id
int64 0
402
| molecules
dict | ground_truth
stringlengths 13
162
| messages
listlengths 3
3
|
|---|---|---|---|
197 |
{
"selfies": [
"[C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1]"
],
"smiles": [
"CC(NC(=O)OC(C)(C)C)c1nccs1"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(N)c1nccs1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)OC(=O)OC(=O)OC(C)(C)C.CC(N)c1nccs1 .",
"role": "assistant"
}
] |
198 |
{
"selfies": [
"[N][#C][C][O][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]"
],
"smiles": [
"N#CCON=C(C(=O)O)c1csc(N)n1"
]
}
|
N#CCON=C(C(=O)[O-])c1csc(N)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": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "N#CCON=C(C(=O)[O-])c1csc(N)n1",
"role": "assistant"
}
] |
199 |
{
"selfies": [
"[C][O][C][C][=C][S][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=C]"
],
"smiles": [
"COCc1csc(CNC(=O)OC(C)(C)C)n1"
]
}
|
CC(C)(C)OC(=O)NCc1nc(CO)cs1.CI
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)NCc1nc(CO)cs1.CI .",
"role": "assistant"
}
] |
200 |
{
"selfies": [
"[C][C][Branch1][C][C][C][S][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O]"
],
"smiles": [
"CC(C)c1scnc1C(=O)O"
]
}
|
COC(=O)c1ncsc1C(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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "COC(=O)c1ncsc1C(C)C",
"role": "assistant"
}
] |
201 |
{
"selfies": [
"[C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][S][Ring2][Ring1][C]"
],
"smiles": [
"CC(C)c1nc(CN(C)C(=O)NC(C(=O)O)C(C)C)cs1"
]
}
|
CC(C)C(NC(=O)Oc1ccccc1)C(=O)O.CNCc1csc(C(C)C)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": "CC(C)C(NC(=O)Oc1ccccc1)C(=O)O.CNCc1csc(C(C)C)n1",
"role": "assistant"
}
] |
202 |
{
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O][S][Ring1][#Branch2]"
],
"smiles": [
"CC(=O)Nc1ncc(SCC(=O)O)s1"
]
}
|
CC(=O)Nc1ncc(SCC(=O)OC(C)(C)C)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": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "CC(=O)Nc1ncc(SCC(=O)OC(C)(C)C)s1",
"role": "assistant"
}
] |
203 |
{
"selfies": [
"[O][=C][Branch1][C][O][C][=C][C][Branch1][Branch1][O][C][C][Br][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][O]"
],
"smiles": [
"O=C(O)c1cc(OCCBr)c2ccccc2c1O"
]
}
|
O=C(O)c1cc(O)c2ccccc2c1O.OCCBr
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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(O)c1cc(O)c2ccccc2c1O.OCCBr",
"role": "assistant"
}
] |
204 |
{
"selfies": [
"[C][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]"
],
"smiles": [
"CCc1c(O)ccc2ccccc12"
]
}
|
CC(=O)c1c(O)ccc2ccccc12
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)c1c(O)ccc2ccccc12",
"role": "assistant"
}
] |
205 |
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]"
],
"smiles": [
"CCOC(=O)COc1cccc2ccccc12"
]
}
|
CCOC(=O)CBr.Oc1cccc2ccccc12
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)CBr.Oc1cccc2ccccc12",
"role": "assistant"
}
] |
206 |
{
"selfies": [
"[C][O][C][=C][C][Branch1][Ring1][C][=O][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]"
],
"smiles": [
"COc1cc(C=O)c(OC)c2ccccc12"
]
}
|
COc1cc(CO)c(OC)c2ccccc12
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "COc1cc(CO)c(OC)c2ccccc12",
"role": "assistant"
}
] |
207 |
{
"selfies": [
"[C][O][C][=C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][C][Ring1][Branch2][=C][Ring1][N][Br]"
],
"smiles": [
"COc1ccc2cc(CO)ccc2c1Br"
]
}
|
COc1ccc2cc(C=O)ccc2c1Br
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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: COc1ccc2cc(C=O)ccc2c1Br .",
"role": "assistant"
}
] |
208 |
{
"selfies": [
"[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][#Branch2][=C][Ring1][=C]"
],
"smiles": [
"CCCCC(CC)COc1ccc2cccc(NC(C)=O)c2c1"
]
}
|
CC(=O)Nc1cccc2ccc(O)cc12.CCCCC(CC)CBr
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)Nc1cccc2ccc(O)cc12.CCCCC(CC)CBr",
"role": "assistant"
}
] |
209 |
{
"selfies": [
"[O][B][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O]"
],
"smiles": [
"OB(O)c1ccc2cc(Br)ccc2c1"
]
}
|
Brc1ccc2cc(Br)ccc2c1.COB(OC)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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "Brc1ccc2cc(Br)ccc2c1.COB(OC)OC",
"role": "assistant"
}
] |
210 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)Oc1ccc2cc(Br)ccc2c1"
]
}
|
CC(C)(C)[Si](C)(C)Cl.Oc1ccc2cc(Br)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": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "CC(C)(C)[Si](C)(C)Cl.Oc1ccc2cc(Br)ccc2c1",
"role": "assistant"
}
] |
211 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Ring1][=Branch2][=C][Ring1][=N]"
],
"smiles": [
"CC(=O)Oc1ccc2cc(C(=O)O)ccc2c1"
]
}
|
CC(=O)OC(C)=O.O=C(O)c1ccc2cc(O)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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(=O)OC(C)=O.O=C(O)c1ccc2cc(O)ccc2c1",
"role": "assistant"
}
] |
212 |
{
"selfies": [
"[C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O]"
],
"smiles": [
"COc1ccc2ccccc2c1C(=O)O"
]
}
|
COC(=O)c1c(OC)ccc2ccccc12
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)c1c(OC)ccc2ccccc12 .",
"role": "assistant"
}
] |
213 |
{
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=C][Ring1][N]"
],
"smiles": [
"CCCCCCCCCCc1ccc2cc(OC)ccc2c1"
]
}
|
CCCCCCCCCCc1ccc2cc(O)ccc2c1.CI
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCCCCCCCCCc1ccc2cc(O)ccc2c1.CI",
"role": "assistant"
}
] |
214 |
{
"selfies": [
"[N][#C][C][=C][C][Branch1][Ring1][C][Br][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][N]"
],
"smiles": [
"N#Cc1cc(CBr)c2ccccc2c1"
]
}
|
BrC(Br)(Br)Br.N#Cc1cc(CO)c2ccccc2c1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "BrC(Br)(Br)Br.N#Cc1cc(CO)c2ccccc2c1",
"role": "assistant"
}
] |
215 |
{
"selfies": [
"[C][=C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C]"
],
"smiles": [
"C=CCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)OC"
]
}
|
C=CCC(NC(=O)OC(C)(C)C)C(=O)O.COC(=O)C(N)Cc1ccc2ccccc2c1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "C=CCC(NC(=O)OC(C)(C)C)C(=O)O.COC(=O)C(N)Cc1ccc2ccccc2c1",
"role": "assistant"
}
] |
216 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][C][Ring1][Branch2][=C][Ring1][N][Cl]"
],
"smiles": [
"CC(C)(C)OC(=O)NCCOc1ccc2cc(C#N)ccc2c1Cl"
]
}
|
CC(C)(C)OC(=O)NCCBr.N#Cc1ccc2c(Cl)c(O)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": "<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)NCCBr.N#Cc1ccc2c(Cl)c(O)ccc2c1 .",
"role": "assistant"
}
] |
217 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O]"
],
"smiles": [
"CC(C)(C)OC(=O)Nc1cc2ccccc2cc1O"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1cc2ccccc2cc1O
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)OC(=O)OC(C)(C)C.Nc1cc2ccccc2cc1O .",
"role": "assistant"
}
] |
218 |
{
"selfies": [
"[O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Cl]"
],
"smiles": [
"Oc1ccc2ccccc2c1Cl"
]
}
|
O=C1CCC(=O)N1Cl.Oc1ccc2ccccc2c1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "O=C1CCC(=O)N1Cl.Oc1ccc2ccccc2c1",
"role": "assistant"
}
] |
219 |
{
"selfies": [
"[C][C][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][N][=C][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"CCCCOc1ccc2c(C(F)(F)F)c(OC)ccc2c1C(=O)N(C)CC(=O)O"
]
}
|
CCCCOc1ccc2c(C(F)(F)F)c(OC)ccc2c1C(=O)N(C)CC(=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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CCCCOc1ccc2c(C(F)(F)F)c(OC)ccc2c1C(=O)N(C)CC(=O)OC",
"role": "assistant"
}
] |
220 |
{
"selfies": [
"[C][O][C][=C][Branch1][Ring1][C][=O][C][Branch1][Ring1][O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][O][C]"
],
"smiles": [
"COc1c(C=O)c(OC)c2ccccc2c1OC"
]
}
|
CN(C)C=O.COc1cc(OC)c2ccccc2c1OC
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)C=O.COc1cc(OC)c2ccccc2c1OC",
"role": "assistant"
}
] |
221 |
{
"selfies": [
"[C][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"CCCCOc1ccc2ccccc2c1"
]
}
|
CCCCBr.Oc1ccc2ccccc2c1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCCCBr.Oc1ccc2ccccc2c1",
"role": "assistant"
}
] |
222 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1]"
],
"smiles": [
"CC(C)(C)c1cc(C=O)ccc1N1CCCC1"
]
}
|
CC(C)(C)c1cc(Br)ccc1N1CCCC1.CN(C)C=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 identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "CC(C)(C)c1cc(Br)ccc1N1CCCC1.CN(C)C=O",
"role": "assistant"
}
] |
223 |
{
"selfies": [
"[C][O][C][=C][C][Branch2][Ring1][C][N][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][C][=C][C][=C][Ring1][#C][C][#N]"
],
"smiles": [
"COc1cc(N2C(C)CC(C)(O)C2C)ccc1C#N"
]
}
|
CC1CC(C)(O)C(C)N1c1ccc(C#N)c(F)c1.C[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": "CC1CC(C)(O)C(C)N1c1ccc(C#N)c(F)c1.C[O-]",
"role": "assistant"
}
] |
224 |
{
"selfies": [
"[N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Nc1ccc(N2CCCC2)cc1C(F)(F)F"
]
}
|
O=[N+]([O-])c1ccc(N2CCCC2)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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be O=[N+]([O-])c1ccc(N2CCCC2)cc1C(F)(F)F .",
"role": "assistant"
}
] |
225 |
{
"selfies": [
"[C][C][C][C][C][C][N][C][=C][C][=C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C]"
],
"smiles": [
"CCCCCCNc1ccc(OC2CCN(C)CC2)cc1"
]
}
|
CCCCCCNc1ccc(OC2CCN(C(=O)OC(C)(C)C)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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CCCCCCNc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1",
"role": "assistant"
}
] |
226 |
{
"selfies": [
"[N][C][C][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C]"
],
"smiles": [
"NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1"
]
}
|
CC(C)(C)OC(=O)NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1",
"role": "assistant"
}
] |
227 |
{
"selfies": [
"[C][N][C][C][C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1]"
],
"smiles": [
"CN1CCC(Oc2ccc(C#N)cc2C(F)(F)F)CC1"
]
}
|
CN1CCC(O)CC1.N#Cc1ccc(F)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": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "CN1CCC(O)CC1.N#Cc1ccc(F)c(C(F)(F)F)c1",
"role": "assistant"
}
] |
228 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C]"
],
"smiles": [
"CC(C)(C)OC(=O)NCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1"
]
}
|
CC(C)(C)OC(=O)NCCBr.Clc1ccc(OC2CCNCC2)cc1Cl
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)NCCBr.Clc1ccc(OC2CCNCC2)cc1Cl",
"role": "assistant"
}
] |
229 |
{
"selfies": [
"[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N]"
],
"smiles": [
"CNC(=O)c1cc(Cl)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1"
]
}
|
CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)O)CC1.CN
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)N1CCC(Oc2ccc(Cl)cc2C(=O)O)CC1.CN",
"role": "assistant"
}
] |
230 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][P]"
],
"smiles": [
"COC(=O)Cc1ccc(NC(=O)Nc2ccccc2)c(Cl)c1"
]
}
|
COC(=O)Cc1ccc(N)c(Cl)c1.O=C=Nc1ccccc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)Cc1ccc(N)c(Cl)c1.O=C=Nc1ccccc1",
"role": "assistant"
}
] |
231 |
{
"selfies": [
"[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][O]"
],
"smiles": [
"NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2)c1O"
]
}
|
Nc1ccc(Cl)c(S(N)(=O)=O)c1O.O=C=Nc1ccccc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Nc1ccc(Cl)c(S(N)(=O)=O)c1O.O=C=Nc1ccccc1",
"role": "assistant"
}
] |
232 |
{
"selfies": [
"[C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][C][O]"
],
"smiles": [
"CCCNS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Cl)c1O"
]
}
|
CCCNS(=O)(=O)c1c(Cl)ccc(N)c1O.O=C=Nc1ccccc1Cl
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCCNS(=O)(=O)c1c(Cl)ccc(N)c1O.O=C=Nc1ccccc1Cl",
"role": "assistant"
}
] |
233 |
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CCOC(=O)Cc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1"
]
}
|
CCOC(=O)Cc1ccc(N)cc1.O=C=Nc1ccccc1C(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: CCOC(=O)Cc1ccc(N)cc1.O=C=Nc1ccccc1C(F)(F)F .",
"role": "assistant"
}
] |
234 |
{
"selfies": [
"[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C]"
],
"smiles": [
"COc1cc2ncnc(Nc3ccc(O)c(C)c3)c2cc1OC"
]
}
|
COc1cc2ncnc(Cl)c2cc1OC.Cc1cc(N)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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "COc1cc2ncnc(Cl)c2cc1OC.Cc1cc(N)ccc1O",
"role": "assistant"
}
] |
235 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][N][=C][Branch1][P][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][P][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"COC(=O)Nc1ccc2nc(C)nc(N(C)c3ccc(OC)cc3)c2c1"
]
}
|
COC(=O)Cl.COc1ccc(N(C)c2nc(C)nc3ccc(N)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): COC(=O)Cl.COc1ccc(N(C)c2nc(C)nc3ccc(N)cc23)cc1 .",
"role": "assistant"
}
] |
236 |
{
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]"
],
"smiles": [
"Cc1ccccc1Nc1nc(N)nc2ccccc12"
]
}
|
Cc1ccccc1N.Nc1nc(Cl)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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "Cc1ccccc1N.Nc1nc(Cl)c2ccccc2n1",
"role": "assistant"
}
] |
237 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][C][Cl]"
],
"smiles": [
"COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCCl"
]
}
|
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1O.ClCCCCBr
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1O.ClCCCCBr .",
"role": "assistant"
}
] |
238 |
{
"selfies": [
"[C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][#C]"
],
"smiles": [
"CCCN(C)C(=O)c1cc(C(=O)O)cc(-c2ccncc2)c1"
]
}
|
CCCN(C)C(=O)c1cc(C(=O)OCc2ccccc2)cc(-c2ccncc2)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": "CCCN(C)C(=O)c1cc(C(=O)OCc2ccccc2)cc(-c2ccncc2)c1",
"role": "assistant"
}
] |
239 |
{
"selfies": [
"[C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F]"
],
"smiles": [
"CNC(=O)c1cnccc1-c1ccc(Cl)cc1F"
]
}
|
CN.O=C(O)c1cnccc1-c1ccc(Cl)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": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.",
"role": "user"
},
{
"content": "Here are possible reactants: CN.O=C(O)c1cnccc1-c1ccc(Cl)cc1F .",
"role": "assistant"
}
] |
240 |
{
"selfies": [
"[C][O][C][C][Branch1][C][C][N][C][=N][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][#Branch2][Cl][=C][Ring1][P][N]"
],
"smiles": [
"COCC(C)Nc1nccc(-c2cc(F)c(N(C)C)cc2Cl)c1N"
]
}
|
COCC(C)Nc1nccc(-c2cc(F)c(N(C)C)cc2Cl)c1[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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "COCC(C)Nc1nccc(-c2cc(F)c(N(C)C)cc2Cl)c1[N+](=O)[O-]",
"role": "assistant"
}
] |
241 |
{
"selfies": [
"[C][C][C][C][C][C][C][C][C][#C][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]"
],
"smiles": [
"CCCCCCCCC#Cc1ccc2sccc2c1"
]
}
|
Brc1ccc2sccc2c1.C#CCCCCCCCC
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Brc1ccc2sccc2c1.C#CCCCCCCCC",
"role": "assistant"
}
] |
242 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][Ring1][C][Br][=C][C][=C][Ring1][Branch2][C][=Ring1][O][Cl]"
],
"smiles": [
"COC(=O)c1sc2cc(CBr)ccc2c1Cl"
]
}
|
COC(=O)c1sc2cc(C)ccc2c1Cl.O=C1CCC(=O)N1Br
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)c1sc2cc(C)ccc2c1Cl.O=C1CCC(=O)N1Br",
"role": "assistant"
}
] |
243 |
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][N][C][=C][Ring1][=Branch2][S][Ring1][N]"
],
"smiles": [
"CCOC(=O)c1cc2ccc(C(C)N)cc2s1"
]
}
|
CCOC(=O)c1cc2ccc(C(C)N=[N+]=[N-])cc2s1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "CCOC(=O)c1cc2ccc(C(C)N=[N+]=[N-])cc2s1",
"role": "assistant"
}
] |
244 |
{
"selfies": [
"[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2]"
],
"smiles": [
"O=C(O)c1cc2ccc(Br)cc2s1"
]
}
|
COC(=O)c1cc2ccc(Br)cc2s1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)c1cc2ccc(Br)cc2s1",
"role": "assistant"
}
] |
245 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][#C]"
],
"smiles": [
"CC(C)(C)c1ccc(C(=O)c2ccc(O)cc2)cc1"
]
}
|
COc1ccc(C(=O)c2ccc(C(C)(C)C)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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be COc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1 .",
"role": "assistant"
}
] |
246 |
{
"selfies": [
"[N][C][=C][Branch1][Ring2][C][C][O][C][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]"
],
"smiles": [
"Nc1c(CCO)cccc1C(=O)c1ccc(Br)cc1"
]
}
|
Nc1c(CCO)cccc1C(O)c1ccc(Br)cc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "Nc1c(CCO)cccc1C(O)c1ccc(Br)cc1",
"role": "assistant"
}
] |
247 |
{
"selfies": [
"[N][=C][Branch1][C][N][C][=C][C][=C][Branch1][N][O][C][=Branch1][C][=O][C][C][C][C][C][N][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"N=C(N)c1ccc(OC(=O)CCCCCN)c(C(=O)c2ccccc2)c1"
]
}
|
N=C(N)c1ccc(OC(=O)CCCCCNC(=O)OCc2ccccc2)c(C(=O)c2ccccc2)c1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "N=C(N)c1ccc(OC(=O)CCCCCNC(=O)OCc2ccccc2)c(C(=O)c2ccccc2)c1",
"role": "assistant"
}
] |
248 |
{
"selfies": [
"[O][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F]"
],
"smiles": [
"O=C(c1ccc(CBr)cc1)c1c(F)cccc1F"
]
}
|
Cc1ccc(C(=O)c2c(F)cccc2F)cc1.O=C1CCC(=O)N1Br
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Cc1ccc(C(=O)c2c(F)cccc2F)cc1.O=C1CCC(=O)N1Br",
"role": "assistant"
}
] |
249 |
{
"selfies": [
"[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CC(O)(C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1)C(F)(F)F"
]
}
|
CC(O)(C(=O)O)C(F)(F)F.Nc1ccc(C(=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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: CC(O)(C(=O)O)C(F)(F)F.Nc1ccc(C(=O)c2ccc(F)cc2)cc1 .",
"role": "assistant"
}
] |
250 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2][O]"
],
"smiles": [
"CC(C)(C)c1cc(C(=O)c2ccc(O)cc2O)cc(C(C)(C)C)c1O"
]
}
|
CC(C)(C)c1cc(C(=O)Cl)cc(C(C)(C)C)c1O.Oc1cccc(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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: CC(C)(C)c1cc(C(=O)Cl)cc(C(C)(C)C)c1O.Oc1cccc(O)c1 .",
"role": "assistant"
}
] |
251 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch1][O][C][C][Branch1][C][C][C]"
],
"smiles": [
"COC(=O)CCc1cc(C(=O)c2ccc(C(=O)O)cc2OCC(C)C)ccc1OCC(C)C"
]
}
|
CC(C)COc1ccc(C(=O)c2ccc(C(=O)O)cc2OCC(C)C)cc1CCC(=O)O.CO
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CC(C)COc1ccc(C(=O)c2ccc(C(=O)O)cc2OCC(C)C)cc1CCC(=O)O.CO .",
"role": "assistant"
}
] |
252 |
{
"selfies": [
"[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]"
],
"smiles": [
"O=C(c1ccc(O)cc1)c1cccc(F)c1"
]
}
|
COc1ccc(C(=O)c2cccc(F)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): COc1ccc(C(=O)c2cccc(F)c2)cc1 .",
"role": "assistant"
}
] |
253 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"COc1ccc(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1O[Si](C)(C)C(C)(C)C"
]
}
|
COc1ccc(C(O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1O[Si](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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): COc1ccc(C(O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1O[Si](C)(C)C(C)(C)C .",
"role": "assistant"
}
] |
254 |
{
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"CC(=O)Nc1ccc(C(=O)c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1"
]
}
|
CC(=O)Nc1ccccc1.O=C(Cl)c1ccc([N+](=O)[O-])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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be CC(=O)Nc1ccccc1.O=C(Cl)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 .",
"role": "assistant"
}
] |
255 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][Ring1][O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C]"
],
"smiles": [
"COc1ccc(C(=O)c2ccc([N+](=O)[O-])c(OC)c2)cc1OC"
]
}
|
COc1ccc(C(O)c2ccc([N+](=O)[O-])c(OC)c2)cc1OC
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "COc1ccc(C(O)c2ccc([N+](=O)[O-])c(OC)c2)cc1OC",
"role": "assistant"
}
] |
256 |
{
"selfies": [
"[O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1]"
],
"smiles": [
"O=[N+]([O-])c1c(F)cc(F)cc1N1CCOCC1"
]
}
|
C1COCCN1.O=[N+]([O-])c1c(F)cc(F)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": "C1COCCN1.O=[N+]([O-])c1c(F)cc(F)cc1F",
"role": "assistant"
}
] |
257 |
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"COc1ccc(N2CCOCC2)cc1[N+](=O)[O-]"
]
}
|
C1COCCN1.COc1ccc(Br)cc1[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": "<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: C1COCCN1.COc1ccc(Br)cc1[N+](=O)[O-] .",
"role": "assistant"
}
] |
258 |
{
"selfies": [
"[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=C]"
],
"smiles": [
"O=[N+]([O-])c1cc(F)c(N2CCOCC2)c(F)c1"
]
}
|
C1COCCN1.O=[N+]([O-])c1cc(F)c(F)c(F)c1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "C1COCCN1.O=[N+]([O-])c1cc(F)c(F)c(F)c1",
"role": "assistant"
}
] |
259 |
{
"selfies": [
"[N][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=C]"
],
"smiles": [
"Nc1cc(F)c(N2CCOCC2)c(F)c1"
]
}
|
O=[N+]([O-])c1cc(F)c(N2CCOCC2)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-])c1cc(F)c(N2CCOCC2)c(F)c1",
"role": "assistant"
}
] |
260 |
{
"selfies": [
"[O][=C][Branch1][Ring1][C][Br][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N]"
],
"smiles": [
"O=C(CBr)CC(=O)Nc1ccc(N2CCOCC2)c(F)c1"
]
}
|
BrBr.CC(=O)CC(=O)Nc1ccc(N2CCOCC2)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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "BrBr.CC(=O)CC(=O)Nc1ccc(N2CCOCC2)c(F)c1",
"role": "assistant"
}
] |
261 |
{
"selfies": [
"[O][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]"
],
"smiles": [
"O=C(Cl)C(Cl)CC(Cl)(Cl)Cl"
]
}
|
O=C(O)C(Cl)CC(Cl)(Cl)Cl.O=S(Cl)Cl
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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 O=C(O)C(Cl)CC(Cl)(Cl)Cl.O=S(Cl)Cl .",
"role": "assistant"
}
] |
262 |
{
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][C][C][C][O]"
],
"smiles": [
"CCCCCCCCCCCCCCCCSCCCO"
]
}
|
CCCCCCCCCCCCCCCCSCCC(=O)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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CCCCCCCCCCCCCCCCSCCC(=O)OCC",
"role": "assistant"
}
] |
263 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][Br]"
],
"smiles": [
"CC(=O)OCC(C)CBr"
]
}
|
CC(=O)OC(C)=O.CC(CO)CBr
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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(=O)OC(C)=O.CC(CO)CBr",
"role": "assistant"
}
] |
264 |
{
"selfies": [
"[C][C][O][C][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][C][C]"
],
"smiles": [
"CCOC(CCNC(=O)OC(C)(C)C)OCC"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(CCN)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": "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.CCOC(CCN)OCC",
"role": "assistant"
}
] |
265 |
{
"selfies": [
"[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CCCCCCCCC=CCCCCCCCC(=O)OCC(F)(F)F"
]
}
|
CCCCCCCCC=CCCCCCCCC(=O)Cl.OCC(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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CCCCCCCCC=CCCCCCCCC(=O)Cl.OCC(F)(F)F .",
"role": "assistant"
}
] |
266 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][O]"
],
"smiles": [
"CC(C)(C)OC(=O)NCCCCCO"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCCCCCO
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCCCCCO",
"role": "assistant"
}
] |
267 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O][C][C][Branch1][Ring2][C][C][Br][C][O][C][Branch1][C][C][=O]"
],
"smiles": [
"CC(=O)OCC(CCBr)COC(C)=O"
]
}
|
BrC(Br)(Br)Br.CC(=O)OCC(CCO)COC(C)=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: BrC(Br)(Br)Br.CC(=O)OCC(CCO)COC(C)=O .",
"role": "assistant"
}
] |
268 |
{
"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][S]"
],
"smiles": [
"CC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)S"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(S)C(N)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": "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)(S)C(N)C(=O)O .",
"role": "assistant"
}
] |
269 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)(C)OP(=O)(OCC(=O)O)OC(C)(C)C"
]
}
|
CC(C)(C)OP(=O)(OCC(=O)OCc1ccccc1)OC(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": "<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)OP(=O)(OCC(=O)OCc1ccccc1)OC(C)(C)C .",
"role": "assistant"
}
] |
270 |
{
"selfies": [
"[C][S][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"CSCC(NC(=O)OC(C)(C)C)C(=O)O"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CSCC(N)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": "<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)OC(=O)OC(C)(C)C.CSCC(N)C(=O)O .",
"role": "assistant"
}
] |
271 |
{
"selfies": [
"[C][C][C][Sn][Branch1][Ring2][C][C][C][Branch1][Ring2][C][C][C][C][C][C][N][C][C][C][N][Branch1][C][C][C]"
],
"smiles": [
"CCC[Sn](CCC)(CCC)CCCNCCCN(C)C"
]
}
|
CCC[Sn](CCC)(CCC)CCCBr.CN(C)CCCN
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCC[Sn](CCC)(CCC)CCCBr.CN(C)CCCN",
"role": "assistant"
}
] |
272 |
{
"selfies": [
"[C][C][Branch1][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"CC(C)CC(NC(=O)OC(C)(C)C)C(=O)O"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)CC(N)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)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)CC(N)C(=O)O",
"role": "assistant"
}
] |
273 |
{
"selfies": [
"[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"CC(C)CC(C)(NC(=O)OC(C)(C)C)C(=O)O"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)CC(C)(N)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)CC(C)(N)C(=O)O .",
"role": "assistant"
}
] |
274 |
{
"selfies": [
"[O][=C][Branch1][Branch2][N][C][C][C][C][C][O][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"O=C(NCCCCCO)C(F)(F)F"
]
}
|
NCCCCCO.O=C(OC(=O)C(F)(F)F)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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "NCCCCCO.O=C(OC(=O)C(F)(F)F)C(F)(F)F",
"role": "assistant"
}
] |
275 |
{
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][O]"
],
"smiles": [
"CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)NCCN(CCO)CCO"
]
}
|
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)Cl.NCCN(CCO)CCO
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)Cl.NCCN(CCO)CCO",
"role": "assistant"
}
] |
276 |
{
"selfies": [
"[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][Br]"
],
"smiles": [
"C=C(C)C(=O)OCCCCCCCCCCBr"
]
}
|
C=C(C)C(=O)Cl.OCCCCCCCCCCBr
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "C=C(C)C(=O)Cl.OCCCCCCCCCCBr",
"role": "assistant"
}
] |
277 |
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"COC(=O)CCN(C)C(=O)OC(C)(C)C"
]
}
|
CN(CCC(=O)O)C(=O)OC(C)(C)C.CO
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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): CN(CCC(=O)O)C(=O)OC(C)(C)C.CO .",
"role": "assistant"
}
] |
278 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C"
]
}
|
CC(C)(C)OC(=O)NCC(O)CNC(=O)OC(C)(C)C.CC(C)(C)[Si](C)(C)Cl
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)NCC(O)CNC(=O)OC(C)(C)C.CC(C)(C)[Si](C)(C)Cl .",
"role": "assistant"
}
] |
279 |
{
"selfies": [
"[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][O]"
],
"smiles": [
"CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)O"
]
}
|
CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=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 list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C",
"role": "assistant"
}
] |
280 |
{
"selfies": [
"[C][=C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"C=CCCCCCCCCC(O)CC(=O)O"
]
}
|
C=CCCCCCCCCC(O)CC(=O)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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "C=CCCCCCCCCC(O)CC(=O)OCC",
"role": "assistant"
}
] |
281 |
{
"selfies": [
"[C][N][Branch1][=Branch1][C][C][C][C][=O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CN(CCCC=O)C(=O)OC(C)(C)C"
]
}
|
CN(CCCCO)C(=O)OC(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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be CN(CCCCO)C(=O)OC(C)(C)C .",
"role": "assistant"
}
] |
282 |
{
"selfies": [
"[C][=C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][=Branch1][C][=O][C][Br]"
],
"smiles": [
"C=CC(=O)NCCCCCNC(=O)CBr"
]
}
|
C=CC(=O)NCCCCC[NH3+].O=C(Cl)CBr
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "C=CC(=O)NCCCCC[NH3+].O=C(Cl)CBr",
"role": "assistant"
}
] |
283 |
{
"selfies": [
"[O][=N+1][Branch1][C][O-1][O][C][C][Branch1][Ring1][C][O][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][C][O][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"O=[N+]([O-])OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-]"
]
}
|
CC(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CC(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]",
"role": "assistant"
}
] |
284 |
{
"selfies": [
"[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][O][C][C][N][Branch2][Ring1][=Branch1][C][C][O][C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][N][=O]"
],
"smiles": [
"CCCCCCCCC=CCCCCCCCCOCCN(CCOCCCCCCCCC=CCCCCCCCC)CCC(N)=O"
]
}
|
CCCCCCCCC=CCCCCCCCCOCCN(CCOCCCCCCCCC=CCCCCCCCC)CCC(=O)O.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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CCCCCCCCC=CCCCCCCCCOCCN(CCOCCCCCCCCC=CCCCCCCCC)CCC(=O)O.N",
"role": "assistant"
}
] |
285 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][C][C][C][#C][C][#C][C][C][C][C][O]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)OCCCCC#CC#CCCCCO"
]
}
|
CC(C)(C)[Si](C)(C)Cl.OCCCCC#CC#CCCCCO
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)[Si](C)(C)Cl.OCCCCC#CC#CCCCCO .",
"role": "assistant"
}
] |
286 |
{
"selfies": [
"[C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)CN(CC(=O)O)C(=O)OC(C)(C)C"
]
}
|
COC(=O)CN(CC(C)C)C(=O)OC(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": "COC(=O)CN(CC(C)C)C(=O)OC(C)(C)C",
"role": "assistant"
}
] |
287 |
{
"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][Branch1][C][C][Branch1][Ring1][C][N][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]"
],
"smiles": [
"CCCCCCCCCCCCCCCCCCCCCCOCC(C)(CN)COCCCCCCCCCCCCCCCCCCCCCC"
]
}
|
CCCCCCCCCCCCCCCCCCCCCCOCC(C)(CN=[N+]=[N-])COCCCCCCCCCCCCCCCCCCCCCC
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCCCCCCCCCCCCCCCCCCCCCOCC(C)(CN=[N+]=[N-])COCCCCCCCCCCCCCCCCCCCCCC",
"role": "assistant"
}
] |
288 |
{
"selfies": [
"[C][C][=Branch1][C][=O][O][C][C][C][C][O]"
],
"smiles": [
"CC(=O)OCCCCO"
]
}
|
CC(=O)Cl.OCCCCO
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)Cl.OCCCCO",
"role": "assistant"
}
] |
289 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O]"
],
"smiles": [
"CC(C)(C)OC(=O)NC(CC(N)=O)C(=O)O"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC(=O)CC(N)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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC(=O)CC(N)C(=O)O",
"role": "assistant"
}
] |
290 |
{
"selfies": [
"[C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]"
],
"smiles": [
"CCNC(=O)CCC(N)C(=O)O"
]
}
|
CCN.COC(=O)CCC(N)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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CCN.COC(=O)CCC(N)C(=O)O",
"role": "assistant"
}
] |
291 |
{
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][Branch1][C][O][C][N][C][C][C][O]"
],
"smiles": [
"CCCCCCCCCCCCCCOCC(O)CNCCCO"
]
}
|
CCCCCCCCCCCCCCOCC1CO1.NCCCO
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCCCCCCCCCCCCCOCC1CO1.NCCCO",
"role": "assistant"
}
] |
292 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][C][=O][O]"
],
"smiles": [
"CC(C)(C)OC(=O)NCCC=CC=CC(=O)O"
]
}
|
CCOC(=O)C=CC=CCCNC(=O)OC(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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CCOC(=O)C=CC=CCCNC(=O)OC(C)(C)C",
"role": "assistant"
}
] |
293 |
{
"selfies": [
"[C][=C][C][=Branch1][C][=O][O][C][C][C][S][Branch1][C][C][=O]"
],
"smiles": [
"C=CC(=O)OCCCS(C)=O"
]
}
|
C=CC(=O)OCCCSC.O=C(OO)c1cccc(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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "C=CC(=O)OCCCSC.O=C(OO)c1cccc(Cl)c1",
"role": "assistant"
}
] |
294 |
{
"selfies": [
"[C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O]"
],
"smiles": [
"CCCCCCCCOC(=O)C(C)O"
]
}
|
CC(O)C(=O)O.CCCCCCCCO
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)C(=O)O.CCCCCCCCO",
"role": "assistant"
}
] |
295 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)(CO)CNC(=O)OC(C)(C)C"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(CN)CO
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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.CC(C)(CN)CO",
"role": "assistant"
}
] |
296 |
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][Ring1][C][Cl][C][=Branch1][C][=O][C][Br]"
],
"smiles": [
"CC(C)(CCl)C(=O)CBr"
]
}
|
BrBr.CC(=O)C(C)(C)CCl
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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: BrBr.CC(=O)C(C)(C)CCl .",
"role": "assistant"
}
] |
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