MMChat SFT
Collection
27 items
•
Updated
id
int64 0
129k
| molecules
dict | messages
listlengths 3
3
| ground_truth
stringclasses 1
value |
|---|---|---|---|
0 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][=N][N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"COc1cccc(C2CC(C)(C)c3cc(C(=O)NS(C)(=O)=O)ccc3N2)c1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "COc1cccc(C2CC(C)(C)c3cc(C(=O)O)ccc3N2)c1.CS(N)(=O)=O",
"role": "assistant"
}
] | |
1 | {
"selfies": [
"[C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]"
],
"smiles": [
"CC(Oc1ccc(C#N)cn1)C1CN(Cc2ccccc2)CC1c1ccc(C#N)cc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.",
"role": "user"
},
{
"content": "Here are possible reactants: CC(O)C1CN(Cc2ccccc2)CC1c1ccc(C#N)cc1.N#Cc1ccc(Cl)nc1 .",
"role": "assistant"
}
] | |
2 | {
"selfies": [
"[C][O][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1][C][C][N][C][Ring1][Ring2]"
],
"smiles": [
"COc1c(C(C)NC(=O)OCc2ccccc2)cc(Cl)c(Cl)c1C1CNC1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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: COc1c(C(C)NC(=O)OCc2ccccc2)cc(Cl)c(Cl)c1C1CN(C(=O)OC(C)(C)C)C1 .",
"role": "assistant"
}
] | |
3 | {
"selfies": [
"[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][=Branch2][Cl]"
],
"smiles": [
"O=[N+]([O-])c1cc(F)c(Cl)c(Br)c1Cl"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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: BrBr.O=[N+]([O-])c1cc(F)c(Cl)cc1Cl .",
"role": "assistant"
}
] | |
4 | {
"selfies": [
"[O][=C][Branch1][C][O][C][=C][N][=C][Branch2][Ring2][#Branch1][N][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][O]"
],
"smiles": [
"O=C(O)c1cnc(N2CC3CN(S(=O)(=O)c4ccc5ccccc5c4)CC3C2)nc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "CCOC(=O)c1cnc(N2CC3CN(S(=O)(=O)c4ccc5ccccc5c4)CC3C2)nc1",
"role": "assistant"
}
] | |
5 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring2][#Branch2][N][C][C][C][Branch2][Ring1][#C][O][Si][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][N]"
],
"smiles": [
"CCOC(=O)c1csc(N2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)n1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CCOC(=O)c1csc(N2CCC(O)C2)n1",
"role": "assistant"
}
] | |
6 | {
"selfies": [
"[C][C][C][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][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]"
],
"smiles": [
"CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "CCCCCCCCCCCCCCCCCCCCCC(=O)Cl.Nc1ccc([N+](=O)[O-])cc1",
"role": "assistant"
}
] | |
7 | {
"selfies": [
"[O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1]"
],
"smiles": [
"O=C(O)c1cccnc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be COC(=O)c1cccnc1 .",
"role": "assistant"
}
] | |
8 | {
"selfies": [
"[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][NH1][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1]"
],
"smiles": [
"CN(C)C(=O)C(O)c1ccccc1-c1ccc2[nH]c(COc3ccc(C(F)(F)F)cc3)nc2c1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CNC.O=C(O)C(O)c1ccccc1-c1ccc2[nH]c(COc3ccc(C(F)(F)F)cc3)nc2c1",
"role": "assistant"
}
] | |
9 | {
"selfies": [
"[C][C][=C][Branch1][Ring1][C][O][C][=C][N][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"Cc1c(CO)c2cnnc(NCc3ccccc3)c2n1Cc1ccccc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Cc1c(C=O)c2cnnc(NCc3ccccc3)c2n1Cc1ccccc1",
"role": "assistant"
}
] | |
10 | {
"selfies": [
"[C][N][C][C][C][Branch2][Ring2][C][S][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CN1CCC(Sc2cc(F)cc(NC(=O)c3ccc(F)cc3Cl)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": "<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: CN1CCC(Sc2cc(N)cc(F)c2)CC1.O=C(Cl)c1ccc(F)cc1Cl .",
"role": "assistant"
}
] | |
11 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"CC(=O)OC(CCc1ccc(-c2ccccc2)cc1)CC(=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": "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.CC(C)(C)OC(=O)CC(O)CCc1ccc(-c2ccccc2)cc1",
"role": "assistant"
}
] | |
12 | {
"selfies": [
"[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C]"
],
"smiles": [
"CC(C)COC(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)COC(=O)Cl.CN1c2ccccc2C(c2ccccc2F)=NCC1CN",
"role": "assistant"
}
] | |
13 | {
"selfies": [
"[C][N][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C]"
],
"smiles": [
"CN(c1nnc(C(F)(F)F)s1)C1CCN(Cc2ccc(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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CN(c1nnc(C(F)(F)F)s1)C1CCNCC1.Fc1ccc(CCl)cc1 .",
"role": "assistant"
}
] | |
14 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=Branch2][N][Ring1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]"
],
"smiles": [
"COC(=O)COc1cccc2c1c1c(C(N)=O)cccc1n2Cc1cccc(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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "COC(=O)CBr.NC(=O)c1cccc2c1c1c(O)cccc1n2Cc1cccc(C(F)(F)F)c1",
"role": "assistant"
}
] | |
15 | {
"selfies": [
"[O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][O][Ring1][P]"
],
"smiles": [
"O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCO2"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCO2 .",
"role": "assistant"
}
] | |
16 | {
"selfies": [
"[O][=C][Branch2][Ring1][S][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring1][O][=O]"
],
"smiles": [
"O=C(Nc1cccc(-c2cnn(Cc3ccccc3)c2)c1)c1cc2cccc(O)c2oc1=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": "Nc1cccc(-c2cnn(Cc3ccccc3)c2)c1.O=C(O)c1cc2cccc(O)c2oc1=O",
"role": "assistant"
}
] | |
17 | {
"selfies": [
"[C][C][NH1][C][Branch2][Ring2][O][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N]"
],
"smiles": [
"Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<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)N1CCN(CCN)CC1.Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)O .",
"role": "assistant"
}
] | |
18 | {
"selfies": [
"[N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C][Br]"
],
"smiles": [
"Nc1ccc(-c2nc3ccccc3s2)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": "<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: BrBr.Nc1ccc(-c2nc3ccccc3s2)cc1 .",
"role": "assistant"
}
] | |
19 | {
"selfies": [
"[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring1][=Branch1][=O]"
],
"smiles": [
"Cc1cc(Cl)cc2c1OCCC2=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: Cc1cc(Cl)ccc1OCCC(=O)O .",
"role": "assistant"
}
] | |
20 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2]"
],
"smiles": [
"COC(=O)c1ccc(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": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "CO.O=C(O)c1ccc(Cl)c(Br)c1",
"role": "assistant"
}
] | |
21 | {
"selfies": [
"[C][C][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][#C][C][=C][N][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][=C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][O]"
],
"smiles": [
"CC1CCN(C(=O)N2CCOc3ccc(-c4cnc(N)c(N)c4)cc3C2)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": "CC1CCN(C(=O)N2CCOc3ccc(-c4cnc(N)c([N+](=O)[O-])c4)cc3C2)CC1",
"role": "assistant"
}
] | |
22 | {
"selfies": [
"[C][C][O][C][C][=C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][#Branch2][N][=C][Ring2][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CCOCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "CCI.NC(=O)c1c(NC(=O)Cn2cc(CO)c(C(F)(F)F)n2)sc2c1CCCC2",
"role": "assistant"
}
] | |
23 | {
"selfies": [
"[N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][N][=C][Ring1][N][N][Ring1][#C][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]"
],
"smiles": [
"Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "NCc1ccc(-n2c(-c3cccnc3N)nc3cc(-c4cccnc4)cnc32)cc1.O=C(O)c1ccccc1",
"role": "assistant"
}
] | |
24 | {
"selfies": [
"[O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"O=C(NCC1CC1)c1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)nc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "COC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)nc1.NCC1CC1",
"role": "assistant"
}
] | |
25 | {
"selfies": [
"[O][C][C][=C][C][Branch1][C][Cl][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][#Branch2]"
],
"smiles": [
"OCc1cc(Cl)c2cn[nH]c2c1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "O=C(O)c1cc(Cl)c2cn[nH]c2c1",
"role": "assistant"
}
] | |
26 | {
"selfies": [
"[C][C][C][C][C][C][C][C][C][C][O][C][=C][C][Branch1][Ring1][C][Cl][=C][C][Branch1][N][O][C][C][C][C][C][C][C][C][C][C][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"CCCCCCCCCCOc1cc(CCl)cc(OCCCCCCCCCC)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 CCCCCCCCCCOc1cc(CO)cc(OCCCCCCCCCC)c1.O=S(Cl)Cl .",
"role": "assistant"
}
] | |
27 | {
"selfies": [
"[C][C][C][=Branch1][=C][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O]"
],
"smiles": [
"CCC(=Cc1cccc(OC)c1)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): CCOC(=O)C(=Cc1cccc(OC)c1)CC .",
"role": "assistant"
}
] | |
28 | {
"selfies": [
"[C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]"
],
"smiles": [
"C=C(C)C(=O)Nc1ccc(C(=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": "<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=C(C)C(=O)O.Nc1ccc(C(=O)O)cc1 .",
"role": "assistant"
}
] | |
29 | {
"selfies": [
"[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C]"
],
"smiles": [
"Cc1ccc(S(=O)(=O)Oc2ccc(O)c(O)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": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "Cc1ccc(S(=O)(=O)Cl)cc1.Oc1ccc(O)c(O)c1",
"role": "assistant"
}
] | |
30 | {
"selfies": [
"[C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][Cl]"
],
"smiles": [
"CN1C(=O)N(c2ccccn2)CC1C(=O)NCc1cccc(C(F)(F)F)c1Cl"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CN1C(=O)N(c2ccccn2)CC1C(=O)O.NCc1cccc(C(F)(F)F)c1Cl",
"role": "assistant"
}
] | |
31 | {
"selfies": [
"[C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][Branch2][Ring1][#Branch2][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][N][C][C][C][Ring2][Ring1][Ring2][=O]"
],
"smiles": [
"CCC(=O)C1=C(O)CC(c2c(C)c(N)c(C)c(C(C)=O)c2C)CC1=O"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.",
"role": "user"
},
{
"content": "Here are possible reactants: CCC(=O)C1=C(O)CC(c2c(C)c(C(C)=O)c(C)c([N+](=O)[O-])c2C)CC1=O .",
"role": "assistant"
}
] | |
32 | {
"selfies": [
"[C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][Ring2][Ring1][Branch2]"
],
"smiles": [
"CN1C(=O)CCc2c(OCC3CO3)ccc(OCc3ccccc3)c21"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CI.O=C1CCc2c(OCC3CO3)ccc(OCc3ccccc3)c2N1",
"role": "assistant"
}
] | |
33 | {
"selfies": [
"[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Br]"
],
"smiles": [
"NC(=O)c1ccc(C(=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 list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "COC(=O)c1ccc(C(N)=O)c(Br)c1",
"role": "assistant"
}
] | |
34 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring1][P][C][O][C][Branch1][#Branch1][C][Branch1][C][C][C][=O][C][Branch1][C][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2]"
],
"smiles": [
"COc1ccc(COC(C(C)C=O)C(C)CO[Si](C)(C)C(C)(C)C)cc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "COc1ccc(COC(C(C)CO)C(C)CO[Si](C)(C)C(C)(C)C)cc1",
"role": "assistant"
}
] | |
35 | {
"selfies": [
"[N][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"NCC(CNS(=O)(=O)c1cccc2cnccc12)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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "NCC(CN)c1ccccc1.O=S(=O)(Cl)c1cccc2cnccc12",
"role": "assistant"
}
] | |
36 | {
"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][N][=N][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)OCc1cccc(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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CC(C)(C)[Si](C)(C)Cl.Nc1cccc(CO)n1",
"role": "assistant"
}
] | |
37 | {
"selfies": [
"[C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1]"
],
"smiles": [
"Cc1nc(N2CCOCC2)c2cccc([N+](=O)[O-])c2n1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): C1COCCN1.Cc1nc(Cl)c2cccc([N+](=O)[O-])c2n1 .",
"role": "assistant"
}
] | |
38 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][N][=C][Ring1][O]"
],
"smiles": [
"CC(C)(C)c1ccc(S(C)(=O)=O)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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CC(C)(C)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1",
"role": "assistant"
}
] | |
39 | {
"selfies": [
"[C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=N][C][Branch1][S][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][Ring1][F]"
],
"smiles": [
"CCC(CN1C(=O)c2ccccc2C1=O)Nc1nc(Nc2ccc3ncccc3c2)c(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": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CCC(N)CN1C(=O)c2ccccc2C1=O.N#Cc1cc(F)c(Cl)nc1Nc1ccc2ncccc2c1",
"role": "assistant"
}
] | |
40 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C]"
],
"smiles": [
"COC(=O)c1ccc([N+](=O)[O-])cc1C"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: CO.Cc1cc([N+](=O)[O-])ccc1C(=O)O .",
"role": "assistant"
}
] | |
41 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N]"
],
"smiles": [
"COc1ccc(C(F)(F)F)cc1N"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be COc1ccc(C(F)(F)F)cc1[N+](=O)[O-] .",
"role": "assistant"
}
] | |
42 | {
"selfies": [
"[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]"
],
"smiles": [
"O=C(O)c1cc2ccccc2n1Cc1ccc(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": "CCOC(=O)c1cc2ccccc2n1Cc1ccc(F)cc1",
"role": "assistant"
}
] | |
43 | {
"selfies": [
"[C][C][Branch1][C][C][N][C][=N][C][Branch2][Ring2][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][=Branch2][Ring1][P][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch2][F]"
],
"smiles": [
"CC(C)Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(F)c(Cl)c32)c(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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CCOC(=O)c1cn(-c2nc(NC(C)C)c(F)cc2F)c2c(Cl)c(F)c(F)cc2c1=O",
"role": "assistant"
}
] | |
44 | {
"selfies": [
"[C][C][C][C][C][C][C][Branch2][Ring2][C][C][=C][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2]"
],
"smiles": [
"CCCC1CCC(c2ccc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)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": "CCCC1CCC(c2ccc3cc(O)ccc3c2)CC1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"role": "assistant"
}
] | |
45 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C]"
],
"smiles": [
"Cc1cc2cccc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c2n1C"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)CCn1c(=O)n(Cc2cccc3cc(C)n(C)c23)c2ccccc21 .",
"role": "assistant"
}
] | |
46 | {
"selfies": [
"[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring2][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1]"
],
"smiles": [
"Cc1ccc2c(c1)N(CC(=O)c1ccccc1C)C(=O)C(NC(=O)OC(C)(C)C)CN2C1CCCCC1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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): Cc1ccc2c(c1)N(CC(=O)c1ccccc1C)C(=O)C(NC(=O)OC(C)(C)C)CN2C1C=CCCC1 .",
"role": "assistant"
}
] | |
47 | {
"selfies": [
"[C][S][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][N][Ring1][=Branch2][C]"
],
"smiles": [
"CSc1c(S(N)(=O)=O)ccn1C"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CSc1c(S(=O)(=O)NC(C)(C)C)ccn1C",
"role": "assistant"
}
] | |
48 | {
"selfies": [
"[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][N][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][C][C][C][Ring1][O]"
],
"smiles": [
"O=C(CCc1ccccc1)Nc1cc2c3c(c1)c1c(n3CCC2)CCCCC1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Nc1cc2c3c(c1)c1c(n3CCC2)CCCCC1.O=C(Cl)CCc1ccccc1",
"role": "assistant"
}
] | |
49 | {
"selfies": [
"[O][=C][N][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=N][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1]"
],
"smiles": [
"O=c1nc(N(Cc2nnn[nH]2)c2ccc(Cl)cc2)sc2ncccc12"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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#CCN(c1ccc(Cl)cc1)c1nc(=O)c2cccnc2s1.[N-]=[N+]=[N-]",
"role": "assistant"
}
] | |
50 | {
"selfies": [
"[C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"Cc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)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": "COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(C)cc2)cc1",
"role": "assistant"
}
] | |
51 | {
"selfies": [
"[C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][NH1][N][=C][Branch1][Ring1][O][C][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][N][C]"
],
"smiles": [
"CCN(c1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F)S(=O)(=O)NC"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCN(c1ccc(F)c(C(=O)O)c1F)S(=O)(=O)NC.COc1n[nH]c2ncc(N)cc12",
"role": "assistant"
}
] | |
52 | {
"selfies": [
"[N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][S][=N][O][Ring2][Ring1][Branch1]"
],
"smiles": [
"NC(=O)c1cc(-c2ccc(Cn3ccc4ccccc43)cc2)no1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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: NC(=O)c1cc(-c2ccc(CBr)cc2)no1.c1ccc2[nH]ccc2c1 .",
"role": "assistant"
}
] | |
53 | {
"selfies": [
"[C][C][C][O][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]"
],
"smiles": [
"CCCON=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": "<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: CCCON=C(C(=O)OCC)c1csc(N)n1 .",
"role": "assistant"
}
] | |
54 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][C][C][Branch2][Ring2][#Branch2][O][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][P][C][C][Ring2][Ring1][=C]"
],
"smiles": [
"CN(C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(=O)Nc2ccc(F)cn2)CC4)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): CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(=O)Nc2ccc(F)cn2)CC4)CC1 .",
"role": "assistant"
}
] | |
55 | {
"selfies": [
"[C][C][C][=N][NH1][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][=N][Ring1][#Branch2]"
],
"smiles": [
"CCc1n[nH]c2cc(C(=O)OC)ccc12"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CCc1n[nH]c2cc(C(=O)O)ccc12.CO",
"role": "assistant"
}
] | |
56 | {
"selfies": [
"[N][=C][Branch1][C][N][C][=C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][Branch2][Ring1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=N][N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C][=C][C][Ring2][Ring1][P][=C][Ring2][Ring2][Branch1]"
],
"smiles": [
"N=C(N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(NC=NNCCCCN4CCOCC4)cc3)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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "N=C(N)c1ccc2c(CC(N)=O)c(O)ccc2c1.O=C(O)c1ccc(NC=NNCCCCN2CCOCC2)cc1",
"role": "assistant"
}
] | |
57 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring1][C]"
],
"smiles": [
"COC(=O)Cc1cc2ccc(F)cc2c(OS(=O)(=O)C(F)(F)F)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)Cc1cc2ccc(F)cc2c(O)c1C.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"role": "assistant"
}
] | |
58 | {
"selfies": [
"[O][=C][Branch1][C][O][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][N]"
],
"smiles": [
"O=C(O)C1CCN(c2cccc(Br)c2)C1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): COC(=O)C1CCN(c2cccc(Br)c2)C1 .",
"role": "assistant"
}
] | |
59 | {
"selfies": [
"[C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring2]"
],
"smiles": [
"CNc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "C1CNC1.CNc1ccc(C(=O)O)cc1S(=O)(=O)Cl",
"role": "assistant"
}
] | |
60 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)C(=O)OCCOc1ccccc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)C(=O)Cl.OCCOc1ccccc1 .",
"role": "assistant"
}
] | |
61 | {
"selfies": [
"[C][C][N][=C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=O][S][C][=Ring1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=N][Ring1][=Branch1]"
],
"smiles": [
"Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1cccnn1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)O.NCc1cccnn1",
"role": "assistant"
}
] | |
62 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][=C]"
],
"smiles": [
"COc1ccc(-c2ccc(C#N)cc2)cc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "OK. The reactants may be COc1ccc(-c2ccc(C(N)=O)cc2)cc1 .",
"role": "assistant"
}
] | |
63 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][=C]"
],
"smiles": [
"Cc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(C#N)cc2)c1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<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(=O)O)c1ccc(C#N)cc1.Cc1cccc(-c2nc(C(F)(F)F)ccc2CN)c1 .",
"role": "assistant"
}
] | |
64 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][N][=C][Branch1][C][F][C][=C][Ring1][Branch2][F]"
],
"smiles": [
"COC(=O)Oc1cc(N)c(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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "COC(=O)Oc1cc([N+](=O)[O-])c(F)cc1F",
"role": "assistant"
}
] | |
65 | {
"selfies": [
"[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][N][=C][Branch1][Ring1][S][C][S][C][Ring1][#Branch1][=C][Ring1][O][Cl][=C][C][=N][Ring2][Ring1][Ring1]"
],
"smiles": [
"CNC(=O)c1cc(Oc2ccc3nc(SC)sc3c2Cl)ccn1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CNC(=O)c1cc(Cl)ccn1.CSc1nc2ccc(O)c(Cl)c2s1",
"role": "assistant"
}
] | |
66 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl]"
],
"smiles": [
"COC(=O)C=Cc1ccc(N)cc1NC(=O)NC(=O)c1cc(F)c(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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "COC(=O)C=Cc1ccc([N+](=O)[O-])cc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl",
"role": "assistant"
}
] | |
67 | {
"selfies": [
"[Br][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][#Branch1][N][=C][Ring1][=N]"
],
"smiles": [
"Brc1cnc(N2CCCNCC2)nc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "C1CNCCNC1.Clc1ncc(Br)cn1",
"role": "assistant"
}
] | |
68 | {
"selfies": [
"[C][C][Branch1][C][C][Branch2][Ring1][C][C][C][Branch1][C][O][Branch1][Ring1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F]"
],
"smiles": [
"CC(C)(CC(O)(C=O)C(F)(F)F)c1cc(F)ccc1F"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(CC(O)(CO)C(F)(F)F)c1cc(F)ccc1F",
"role": "assistant"
}
] | |
69 | {
"selfies": [
"[C][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][N][=C][Branch1][#C][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][N][=C][Ring1][#C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CCCC(C(=O)OC)c1c(C)nc(N2CC(C)CC(C)C2)nc1-c1ccc(C)cc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "CC1CNCC(C)C1.CCCC(C(=O)OC)c1c(C)nc(Cl)nc1-c1ccc(C)cc1",
"role": "assistant"
}
] | |
70 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)NC(CCNS(C)(=O)=O)c1ccc(Cl)cc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)NC(CCN)c1ccc(Cl)cc1.CS(=O)(=O)Cl",
"role": "assistant"
}
] | |
71 | {
"selfies": [
"[S][C][=N][N][=N][N][Ring1][Branch1][C][C][=N][N][=N][NH1][Ring1][Branch1]"
],
"smiles": [
"Sc1nnnn1Cc1nnn[nH]1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "N#CCn1nnnc1S.[N-]=[N+]=[N-]",
"role": "assistant"
}
] | |
72 | {
"selfies": [
"[C][C][=C][C][=C][Branch1][=C][C][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][O][=Ring1][#Branch1][O][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=N]"
],
"smiles": [
"Cc1cc2c(c3ccc(=O)[nH]c13)OC(CNC(=O)CCNC(=O)OCc1ccccc1)C2"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Cc1cc2c(c3ccc(=O)[nH]c13)OC(CN)C2.O=C(O)CCNC(=O)OCc1ccccc1",
"role": "assistant"
}
] | |
73 | {
"selfies": [
"[C][O][C][C][=C][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][N]"
],
"smiles": [
"COCc1c[nH]c(-c2ccc(O)cc2)n1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<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: COCc1c[nH]c(-c2ccc(OCc3ccccc3)cc2)n1 .",
"role": "assistant"
}
] | |
74 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][=C][Ring1][P][F][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C]"
],
"smiles": [
"CN(C)CC(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)cc2c1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CN(C)CC(=O)O.N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cc4cc(N)ccc4[nH]3)c2F)c1",
"role": "assistant"
}
] | |
75 | {
"selfies": [
"[C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][Ring1][=C]"
],
"smiles": [
"CC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(C=O)ccc1-2"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Possible reactant(s): CC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(CO)ccc1-2 .",
"role": "assistant"
}
] | |
76 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][O][Ring1][S]"
],
"smiles": [
"COC(=O)NCC1Cc2cc(Cl)cc(C3CCCCC3)c2O1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)Cl.NCC1Cc2cc(Cl)cc(C3CCCCC3)c2O1",
"role": "assistant"
}
] | |
77 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring1][S]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)N1CCC(O)CC1.O=[N+]([O-])c1ccc(F)cc1",
"role": "assistant"
}
] | |
78 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N][C]"
],
"smiles": [
"COC(=O)c1cc(C(F)(F)F)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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: CI.Cc1c(C(=O)O)cc(C(F)(F)F)cc1[N+](=O)[O-] .",
"role": "assistant"
}
] | |
79 | {
"selfies": [
"[C][C][=C][Branch1][Ring1][C][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"Cc1c(CO)cccc1OCC(=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": "CC(C)(C)OC(=O)CBr.Cc1c(O)cccc1CO",
"role": "assistant"
}
] | |
80 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][O][C][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][Br][=C][Ring2][Ring1][C][O][C][=Branch1][C][=O][O]"
],
"smiles": [
"CC(C)(C)OC(=O)NC(CCCCNS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O)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": "CC(C)(C)OC(=O)NC(CCCCNS(=O)(=O)c1c(Cl)ccc(N)c1O)C(=O)O.O=C=Nc1ccccc1Br",
"role": "assistant"
}
] | |
81 | {
"selfies": [
"[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=C][C][=C][C][=C][Branch1][=N][O][C][C][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CCNC(=O)c1ccc(C)c(-n2ccc3ccc(OCCN(C)C(C)C)cc3c2=O)c1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "CCNC(=O)c1ccc(C)c(-n2ccc3ccc(OCCCl)cc3c2=O)c1.CNC(C)C",
"role": "assistant"
}
] | |
82 | {
"selfies": [
"[C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][N][N][C][C][N][C][=Branch1][P][=C][C][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][=C][=O][=C][Ring2][Ring1][Branch1][C][O][N][=C][Branch1][#C][N][C][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring2][Ring2][#Branch1][=O]"
],
"smiles": [
"Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)nc(Nc2ccn3ccnc3c2)c1=O"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C=O)nc(Nc2ccn3ccnc3c2)c1=O",
"role": "assistant"
}
] | |
83 | {
"selfies": [
"[O][=C][Branch2][Ring2][#Branch1][O][C][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][C][C][=N][Ring2][Ring1][=Branch1][C][C][C][Ring1][Ring1]"
],
"smiles": [
"O=C(OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)C1CC1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "O=C(Cl)C1CC1.OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1",
"role": "assistant"
}
] | |
84 | {
"selfies": [
"[C][C][Branch2][Ring1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][C]"
],
"smiles": [
"CC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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(-c2nn(C(C)c3oc4ccccc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F",
"role": "assistant"
}
] | |
85 | {
"selfies": [
"[C][C][C][C][C][=N][O][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][=C]"
],
"smiles": [
"CCCCc1noc(CO)c1COc1ccc(C(=O)NCC(F)(F)F)cn1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CCCCc1noc(CO)c1COc1ccc(C(=O)O)cn1.NCC(F)(F)F",
"role": "assistant"
}
] | |
86 | {
"selfies": [
"[O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]"
],
"smiles": [
"Oc1ccc(F)cc1-c1c(Cl)cccc1Cl"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "COc1ccc(F)cc1-c1c(Cl)cccc1Cl",
"role": "assistant"
}
] | |
87 | {
"selfies": [
"[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][S]"
],
"smiles": [
"O=C(CC1CCCC1)N1CCN(c2ncccc2C(F)(F)F)CC1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.",
"role": "user"
},
{
"content": "Here are possible reactants: FC(F)(F)c1cccnc1N1CCNCC1.O=C(O)CC1CCCC1 .",
"role": "assistant"
}
] | |
88 | {
"selfies": [
"[C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][Cl][=C][Ring1][O][=N][Ring2][Ring1][#Branch2]"
],
"smiles": [
"CCCNC(=O)CCn1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CCCN.CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccn(CCC(=O)O)n2)cc1Cl",
"role": "assistant"
}
] | |
89 | {
"selfies": [
"[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][P][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][N][=C][N][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][F]"
],
"smiles": [
"O=[N+]([O-])c1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1F"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Nc1cc(Cl)c(Cl)cc1F.O=[N+]([O-])c1cc2c(Cl)ncnc2cc1F",
"role": "assistant"
}
] | |
90 | {
"selfies": [
"[C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][#Branch2]"
],
"smiles": [
"C=C(C)c1cccc(OC(C)=O)c1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "C=C(C)c1cccc(O)c1.CC(=O)OC(C)=O",
"role": "assistant"
}
] | |
91 | {
"selfies": [
"[N][#C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1]"
],
"smiles": [
"N#Cc1nc2ccc(OCc3ccccc3C(F)(F)F)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": "FC(F)(F)c1ccccc1CBr.N#Cc1nc2ccc(O)cc2s1",
"role": "assistant"
}
] | |
92 | {
"selfies": [
"[C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=N][C][=C][Ring1][#Branch2][C][O][=C][Ring2][Ring1][Ring1][F]"
],
"smiles": [
"COc1c(Cl)ccc(-c2cc(NC(C)=O)ncc2CO)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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "COc1c(Cl)ccc(-c2cc(NC(C)=O)ncc2C=O)c1F",
"role": "assistant"
}
] | |
93 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][Ring1][=Branch2][=C][Ring1][=N]"
],
"smiles": [
"CCOC(=O)COc1ccc2sc(S(N)(=O)=O)cc2c1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: CCO.NS(=O)(=O)c1cc2cc(OCC(=O)O)ccc2s1 .",
"role": "assistant"
}
] | |
94 | {
"selfies": [
"[C][=C][C][C][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N]"
],
"smiles": [
"C=CCCCOc1cc(C(=O)O)cc(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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "C=CCCCO.O=C(O)c1cc(F)cc(C(F)(F)F)c1",
"role": "assistant"
}
] | |
95 | {
"selfies": [
"[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][S][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C]"
],
"smiles": [
"CCOc1ccc(C=C2SC(=O)N(CC(=O)O)C2=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": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "The potential reactants: CCOc1ccc(C=C2SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1 .",
"role": "assistant"
}
] | |
96 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][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": [
"COC(=O)c1ccc(C(=O)c2ccc(O)cc2)cc1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "COC(=O)c1ccc(C(=O)c2ccc(OC)cc2)cc1",
"role": "assistant"
}
] | |
97 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1]"
],
"smiles": [
"Cc1ccccc1N1CCOCC1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "C1COCCN1.Cc1ccccc1Br",
"role": "assistant"
}
] | |
98 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][=C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O]"
],
"smiles": [
"COc1cc2c(Nc3ccc4c(c3)NCC4)c(C#N)cnc2cc1O"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "COc1cc2c(Nc3ccc4c(c3)NCC4)c(C#N)cnc2cc1OCc1ccccc1",
"role": "assistant"
}
] | |
99 | {
"selfies": [
"[C][O][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][Cl][=C][Ring1][O]"
],
"smiles": [
"COc1cc(Br)c(OC)c(CCl)c1"
]
} | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.",
"role": "user"
},
{
"content": "Here are possible reactants: COc1cc(Br)c(OC)c(CO)c1.O=S(Cl)Cl .",
"role": "assistant"
}
] |
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