Dataset Viewer
id
int64 0
402
| molecules
dict | ground_truth
stringlengths 13
162
| messages
listlengths 3
3
|
|---|---|---|---|
0
|
{
"selfies": [
"[C][C][Branch1][C][C][Branch2][Ring2][#Branch2][N][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][=C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]"
],
"smiles": [
"CC(C)(Nc1cccc(C2Nc3ccc(C(F)(F)F)cc3CC2(C)C)c1)C(=O)O"
]
}
|
COC(=O)C(C)(C)Nc1cccc(C2Nc3ccc(C(F)(F)F)cc3CC2(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: COC(=O)C(C)(C)Nc1cccc(C2Nc3ccc(C(F)(F)F)cc3CC2(C)C)c1 .",
"role": "assistant"
}
] |
1
|
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][=C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][S][N][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(NC(C)(C)C(=O)NC(C)C)c1)N2"
]
}
|
CC(C)N.CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(NC(C)(C)C(=O)O)c1)N2
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)N.CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(NC(C)(C)C(=O)O)c1)N2",
"role": "assistant"
}
] |
2
|
{
"selfies": [
"[C][C][#C][C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][=C][C][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][C][C][C][C][C][C][Branch1][C][O][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring2][=Branch2]"
],
"smiles": [
"CC#CCOc1ccc(CC(NC(=O)C(C=CCCCCCCC(F)(F)CCCCCCC)C(O)(CCC)C(=O)O)C(=O)O)cc1"
]
}
|
CC#CCOc1ccc(CC(NC(=O)C(C=CCCCCCCC(F)(F)CCCCCCC)C(O)(CCC)C(=O)O)C(=O)OC)cc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC#CCOc1ccc(CC(NC(=O)C(C=CCCCCCCC(F)(F)CCCCCCC)C(O)(CCC)C(=O)O)C(=O)OC)cc1",
"role": "assistant"
}
] |
3
|
{
"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][O][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)OCc1cccc(O)c1"
]
}
|
CC(C)(C)[Si](C)(C)Cl.OCc1cccc(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": "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)Cl.OCc1cccc(O)c1",
"role": "assistant"
}
] |
4
|
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)(C)OC(=O)N(CCN)CCN(Cc1ccc(F)cc1)C(=O)OC(C)(C)C"
]
}
|
CC(C)(C)OC(=O)N(CCN(Cc1ccc(F)cc1)C(=O)OC(C)(C)C)CCN1C(=O)c2ccccc2C1=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)OC(=O)N(CCN(Cc1ccc(F)cc1)C(=O)OC(C)(C)C)CCN1C(=O)c2ccccc2C1=O",
"role": "assistant"
}
] |
5
|
{
"selfies": [
"[C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCCCCCCNC(=O)Cc1ccc(Cl)cc1"
]
}
|
CCCCCCCN.O=C(Cl)Cc1ccc(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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: CCCCCCCN.O=C(Cl)Cc1ccc(Cl)cc1 .",
"role": "assistant"
}
] |
6
|
{
"selfies": [
"[N][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2]"
],
"smiles": [
"N#Cc1ccc(O)c(F)c1"
]
}
|
COc1ccc(C#N)cc1F
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): COc1ccc(C#N)cc1F .",
"role": "assistant"
}
] |
7
|
{
"selfies": [
"[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2]"
],
"smiles": [
"CN(C)CCOc1cccc(C=O)c1"
]
}
|
CN(C)CCCl.O=Cc1cccc(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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CN(C)CCCl.O=Cc1cccc(O)c1 .",
"role": "assistant"
}
] |
8
|
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O][C][Branch1][C][C][=O]"
],
"smiles": [
"COc1ccc(C(=O)O)cc1OC(C)=O"
]
}
|
CC(=O)Cl.COc1ccc(C(=O)O)cc1O
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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(=O)Cl.COc1ccc(C(=O)O)cc1O .",
"role": "assistant"
}
] |
9
|
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][Ring1][C][Br][=C][Ring1][=Branch2]"
],
"smiles": [
"COc1ccc(Br)c(CBr)c1"
]
}
|
COc1ccc(Br)c(C)c1.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": "<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: COc1ccc(Br)c(C)c1.O=C1CCC(=O)N1Br .",
"role": "assistant"
}
] |
10
|
{
"selfies": [
"[C][=C][C][=C][C][Branch1][Ring1][C][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O]"
],
"smiles": [
"C=Cc1cc(CN)cc(Cl)c1NS(C)(=O)=O"
]
}
|
C=Cc1cc(CNC(=O)OC(C)(C)C)cc(Cl)c1NS(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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "C=Cc1cc(CNC(=O)OC(C)(C)C)cc(Cl)c1NS(C)(=O)=O",
"role": "assistant"
}
] |
11
|
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][O][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NC(COC(F)F)C(=O)NCc1ccc(F)cc1"
]
}
|
CC(C)(C)OC(=O)NC(COC(F)F)C(=O)O.NCc1ccc(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": "<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)NC(COC(F)F)C(=O)O.NCc1ccc(F)cc1 .",
"role": "assistant"
}
] |
12
|
{
"selfies": [
"[C][#C][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Ring1][N]"
],
"smiles": [
"C#Cc1cccc(C(=O)OC(C)C)c1"
]
}
|
CC(C)OC(=O)c1cccc(C#C[Si](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": "CC(C)OC(=O)c1cccc(C#C[Si](C)(C)C)c1",
"role": "assistant"
}
] |
13
|
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NCc1ccc(N)cc1"
]
}
|
CC(C)(C)OC(=O)NCc1ccc([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": "CC(C)(C)OC(=O)NCc1ccc([N+](=O)[O-])cc1",
"role": "assistant"
}
] |
14
|
{
"selfies": [
"[F][C][Branch1][C][F][Branch1][C][Cl][C][=C][C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"FC(F)(Cl)C=CCCCCCCCCCOc1ccc(Cl)cc1"
]
}
|
FC(F)(Cl)C=CCCCCCCCCCBr.Oc1ccc(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": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "FC(F)(Cl)C=CCCCCCCCCCBr.Oc1ccc(Cl)cc1",
"role": "assistant"
}
] |
15
|
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NCCc1ccc(N)cc1"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCCc1ccc(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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCCc1ccc(N)cc1",
"role": "assistant"
}
] |
16
|
{
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][O][C][=C][C][Branch1][N][O][C][C][C][C][C][C][C][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=C]"
],
"smiles": [
"CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(C(=O)C(=O)N(CC(=O)O)CC(=O)O)c1"
]
}
|
CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(C(=O)C(=O)N(CC(=O)OCC)CC(=O)OCC)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": "CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(C(=O)C(=O)N(CC(=O)OCC)CC(=O)OCC)c1",
"role": "assistant"
}
] |
17
|
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"CC(C)(C)OC(=O)Nc1ccccc1NC(=O)CCCCCC(=O)O"
]
}
|
CCOC(=O)CCCCCC(=O)Nc1ccccc1NC(=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 CCOC(=O)CCCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C .",
"role": "assistant"
}
] |
18
|
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CCOC(=O)C(C)=CC(C(C)C)N(C)C(=O)C(NC(=O)C(C)C(C)(C)c1ccccc1)C(C)(C)C"
]
}
|
CCOC(=O)C(C)=CC(C(C)C)N(C)C(=O)C(N)C(C)(C)C.CC(C(=O)O)C(C)(C)c1ccccc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: CCOC(=O)C(C)=CC(C(C)C)N(C)C(=O)C(N)C(C)(C)C.CC(C(=O)O)C(C)(C)c1ccccc1 .",
"role": "assistant"
}
] |
19
|
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C]"
],
"smiles": [
"COc1ccc(Br)cc1OC(C)C"
]
}
|
CC(C)I.COc1ccc(Br)cc1O
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)I.COc1ccc(Br)cc1O",
"role": "assistant"
}
] |
20
|
{
"selfies": [
"[C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CON(C)C(=O)C(F)(F)Oc1ccc(F)cc1"
]
}
|
CNOC.O=C(O)C(F)(F)Oc1ccc(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": "CNOC.O=C(O)C(F)(F)Oc1ccc(F)cc1",
"role": "assistant"
}
] |
21
|
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2]"
],
"smiles": [
"CCOC(=O)COc1ccc(CO)cc1"
]
}
|
CCOC(=O)CBr.OCc1ccc(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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CCOC(=O)CBr.OCc1ccc(O)cc1",
"role": "assistant"
}
] |
22
|
{
"selfies": [
"[O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"O=C(NCCc1ccc(Cl)cc1)C(F)(F)F"
]
}
|
NCCc1ccc(Cl)cc1.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": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "NCCc1ccc(Cl)cc1.O=C(OC(=O)C(F)(F)F)C(F)(F)F",
"role": "assistant"
}
] |
23
|
{
"selfies": [
"[C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"CCNc1ccc(Cl)cc1[N+](=O)[O-]"
]
}
|
CCN.O=[N+]([O-])c1cc(Cl)ccc1Cl
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "CCN.O=[N+]([O-])c1cc(Cl)ccc1Cl",
"role": "assistant"
}
] |
24
|
{
"selfies": [
"[Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Branch1][O][C][C][Br][=C][Ring1][O]"
],
"smiles": [
"Clc1cc(Cl)cc(OCCBr)c1"
]
}
|
BrCCBr.Oc1cc(Cl)cc(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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "BrCCBr.Oc1cc(Cl)cc(Cl)c1",
"role": "assistant"
}
] |
25
|
{
"selfies": [
"[C][C][Branch1][C][S][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]"
],
"smiles": [
"CC(S)CNC(=O)OCc1ccc([N+](=O)[O-])cc1"
]
}
|
CC(S)CN.O=C(Cl)OCc1ccc([N+](=O)[O-])cc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CC(S)CN.O=C(Cl)OCc1ccc([N+](=O)[O-])cc1 .",
"role": "assistant"
}
] |
26
|
{
"selfies": [
"[F][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br]"
],
"smiles": [
"FCCOc1ccc(Cl)cc1Br"
]
}
|
FCCBr.Oc1ccc(Cl)cc1Br
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "FCCBr.Oc1ccc(Cl)cc1Br",
"role": "assistant"
}
] |
27
|
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][#Branch1][C][Branch1][C][C][C][O][C][=C][Ring1][#Branch2]"
],
"smiles": [
"COc1ccc(C(C)CO)cc1"
]
}
|
COC(=O)C(C)c1ccc(OC)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)C(C)c1ccc(OC)cc1",
"role": "assistant"
}
] |
28
|
{
"selfies": [
"[C][C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][C][=C][Ring1][=Branch2]"
],
"smiles": [
"CCOc1ccc(C=O)c(C)c1"
]
}
|
CCOc1cccc(C)c1.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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CCOc1cccc(C)c1.CN(C)C=O",
"role": "assistant"
}
] |
29
|
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2]"
],
"smiles": [
"CC(C)(C#N)Cc1cccc(C(=O)O)c1"
]
}
|
COC(=O)c1cccc(CC(C)(C)C#N)c1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "COC(=O)c1cccc(CC(C)(C)C#N)c1",
"role": "assistant"
}
] |
30
|
{
"selfies": [
"[C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N]"
],
"smiles": [
"CNc1ccc([N+](=O)[O-])cc1N"
]
}
|
CNc1ccc([N+](=O)[O-])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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] .",
"role": "assistant"
}
] |
31
|
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCOC(=O)CCc1ccc(O)cc1"
]
}
|
CCO.O=C(O)CCc1ccc(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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CCO.O=C(O)CCc1ccc(O)cc1",
"role": "assistant"
}
] |
32
|
{
"selfies": [
"[C][O][C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Cl]"
],
"smiles": [
"COCCOc1cc(C)c([N+](=O)[O-])cc1Cl"
]
}
|
COCCO.Cc1cc(Cl)c(Cl)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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "COCCO.Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]",
"role": "assistant"
}
] |
33
|
{
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"CCCCCCCCCc1cc(Cl)c(Cl)cc1[N+](=O)[O-]"
]
}
|
CCCCCCCCCc1ccc(Cl)c(Cl)c1.O=[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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be CCCCCCCCCc1ccc(Cl)c(Cl)c1.O=[N+]([O-])O .",
"role": "assistant"
}
] |
34
|
{
"selfies": [
"[C][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Br]"
],
"smiles": [
"COCc1cccc(C)c1Br"
]
}
|
CO.Cc1cccc(CBr)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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "CO.Cc1cccc(CBr)c1Br",
"role": "assistant"
}
] |
35
|
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"COC(=O)CCCCNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C"
]
}
|
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O.COC(=O)CCCCN
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O.COC(=O)CCCCN",
"role": "assistant"
}
] |
36
|
{
"selfies": [
"[C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C]"
],
"smiles": [
"Cc1cc(N)ccc1N(C)C"
]
}
|
Cc1cc([N+](=O)[O-])ccc1N(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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "Cc1cc([N+](=O)[O-])ccc1N(C)C",
"role": "assistant"
}
] |
37
|
{
"selfies": [
"[C][C][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][C][Br][C][=C][Ring1][=C]"
],
"smiles": [
"CCCc1ccc(OCCCCCCBr)cc1"
]
}
|
CCCc1ccc(O)cc1.OCCCCCCBr
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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(O)cc1.OCCCCCCBr",
"role": "assistant"
}
] |
38
|
{
"selfies": [
"[C][C][Branch1][Ring1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C=O)Oc1ccc(O)cc1"
]
}
|
CC(C=O)Oc1ccc(OCc2ccccc2)cc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(C=O)Oc1ccc(OCc2ccccc2)cc1",
"role": "assistant"
}
] |
39
|
{
"selfies": [
"[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"Cc1cc(C)c(S(=O)(=O)OCCNC(=O)OC(C)(C)C)c(C)c1"
]
}
|
CC(C)(C)OC(=O)NCCO.Cc1cc(C)c(S(=O)(=O)Cl)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: CC(C)(C)OC(=O)NCCO.Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1 .",
"role": "assistant"
}
] |
40
|
{
"selfies": [
"[C][C][C][C][C][C][C][C][O][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2]"
],
"smiles": [
"CCCCCCCCOCc1ccc(CO)cc1"
]
}
|
CCCCCCCCI.OCc1ccc(CO)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: CCCCCCCCI.OCc1ccc(CO)cc1 .",
"role": "assistant"
}
] |
41
|
{
"selfies": [
"[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2]"
],
"smiles": [
"O=C(O)Cc1ccc(O)c(Br)c1"
]
}
|
COc1ccc(CC(=O)O)cc1Br
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "COc1ccc(CC(=O)O)cc1Br",
"role": "assistant"
}
] |
42
|
{
"selfies": [
"[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][Branch2][Ring1][C][N][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"COc1cccc(C(NCCNC(=O)OC(C)(C)C)C(=O)O)c1"
]
}
|
COC(=O)C(NCCNC(=O)OC(C)(C)C)c1cccc(OC)c1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "COC(=O)C(NCCNC(=O)OC(C)(C)C)c1cccc(OC)c1",
"role": "assistant"
}
] |
43
|
{
"selfies": [
"[O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F]"
],
"smiles": [
"O=Cc1ccc(O)cc1F"
]
}
|
COc1ccc(C=O)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": "COc1ccc(C=O)c(F)c1",
"role": "assistant"
}
] |
44
|
{
"selfies": [
"[C][O][C][C][C][C][N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][F]"
],
"smiles": [
"COCCCCNc1c(N)cccc1F"
]
}
|
COCCCCNc1c(F)cccc1[N+](=O)[O-]
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "COCCCCNc1c(F)cccc1[N+](=O)[O-]",
"role": "assistant"
}
] |
45
|
{
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][Ring1][O][C]"
],
"smiles": [
"CC(=O)Nc1cc(Cl)c(C(=O)CCl)cc1C"
]
}
|
CC(=O)Nc1cc(Cl)ccc1C.O=C(Cl)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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CC(=O)Nc1cc(Cl)ccc1C.O=C(Cl)CCl",
"role": "assistant"
}
] |
46
|
{
"selfies": [
"[O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][C][Br][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F]"
],
"smiles": [
"O=C(CCCCCCCCBr)Nc1c(F)cc(F)cc1F"
]
}
|
Nc1c(F)cc(F)cc1F.O=C(O)CCCCCCCCBr
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Nc1c(F)cc(F)cc1F.O=C(O)CCCCCCCCBr",
"role": "assistant"
}
] |
47
|
{
"selfies": [
"[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]"
],
"smiles": [
"O=[N+]([O-])c1cc(Br)c(F)c([N+](=O)[O-])c1"
]
}
|
BrBr.O=[N+]([O-])c1ccc(F)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): BrBr.O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1 .",
"role": "assistant"
}
] |
48
|
{
"selfies": [
"[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][C][=O][=C][Ring1][=Branch2][F]"
],
"smiles": [
"COc1ccc(Cl)c(C=O)c1F"
]
}
|
CN(C)C=O.COc1ccc(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(C)C=O.COc1ccc(Cl)cc1F .",
"role": "assistant"
}
] |
49
|
{
"selfies": [
"[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"O=C(O)CCCCCCCCCCCc1ccccc1"
]
}
|
O=C(O)CCCCCCCCC=CCc1ccccc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "O=C(O)CCCCCCCCC=CCc1ccccc1",
"role": "assistant"
}
] |
50
|
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Cl][C][Branch1][C][F][=C][Ring1][#C]"
],
"smiles": [
"CCOC(=O)C(C)c1ccc(NS(=O)(=O)CCCCl)c(F)c1"
]
}
|
CCOC(=O)C(C)c1ccc(N)c(F)c1.O=S(=O)(Cl)CCCCl
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CCOC(=O)C(C)c1ccc(N)c(F)c1.O=S(=O)(Cl)CCCCl",
"role": "assistant"
}
] |
51
|
{
"selfies": [
"[C][C][=C][Branch1][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C]"
],
"smiles": [
"Cc1c(N)ccc(C#N)c1C"
]
}
|
Cc1c(C#N)ccc([N+](=O)[O-])c1C
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Cc1c(C#N)ccc([N+](=O)[O-])c1C",
"role": "assistant"
}
] |
52
|
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2]"
],
"smiles": [
"COC(=O)c1ccc(S(=O)(=O)Cl)cc1"
]
}
|
CO.O=C(Cl)c1ccc(S(=O)(=O)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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CO.O=C(Cl)c1ccc(S(=O)(=O)Cl)cc1",
"role": "assistant"
}
] |
53
|
{
"selfies": [
"[C][C][O][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring1][C][=O][=C][Ring1][=Branch2][O]"
],
"smiles": [
"CCOc1cc(Br)cc(C=O)c1O"
]
}
|
CCOc1cccc(C=O)c1O.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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CCOc1cccc(C=O)c1O.O=C1CCC(=O)N1Br",
"role": "assistant"
}
] |
54
|
{
"selfies": [
"[N][#C][C][=C][C][=C][Branch1][Ring2][C][=N][O][C][=C][Ring1][=Branch2]"
],
"smiles": [
"N#Cc1ccc(C=NO)cc1"
]
}
|
N#Cc1ccc(C=O)cc1.NO
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "N#Cc1ccc(C=O)cc1.NO",
"role": "assistant"
}
] |
55
|
{
"selfies": [
"[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]"
],
"smiles": [
"CCOP(=O)(OCC)C(CCc1ccccc1)NC(CC(C)C)C(=O)O"
]
}
|
CCOP(=O)(OCC)C(CCc1ccccc1)NC(CC(C)C)C(=O)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": "CCOP(=O)(OCC)C(CCc1ccccc1)NC(CC(C)C)C(=O)OCc1ccccc1",
"role": "assistant"
}
] |
56
|
{
"selfies": [
"[C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N]"
],
"smiles": [
"CN(C(=O)OC(C)(C)C)c1cc(Cl)ccc1N"
]
}
|
CN(C(=O)OC(C)(C)C)c1cc(Cl)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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CN(C(=O)OC(C)(C)C)c1cc(Cl)ccc1[N+](=O)[O-]",
"role": "assistant"
}
] |
57
|
{
"selfies": [
"[O][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"OCC(O)c1ccccc1"
]
}
|
O=C(CO)c1ccccc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "O=C(CO)c1ccccc1",
"role": "assistant"
}
] |
58
|
{
"selfies": [
"[C][C][=C][C][=C][Branch1][S][O][C][C][C][C][C][S][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P][S][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1ccc(OCCCCCSC(F)(F)F)cc1S(=O)CC(F)(F)F"
]
}
|
Cc1ccc(OCCCCCSC(F)(F)F)cc1SCC(F)(F)F.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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: Cc1ccc(OCCCCCSC(F)(F)F)cc1SCC(F)(F)F.O=C(OO)c1cccc(Cl)c1 .",
"role": "assistant"
}
] |
59
|
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NCCNC(=O)CCCCCNC(=O)CCNC(=O)OCc1ccccc1"
]
}
|
CC(C)(C)OC(=O)NCCN.O=C(O)CCCCCNC(=O)CCNC(=O)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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)NCCN.O=C(O)CCCCCNC(=O)CCNC(=O)OCc1ccccc1",
"role": "assistant"
}
] |
60
|
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][N][=C][Ring1][Branch2][C]"
],
"smiles": [
"COC(=O)c1cc(Br)cc(N)c1C"
]
}
|
COC(=O)c1cc(Br)cc([N+](=O)[O-])c1C
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "COC(=O)c1cc(Br)cc([N+](=O)[O-])c1C",
"role": "assistant"
}
] |
61
|
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]"
],
"smiles": [
"CC(C)(C)OC(=O)Nc1ccc(S(C)(=O)=O)cc1"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CS(=O)(=O)c1ccc(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": "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.CS(=O)(=O)c1ccc(N)cc1 .",
"role": "assistant"
}
] |
62
|
{
"selfies": [
"[C][#C][C][=C][C][=C][C][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][F]"
],
"smiles": [
"C#Cc1cccc(CO[Si](C)(C)C(C)(C)C)c1F"
]
}
|
CC(C)(C)[Si](C)(C)OCc1cccc(C#C[Si](C)(C)C)c1F
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: CC(C)(C)[Si](C)(C)OCc1cccc(C#C[Si](C)(C)C)c1F .",
"role": "assistant"
}
] |
63
|
{
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O]"
],
"smiles": [
"CC(=O)Nc1cc(Cl)ccc1O"
]
}
|
CC(=O)OC(C)=O.Nc1cc(Cl)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": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "CC(=O)OC(C)=O.Nc1cc(Cl)ccc1O",
"role": "assistant"
}
] |
64
|
{
"selfies": [
"[N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N]"
],
"smiles": [
"Nc1cc(F)cc(Br)c1N"
]
}
|
Nc1c(Br)cc(F)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": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "Nc1c(Br)cc(F)cc1[N+](=O)[O-]",
"role": "assistant"
}
] |
65
|
{
"selfies": [
"[C][C][Branch1][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)N(C(=O)C(Cc1ccc(C#N)cc1)NC(=O)OC(C)(C)C)C(C)C"
]
}
|
CC(C)(C)OC(=O)NC(Cc1ccc(C#N)cc1)C(=O)O.CC(C)NC(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 CC(C)(C)OC(=O)NC(Cc1ccc(C#N)cc1)C(=O)O.CC(C)NC(C)C .",
"role": "assistant"
}
] |
66
|
{
"selfies": [
"[N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Nc1c([N+](=O)[O-])cc(Br)cc1C(F)(F)F"
]
}
|
BrBr.Nc1c([N+](=O)[O-])cccc1C(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": "BrBr.Nc1c([N+](=O)[O-])cccc1C(F)(F)F",
"role": "assistant"
}
] |
67
|
{
"selfies": [
"[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][O][C][=C][Ring1][#Branch2][F]"
],
"smiles": [
"Cc1cc([N+](=O)[O-])c(O)cc1F"
]
}
|
Cc1ccc(O)cc1F.O=[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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): Cc1ccc(O)cc1F.O=[N+]([O-])O .",
"role": "assistant"
}
] |
68
|
{
"selfies": [
"[C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C]"
],
"smiles": [
"CC(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1"
]
}
|
CC(=O)Cc1ccc(O)cc1.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": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "CC(=O)Cc1ccc(O)cc1.CC(C)(C)[Si](C)(C)Cl",
"role": "assistant"
}
] |
69
|
{
"selfies": [
"[C][O][N][=C][Branch1][Ring1][C][F][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]"
],
"smiles": [
"CON=C(CF)Cc1ccc(Cl)cc1Cl"
]
}
|
CON.O=C(CF)Cc1ccc(Cl)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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CON.O=C(CF)Cc1ccc(Cl)cc1Cl",
"role": "assistant"
}
] |
70
|
{
"selfies": [
"[C][O][N][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl]"
],
"smiles": [
"CON=Cc1ccc(F)cc1Cl"
]
}
|
CON.O=Cc1ccc(F)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": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "CON.O=Cc1ccc(F)cc1Cl",
"role": "assistant"
}
] |
71
|
{
"selfies": [
"[C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][#N]"
],
"smiles": [
"COc1cc(N)ccc1C#N"
]
}
|
COc1cc([N+](=O)[O-])ccc1C#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": "COc1cc([N+](=O)[O-])ccc1C#N",
"role": "assistant"
}
] |
72
|
{
"selfies": [
"[O][=C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2]"
],
"smiles": [
"O=Cc1ccc(Cl)c(Br)c1"
]
}
|
OCc1ccc(Cl)c(Br)c1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "OCc1ccc(Cl)c(Br)c1",
"role": "assistant"
}
] |
73
|
{
"selfies": [
"[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)CCNC(=O)Oc1ccccc1"
]
}
|
CC(C)CCN.O=C(Cl)Oc1ccccc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)CCN.O=C(Cl)Oc1ccccc1",
"role": "assistant"
}
] |
74
|
{
"selfies": [
"[N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O]"
],
"smiles": [
"Nc1cc(F)c(F)cc1C(=O)O"
]
}
|
O=C(O)c1cc(F)c(F)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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "O=C(O)c1cc(F)c(F)cc1[N+](=O)[O-]",
"role": "assistant"
}
] |
75
|
{
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCCCCCCCCCCCOc1ccc(Br)cc1"
]
}
|
CCCCCCCCCCCCBr.Oc1ccc(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": "CCCCCCCCCCCCBr.Oc1ccc(Br)cc1",
"role": "assistant"
}
] |
76
|
{
"selfies": [
"[O][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1]"
],
"smiles": [
"OCc1ccc(I)cc1"
]
}
|
O=C(O)c1ccc(I)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": "O=C(O)c1ccc(I)cc1",
"role": "assistant"
}
] |
77
|
{
"selfies": [
"[O][=C][Branch1][C][Cl][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl]"
],
"smiles": [
"O=C(Cl)c1cc([N+](=O)[O-])ccc1Cl"
]
}
|
O=C(O)c1cc([N+](=O)[O-])ccc1Cl.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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "O=C(O)c1cc([N+](=O)[O-])ccc1Cl.O=S(Cl)Cl",
"role": "assistant"
}
] |
78
|
{
"selfies": [
"[C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(=O)NCCc1cccc(N)c1"
]
}
|
CC(=O)NCCc1cccc([N+](=O)[O-])c1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CC(=O)NCCc1cccc([N+](=O)[O-])c1",
"role": "assistant"
}
] |
79
|
{
"selfies": [
"[O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"OCCOc1ccc(F)cc1"
]
}
|
CCOC(=O)COc1ccc(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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CCOC(=O)COc1ccc(F)cc1 .",
"role": "assistant"
}
] |
80
|
{
"selfies": [
"[C][O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][O]"
],
"smiles": [
"COCOc1ccc(Br)cc1CO"
]
}
|
COCOc1ccc(Br)cc1C=O
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: COCOc1ccc(Br)cc1C=O .",
"role": "assistant"
}
] |
81
|
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][N][=C][Ring1][Branch2][C]"
],
"smiles": [
"COC(=O)c1cc(Br)cc(N)c1C"
]
}
|
COC(=O)c1cc(Br)cc([N+](=O)[O-])c1C
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)c1cc(Br)cc([N+](=O)[O-])c1C",
"role": "assistant"
}
] |
82
|
{
"selfies": [
"[C][C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCOCCNS(=O)(=O)c1ccc(I)cc1"
]
}
|
CCOCCN.O=S(=O)(Cl)c1ccc(I)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 identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "CCOCCN.O=S(=O)(Cl)c1ccc(I)cc1",
"role": "assistant"
}
] |
83
|
{
"selfies": [
"[C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)OCc1ccccc1"
]
}
|
CC(N)C(=O)NCC(=O)OCc1ccccc1.CC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)O
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "CC(N)C(=O)NCC(=O)OCc1ccccc1.CC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)O",
"role": "assistant"
}
] |
84
|
{
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][=C][Ring1][=Branch2]"
],
"smiles": [
"CCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)Cl)cc1"
]
}
|
CCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)O)cc1.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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)O)cc1.O=S(Cl)Cl .",
"role": "assistant"
}
] |
85
|
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C"
]
}
|
CC(C)(C)OC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.CI",
"role": "assistant"
}
] |
86
|
{
"selfies": [
"[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CC(=O)Nc1cc(Br)ccc1OC(F)(F)F"
]
}
|
CC(=O)OC(C)=O.Nc1cc(Br)ccc1OC(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": "CC(=O)OC(C)=O.Nc1cc(Br)ccc1OC(F)(F)F",
"role": "assistant"
}
] |
87
|
{
"selfies": [
"[C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][I]"
],
"smiles": [
"COCOCc1ccccc1I"
]
}
|
COCCl.OCc1ccccc1I
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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: COCCl.OCc1ccccc1I .",
"role": "assistant"
}
] |
88
|
{
"selfies": [
"[C][C][=Branch1][C][=O][O][C][C][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F]"
],
"smiles": [
"CC(=O)OCCc1c(F)cc(Br)cc1F"
]
}
|
CC(=O)OC(C)=O.OCCc1c(F)cc(Br)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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(=O)OC(C)=O.OCCc1c(F)cc(Br)cc1F",
"role": "assistant"
}
] |
89
|
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NCC(O)c1ccccc1"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCC(O)c1ccccc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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.NCC(O)c1ccccc1 .",
"role": "assistant"
}
] |
90
|
{
"selfies": [
"[C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)NC(=O)OC(C)(C)C"
]
}
|
CC(C)C(O)C(C)NC(=O)OC(C)(C)C.O=C(O)c1ccc([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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)C(O)C(C)NC(=O)OC(C)(C)C.O=C(O)c1ccc([N+](=O)[O-])cc1",
"role": "assistant"
}
] |
91
|
{
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]"
],
"smiles": [
"CCOC(=O)CCCCCNC(=O)Nc1cc(C)c(Br)c([N+](=O)[O-])c1"
]
}
|
CCOC(=O)CCCCCN=C=O.Cc1cc(N)cc([N+](=O)[O-])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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CCOC(=O)CCCCCN=C=O.Cc1cc(N)cc([N+](=O)[O-])c1Br .",
"role": "assistant"
}
] |
92
|
{
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl]"
],
"smiles": [
"COC(=O)c1cc(Br)ccc1Cl"
]
}
|
CO.O=C(O)c1cc(Br)ccc1Cl
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "CO.O=C(O)c1cc(Br)ccc1Cl",
"role": "assistant"
}
] |
93
|
{
"selfies": [
"[O][=C][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O]"
],
"smiles": [
"O=Cc1ccc(CCC(=O)O)cc1"
]
}
|
O=C(O)CCc1ccc(CO)cc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: O=C(O)CCc1ccc(CO)cc1 .",
"role": "assistant"
}
] |
94
|
{
"selfies": [
"[C][=C][C][O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C]"
],
"smiles": [
"C=CCOCCc1ccc(OCC(O)CNC(C)C)cc1"
]
}
|
C=CCOCCc1ccc(OCC2CO2)cc1.CC(C)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": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.",
"role": "user"
},
{
"content": "Here are possible reactants: C=CCOCCc1ccc(OCC2CO2)cc1.CC(C)N .",
"role": "assistant"
}
] |
95
|
{
"selfies": [
"[C][O][C][=C][C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][O][C]"
],
"smiles": [
"COc1cc(C=CC(=O)O)ccc1C"
]
}
|
COC(=O)C=Cc1ccc(C)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): COC(=O)C=Cc1ccc(C)c(OC)c1 .",
"role": "assistant"
}
] |
96
|
{
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]"
],
"smiles": [
"CS(=O)(=O)OCCOCc1ccc(C#N)cc1"
]
}
|
CS(=O)(=O)Cl.N#Cc1ccc(COCCO)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": "CS(=O)(=O)Cl.N#Cc1ccc(COCCO)cc1",
"role": "assistant"
}
] |
97
|
{
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][Branch1][C][C][C][Br][=C][Ring1][#Branch2]"
],
"smiles": [
"COc1cccc(CCCBr)c1"
]
}
|
COc1cccc(CCCO)c1.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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "COc1cccc(CCCO)c1.O=C1CCC(=O)N1Br",
"role": "assistant"
}
] |
98
|
{
"selfies": [
"[C][C][C][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2][O]"
],
"smiles": [
"CCCc1c(O)ccc(C(N)=O)c1O"
]
}
|
C=CCc1c(O)ccc(C(N)=O)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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "C=CCc1c(O)ccc(C(N)=O)c1O",
"role": "assistant"
}
] |
99
|
{
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NCC(C)(C)SCc1ccccc1"
]
}
|
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(CN)SCc1ccccc1
|
[
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)OC(=O)OC(=O)OC(C)(C)C.CC(C)(CN)SCc1ccccc1",
"role": "assistant"
}
] |
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