CCc1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1.OCc1ccccc1",
"role": "assistant"
}
] | |
257 | {
"selfies": [
"[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=N][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=N]"
],
"smiles": [
"CC1(C)CCC(C)(C)c2cc(C(F)(F)C(=O)Nc3ccc(C(=O)NO)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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be CC1(C)CCC(C)(C)c2cc(C(F)(F)C(=O)Nc3ccc(C(=O)O)cc3)ccc21.NO .",
"role": "assistant"
}
] | |
258 | {
"selfies": [
"[C][C][C][N][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Ring1][O]"
],
"smiles": [
"CCCN(CC1CCN(S(C)(=O)=O)CC1)C1CCc2ccc(N)cc2C1"
]
} | [
{
"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": "CCCN(CC1CCN(S(C)(=O)=O)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1",
"role": "assistant"
}
] | |
259 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][C][O][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"COc1ccc(-c2ccc(OCCCCCCO)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): COc1ccc(-c2ccc(O)cc2)cc1.OCCCCCCBr .",
"role": "assistant"
}
] | |
260 | {
"selfies": [
"[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][NH1][N][=C][C][Ring1][=N][=Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"CNC(=O)c1ccc(-c2cc(C(F)(F)F)cc3[nH]ncc23)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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CN.COc1cc(C(=O)O)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12",
"role": "assistant"
}
] | |
261 | {
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]"
],
"smiles": [
"CS(=O)(=O)OC(CNC(=O)OCc1ccccc1)COc1ccc(C#N)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": "CS(=O)(=O)Cl.N#Cc1ccc(OCC(O)CNC(=O)OCc2ccccc2)cc1",
"role": "assistant"
}
] | |
262 | {
"selfies": [
"[C][N][C][C][C][Branch2][Ring2][Branch2][C][C][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][Ring1][C][#N][=N][C][NH1][C][=C][C][Ring1][O][=Ring1][Branch1][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=C]"
],
"smiles": [
"CN1CCC(CCNc2ccc(-c3nc(C#N)nc4[nH]ccc34)cc2C(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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CN1CCC(CCN)CC1.N#Cc1nc(-c2ccc(F)c(C(F)(F)F)c2)c2cc[nH]c2n1",
"role": "assistant"
}
] | |
263 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring2][Branch1]"
],
"smiles": [
"COC(=O)C1CCCN1c1ccc(NC(=O)C2NC(CC(C)(C)C)C(C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)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": "CC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F.COC(=O)C1CCCN1c1ccc(N)cc1",
"role": "assistant"
}
] | |
264 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S]"
],
"smiles": [
"Cc1ccccc1C1(OCC2CC2)CN(C(=O)OC(C)(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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "BrCC1CC1.Cc1ccccc1C1(O)CN(C(=O)OC(C)(C)C)C1",
"role": "assistant"
}
] | |
265 | {
"selfies": [
"[C][O][C][C][O][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1]"
],
"smiles": [
"COCCOc1cccc(F)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): COCCO.Fc1cccc(F)n1 .",
"role": "assistant"
}
] | |
266 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][S][C]"
],
"smiles": [
"COc1ccc(N)cc1CSC"
]
} | [
{
"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": "COc1ccc([N+](=O)[O-])cc1CSC",
"role": "assistant"
}
] | |
267 | {
"selfies": [
"[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]"
],
"smiles": [
"O=C(Nc1ccc(Cl)cc1)c1cccnc1SCc1ccnc2ccccc12"
]
} | [
{
"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: Nc1ccc(Cl)cc1.O=C(O)c1cccnc1SCc1ccnc2ccccc12 .",
"role": "assistant"
}
] | |
268 | {
"selfies": [
"[C][C][Branch1][C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring1][=N]"
],
"smiles": [
"CC(C)(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CC(C)(C(=O)O)n1ccc2ccc(C(F)(F)F)cc21.O=C1CNCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1",
"role": "assistant"
}
] | |
269 | {
"selfies": [
"[O][=C][Branch2][Ring1][O][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][O][C][C][C][C][C][Ring1][P][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"O=C(CC1(CNC(=O)OC2CCCC2O)CCCCC1)OCc1ccccc1"
]
} | [
{
"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=C(O)CC1(CNC(=O)OC2CCCC2O)CCCCC1.OCc1ccccc1",
"role": "assistant"
}
] | |
270 | {
"selfies": [
"[C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][F][=C][C][=N][C][=C][Branch1][C][F][C][Ring1][#C][=C][Ring1][#Branch1][Ring1][=N][C][=C][Ring2][Ring1][O]"
],
"smiles": [
"Cc1ccc(S(=O)(=O)OCC2(O)Cn3c(=O)c(F)cc4ncc(F)c2c43)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: Cc1ccc(S(=O)(=O)Cl)cc1.O=c1c(F)cc2ncc(F)c3c2n1CC3(O)CO .",
"role": "assistant"
}
] | |
271 | {
"selfies": [
"[C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][S][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CN(C)C1(c2ccccc2)CCC(NCc2c[nH]c3ccccc23)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": "CN(C)C1(c2ccccc2)CCC(=O)CC1.NCc1c[nH]c2ccccc12",
"role": "assistant"
}
] | |
272 | {
"selfies": [
"[C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Ring1][=Branch2][N][=C][Ring2][Ring1][#Branch1][N][Ring2][Ring1][=N][C][C][C][C][C][Ring1][Branch1]"
],
"smiles": [
"CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)c4c3OC(CN(C)C)C4)nc2N1C1CCCC1"
]
} | [
{
"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": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)OCc4ccccc4)c4c3OC(CN(C)C)C4)nc2N1C1CCCC1",
"role": "assistant"
}
] | |
273 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCC(C(=O)c2ccccc2)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": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=C(c1ccccc1)C1CCNCC1",
"role": "assistant"
}
] | |
274 | {
"selfies": [
"[C][C][=Branch2][Ring1][Branch1][=N][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CC(=NOc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1NS(=O)(=O)C(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": "<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)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.NOc1cccc(C(F)(F)F)c1 .",
"role": "assistant"
}
] | |
275 | {
"selfies": [
"[Cl][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][C][Ring1][Branch1]"
],
"smiles": [
"Clc1cc(Br)ccc1OC1CCCC1"
]
} | [
{
"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": "BrC1CCCC1.Oc1ccc(Br)cc1Cl",
"role": "assistant"
}
] | |
276 | {
"selfies": [
"[C][C][Branch1][C][C][O][B][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][C][Ring1][S][Branch1][C][C][C]"
],
"smiles": [
"CC1(C)OB(c2ccc(OC(F)F)cc2)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": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.FC(F)Oc1ccc(Br)cc1",
"role": "assistant"
}
] | |
277 | {
"selfies": [
"[C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=Branch1][C][=O][O]"
],
"smiles": [
"Cc1noc(-c2ccccc2)c1C(=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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CCOC(=O)c1c(C)noc1-c1ccccc1",
"role": "assistant"
}
] | |
278 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"COc1cccc(C(CNC(=O)Cc2c(Cl)cncc2Cl)C(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: COc1cccc(C(CN)C(C)C)c1.O=C(O)Cc1c(Cl)cncc1Cl .",
"role": "assistant"
}
] | |
279 | {
"selfies": [
"[O][=C][Branch1][C][O][C][C][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][C][=Ring1][N][C][Ring2][Ring1][C]"
],
"smiles": [
"O=C(O)C1CCCCc2c(-c3ccc(Cl)cc3)noc2C1"
]
} | [
{
"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)C1CCCCc2c(-c3ccc(Cl)cc3)noc2C1 .",
"role": "assistant"
}
] | |
280 | {
"selfies": [
"[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Cl][S][C][=Ring2][Ring1][Branch2][Ring2][Ring1][=C]"
],
"smiles": [
"CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3cc(C(=O)N4CCNCC4)ccc3Cl)sc1-2"
]
} | [
{
"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": "CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)ccc3Cl)sc1-2",
"role": "assistant"
}
] | |
281 | {
"selfies": [
"[O][=C][Branch1][C][O][C][Branch2][Ring2][O][O][C][=Branch1][C][=O][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][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"O=C(O)C(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(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": "<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(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F .",
"role": "assistant"
}
] | |
282 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O]"
],
"smiles": [
"COC(=O)c1cc(-c2ccc(F)cc2F)ccc1O"
]
} | [
{
"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.O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O .",
"role": "assistant"
}
] | |
283 | {
"selfies": [
"[C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][C][=N][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"CCCc1ccc(S(=O)(=O)Nc2ccc3nc(C)cnc3c2)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": "CCCc1ccc(S(=O)(=O)Cl)cc1.Cc1cnc2cc(N)ccc2n1",
"role": "assistant"
}
] | |
284 | {
"selfies": [
"[C][C][N][C][=C][Branch2][Ring1][P][C][=C][C][=N][C][NH1][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][#Branch2][=C][C][Ring2][Ring1][Ring1][=Ring1][#C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][=N][Ring2][Ring2][Branch2]"
],
"smiles": [
"CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(N)cc2)n1.O=C=Nc1ccccc1",
"role": "assistant"
}
] | |
285 | {
"selfies": [
"[C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][Cl][C][Branch1][C][O][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CC(c1ccc(NS(C)(=O)=O)cc1Cl)C(O)(c1ccnc(Cl)c1)C(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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CC(c1ccc(N)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.CS(=O)(=O)Cl",
"role": "assistant"
}
] | |
286 | {
"selfies": [
"[C][N][C][=C][C][Branch2][Ring2][=N][N][C][=N][C][=N][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=C][O][C][C][C][O][C][C][C][C][C][O][Ring1][=Branch1][C][=N][Ring1][P][C][=C][Ring2][Ring1][N][Ring2][Ring1][Branch2][=N][Ring2][Ring2][C]"
],
"smiles": [
"Cn1ccc(Nc2ncnc3ccc(Oc4ccc(OCCCOC5CCCCO5)cn4)cc23)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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be Cn1ccc(Nc2ncnc3ccc(O)cc23)n1.Fc1ccc(OCCCOC2CCCCO2)cn1 .",
"role": "assistant"
}
] | |
287 | {
"selfies": [
"[C][C][Branch1][C][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Ring1][=Branch2][=O]"
],
"smiles": [
"CC(C)n1ccc(C(=O)O)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": "<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)c1ccn(C(C)C)c(=O)c1 .",
"role": "assistant"
}
] | |
288 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][Br]"
],
"smiles": [
"COC(=O)c1cccc(OC)c1Br"
]
} | [
{
"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": "CO.COc1cccc(C(=O)O)c1Br",
"role": "assistant"
}
] | |
289 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)(C)OC(=O)NC(C(=O)O)C(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": "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)OC(=O)OC(C)(C)C.CC(C)(C)C(N)C(=O)O .",
"role": "assistant"
}
] | |
290 | {
"selfies": [
"[O][=C][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"O=CCCCCCNC(=O)C(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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "O=C(NCCCCCCO)C(F)(F)F",
"role": "assistant"
}
] | |
291 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][Branch2][Ring1][P][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch2]"
],
"smiles": [
"CCOC(=O)CC1CCC(C(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)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": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(=O)CC1CCC(C(CN)NC(=O)OC(C)(C)C)CC1",
"role": "assistant"
}
] | |
292 | {
"selfies": [
"[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=C][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][P]"
],
"smiles": [
"Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)Nc2cccc(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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1C",
"role": "assistant"
}
] | |
293 | {
"selfies": [
"[O][=C][Branch1][C][O][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O]"
],
"smiles": [
"O=C(O)C1CC(c2ccc(Br)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): COC(=O)C1CC(c2ccc(Br)cc2)C1 .",
"role": "assistant"
}
] | |
294 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][=C][C][Ring1][=Branch2][=C][Ring1][=N]"
],
"smiles": [
"CC(=O)Oc1ccc2cc(C(=O)Cl)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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CC(=O)Oc1ccc2cc(C(=O)O)ccc2c1.O=S(Cl)Cl",
"role": "assistant"
}
] | |
295 | {
"selfies": [
"[N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1]"
],
"smiles": [
"N=C(NC(=O)OCc1ccc([N+](=O)[O-])cc1)N1CCNCC1"
]
} | [
{
"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(C)(C)OC(=O)N1CCN(C(=N)NC(=O)OCc2ccc([N+](=O)[O-])cc2)CC1",
"role": "assistant"
}
] | |
296 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=Branch1][C][=O][C][F]"
],
"smiles": [
"CC(C)(C)OC(=O)CC(NC(=O)C1CCCCN1C(=O)N1c2ccccc2Sc2ccccc21)C(=O)CF"
]
} | [
{
"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)OC(=O)CC(NC(=O)C1CCCCN1C(=O)N1c2ccccc2Sc2ccccc21)C(O)CF",
"role": "assistant"
}
] | |
297 | {
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][=N][C][Ring1][P]"
],
"smiles": [
"CS(=O)(=O)OC1CN(c2nc(C(=O)N3CCCCC3)cs2)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": "CS(=O)(=O)Cl.O=C(c1csc(N2CC(O)C2)n1)N1CCCCC1",
"role": "assistant"
}
] | |
298 | {
"selfies": [
"[C][C][N][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring2][Ring1][S]"
],
"smiles": [
"CCN1C(=O)C(Cc2cccc(C(N)=O)c2)N=C(c2ccccc2)c2cc(OC)c(OC)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): CCN1C(=O)C(Cc2cccc(C#N)c2)N=C(c2ccccc2)c2cc(OC)c(OC)cc21.OO .",
"role": "assistant"
}
] | |
299 | {
"selfies": [
"[N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]"
],
"smiles": [
"Nc1c2ccccc2cc2ccccc12"
]
} | [
{
"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=[N+]([O-])c1c2ccccc2cc2ccccc12",
"role": "assistant"
}
] |