MMChat SFT
Collection
27 items
•
Updated
id
int64 0
823k
| molecules
dict | ground_truth
stringlengths 5
875
| messages
listlengths 3
3
|
|---|---|---|---|
0 | {
"selfies": [
"[N][#C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][Branch2][C][C][=N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][S][Ring1][N][=C][Ring2][Ring1][Ring2]"
],
"smiles": [
"N#CCc1cc(Cl)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1"
]
} | N#CCc1cc(Cl)cc(CC#N)c1.Nc1c(F)c(F)cc(F)c1S | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "N#CCc1cc(Cl)cc(CC#N)c1.Nc1c(F)c(F)cc(F)c1S",
"role": "assistant"
}
] |
1 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][#Branch2][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][C]"
],
"smiles": [
"CCOC(=O)C(Cc1ccc(CC)c(CC)c1)(NC(C)=O)C(=O)OCC"
]
} | CCc1ccc(CBr)cc1CC.CCO.CCOC(=O)C(NC(C)=O)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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CCc1ccc(CBr)cc1CC.CCO.CCOC(=O)C(NC(C)=O)C(=O)[O-]",
"role": "assistant"
}
] |
2 | {
"selfies": [
"[N][#C][C][=N][NH1][C][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][P][=Ring1][=C]"
],
"smiles": [
"N#Cc1n[nH]c2c(=O)[nH]c3cc(Cl)ccc3c(=O)c12"
]
} | NC(=O)c1n[nH]c2c(=O)[nH]c3cc(Cl)ccc3c(=O)c12 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "NC(=O)c1n[nH]c2c(=O)[nH]c3cc(Cl)ccc3c(=O)c12",
"role": "assistant"
}
] |
3 | {
"selfies": [
"[C][C][C][C][#C][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1]"
],
"smiles": [
"CCCC#Cc1ccnc(F)c1"
]
} | C#CCCC.Fc1cc(I)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": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "C#CCCC.Fc1cc(I)ccn1",
"role": "assistant"
}
] |
4 | {
"selfies": [
"[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][O][C][Ring1][Branch1]"
],
"smiles": [
"CC(C)CC(NC(=O)OCc1ccccc1)C(=O)OCC1(C)COC1"
]
} | CC(C)CC(NC(=O)OCc1ccccc1)C(=O)O.Cc1ccccc1S(=O)(=O)OCC1(C)COC1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)CC(NC(=O)OCc1ccccc1)C(=O)O.Cc1ccccc1S(=O)(=O)OCC1(C)COC1",
"role": "assistant"
}
] |
5 | {
"selfies": [
"[C][S][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][#Branch2][=C][C][C][C][O][C][C][Ring1][=Branch1][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][O][Cl][C][=C][Ring2][Ring1][#Branch2][Cl]"
],
"smiles": [
"CSc1ccc(C(=CC2CCOCC2)c2[nH]c(-c3ccccn3)nc2Cl)cc1Cl"
]
} | CSc1ccc(C(O)(CC2CCOCC2)c2c(Cl)nc(-c3ccccn3)n2COCC[Si](C)(C)C)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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CSc1ccc(C(O)(CC2CCOCC2)c2c(Cl)nc(-c3ccccn3)n2COCC[Si](C)(C)C)cc1Cl",
"role": "assistant"
}
] |
6 | {
"selfies": [
"[O][=C][C][C][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch2]"
],
"smiles": [
"O=CC1CCCCC(=O)N1"
]
} | O=C1CCCCC(CO)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": "O=C1CCCCC(CO)N1",
"role": "assistant"
}
] |
7 | {
"selfies": [
"[C][S][C][=N][C][=C][C][Branch1][P][C][=C][N][=C][C][Branch1][C][Cl][=N][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][Ring1][S]"
],
"smiles": [
"CSc1nccc(-c2cnc3c(Cl)nccn23)n1"
]
} | COC(OC)C(Br)c1ccnc(SC)n1.Nc1nccnc1Cl | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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(OC)C(Br)c1ccnc(SC)n1.Nc1nccnc1Cl",
"role": "assistant"
}
] |
8 | {
"selfies": [
"[O][=C][C][C][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][S]"
],
"smiles": [
"O=C1CC2(CCCOC2)Oc2ccc(Br)cc21"
]
} | CC(=O)c1cc(Br)ccc1O.O=C1CCCOC1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CC(=O)c1cc(Br)ccc1O.O=C1CCCOC1",
"role": "assistant"
}
] |
9 | {
"selfies": [
"[C][C][Branch1][C][C][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][O][C][Cl]"
],
"smiles": [
"CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCl"
]
} | CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.ClCCl | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.ClCCl",
"role": "assistant"
}
] |
10 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][F]"
],
"smiles": [
"COc1cccc(O)c1F"
]
} | COc1cccc(B(O)O)c1F.O=S([O-])[O-] | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.",
"role": "user"
},
{
"content": "COc1cccc(B(O)O)c1F.O=S([O-])[O-]",
"role": "assistant"
}
] |
11 | {
"selfies": [
"[O][=C][NH1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"O=c1[nH]c(C(F)(F)F)ccc1[N+](=O)[O-]"
]
} | CCOC=CC(=O)C(F)(F)F.[NH-]C(=O)C[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": "CCOC=CC(=O)C(F)(F)F.[NH-]C(=O)C[N+](=O)[O-]",
"role": "assistant"
}
] |
12 | {
"selfies": [
"[O][=C][Branch1][C][O][C][N][=C][Branch1][C][Cl][N][C][=Ring1][=Branch1][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1]"
],
"smiles": [
"O=C(O)c1nc(Cl)n2c1CN=C(c1ccccc1Cl)c1cc(Cl)ccc1-2"
]
} | COC(=O)c1nc(Cl)n2c1CN=C(c1ccccc1Cl)c1cc(Cl)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": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "COC(=O)c1nc(Cl)n2c1CN=C(c1ccccc1Cl)c1cc(Cl)ccc1-2",
"role": "assistant"
}
] |
13 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Branch2][Ring2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]"
],
"smiles": [
"COC(=O)CCCCCN(c1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1"
]
} | COC(=O)CCCCCBr.O=S(=O)(Nc1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1)c1ccc(C(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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "COC(=O)CCCCCBr.O=S(=O)(Nc1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1)c1ccc(C(F)(F)F)cc1",
"role": "assistant"
}
] |
14 | {
"selfies": [
"[C][=C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=C][Branch1][C][Br][Br][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]"
],
"smiles": [
"C=CC(OC(=O)C1C(C=C(Br)Br)C1(C)C)c1cccc(Oc2ccccc2)c1"
]
} | C=CC(O)c1cccc(Oc2ccccc2)c1.CC1(C)C(C=C(Br)Br)C1C(=O)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": "C=CC(O)c1cccc(Oc2ccccc2)c1.CC1(C)C(C=C(Br)Br)C1C(=O)Cl",
"role": "assistant"
}
] |
15 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCC2(CCCN2c2cccnc2)C1"
]
} | Brc1cccnc1.CC(C)(C)OC(=O)N1CCC2(CCCN2)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": "Brc1cccnc1.CC(C)(C)OC(=O)N1CCC2(CCCN2)C1",
"role": "assistant"
}
] |
16 | {
"selfies": [
"[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][O][C][=C][C][=C][Branch1][=C][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][#N][C][=C][Ring1][P]"
],
"smiles": [
"Cc1oc(-c2ccccc2)nc1COc1ccc(OCc2ncccc2CC#N)cc1"
]
} | Cc1oc(-c2ccccc2)nc1COc1ccc(OCc2ncccc2CO)cc1.CCN(CC)CC | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Cc1oc(-c2ccccc2)nc1COc1ccc(OCc2ncccc2CO)cc1.CCN(CC)CC",
"role": "assistant"
}
] |
17 | {
"selfies": [
"[N][C][C][C][C][N][C][Branch1][C][O][=S]"
],
"smiles": [
"NCCCCNC(O)=S"
]
} | NCCCCN.O=C=S | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "NCCCCN.O=C=S",
"role": "assistant"
}
] |
18 | {
"selfies": [
"[C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][O][C][C][Branch1][Branch1][C][O][Ring1][O][O][C][C][O][Ring1][#Branch1]"
],
"smiles": [
"CCC1(CC(=O)OC)OCC2(CO1)OCCO2"
]
} | CCC(=O)CC(=O)OC.OCC1(CO)OCCO1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCC(=O)CC(=O)OC.OCC1(CO)OCCO1",
"role": "assistant"
}
] |
19 | {
"selfies": [
"[N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2][Cl]"
],
"smiles": [
"Nc1cc(Cl)cc(CO)c1Cl"
]
} | Nc1cc(Cl)cc(C(=O)O)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": "Nc1cc(Cl)cc(C(=O)O)c1Cl",
"role": "assistant"
}
] |
20 | {
"selfies": [
"[C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][S][=C][Ring1][Branch2]"
],
"smiles": [
"Cc1ccc(N)c(S)c1"
]
} | Cc1ccc2nc(N)sc2c1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Cc1ccc2nc(N)sc2c1",
"role": "assistant"
}
] |
21 | {
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][Branch1][O][N][C][C][C][C][C][C][Ring1][=Branch1][N][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2]"
],
"smiles": [
"CS(=O)(=O)c1cccc(Nc2nc(NC3CCCCC3N)cc3c2C(=O)NC3)c1"
]
} | CO.COC(=O)c1c(C#N)cc(NC2CCCCC2N)nc1Nc1cccc(S(C)(=O)=O)c1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "CO.COC(=O)c1c(C#N)cc(NC2CCCCC2N)nc1Nc1cccc(S(C)(=O)=O)c1",
"role": "assistant"
}
] |
22 | {
"selfies": [
"[C][C][C][Branch1][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1]"
],
"smiles": [
"CCC(N)c1nc2ccc(F)cc2n1-c1cncc(F)c1"
]
} | CCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2n1-c1cncc(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": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.",
"role": "user"
},
{
"content": "CCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2n1-c1cncc(F)c1",
"role": "assistant"
}
] |
23 | {
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][#Branch2]"
],
"smiles": [
"CS(=O)(=O)Cc1ccc(C(=O)O)c(Cl)c1"
]
} | CC(C)(C)OC(=O)c1ccc(CS(C)(=O)=O)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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)c1ccc(CS(C)(=O)=O)cc1Cl",
"role": "assistant"
}
] |
24 | {
"selfies": [
"[C][N][N][=C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F]"
],
"smiles": [
"CNN=Cc1c(F)cc(F)cc1F"
]
} | CNN.O=Cc1c(F)cc(F)cc1F | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CNN.O=Cc1c(F)cc(F)cc1F",
"role": "assistant"
}
] |
25 | {
"selfies": [
"[C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Branch2][Ring1][Ring2][C][N][=C][Branch1][C][C][N][N][=C][NH1][C][=Branch1][C][=O][C][=Ring1][O][Ring1][#Branch1][C][=N][N][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"Cc1ccc(-c2c(-c3nc(C)n4nc[nH]c(=O)c34)cnn2C)cc1"
]
} | Cc1ccc(-c2c(-c3cn(NC=N)c(C)n3)cnn2C)cc1.O=C(n1ccnc1)n1ccnc1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Cc1ccc(-c2c(-c3cn(NC=N)c(C)n3)cnn2C)cc1.O=C(n1ccnc1)n1ccnc1",
"role": "assistant"
}
] |
26 | {
"selfies": [
"[C][C][C][C][C][C][C][Branch2][Ring1][C][C][C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][C][C][Ring1][P]"
],
"smiles": [
"CCCC1CCC(C2CC=C(N3CCCC3)CC2)CC1"
]
} | C1CCNC1.CCCC1CCC(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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "C1CCNC1.CCCC1CCC(C2CCC(=O)CC2)CC1",
"role": "assistant"
}
] |
27 | {
"selfies": [
"[C][C][=C][Branch2][Ring1][#C][C][=C][Branch1][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch1]"
],
"smiles": [
"CC1=C(c2c(C)sc(C)c2C(OC(C)(C)C)C(=O)O)C(C)CCC1"
]
} | CCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1C1=C(C)CCCC1C | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1C1=C(C)CCCC1C",
"role": "assistant"
}
] |
28 | {
"selfies": [
"[C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][C][C][Branch2][Ring1][=N][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][C][=C][Ring2][Ring2][=Branch1]"
],
"smiles": [
"CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCC(NCC(O)c4ccc(O)c(NS(C)(=O)=O)c4)CC3)cc2)cc1"
]
} | CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCC(=O)CC3)cc2)cc1.CS(=O)(=O)Nc1cc(C(O)CN)ccc1OCc1ccccc1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCC(=O)CC3)cc2)cc1.CS(=O)(=O)Nc1cc(C(O)CN)ccc1OCc1ccccc1",
"role": "assistant"
}
] |
29 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][N][Ring1][=Branch1]"
],
"smiles": [
"CC(C)(C)OC(=O)C12CC1CCN2"
]
} | CC(C)(C)OC(=O)C12CC1CCN2C(=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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)C12CC1CCN2C(=O)OCc1ccccc1",
"role": "assistant"
}
] |
30 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][Branch1][C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][O][C][Ring1][P][Branch1][C][C][C]"
],
"smiles": [
"CC(C)(C)OC(=O)N1C(C(O)C(N)Cc2cccc(O)c2)COC1(C)C"
]
} | CC(=O)Oc1cccc(CC(C(O)C2COC(C)(C)N2C(=O)OC(C)(C)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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(=O)Oc1cccc(CC(C(O)C2COC(C)(C)N2C(=O)OC(C)(C)C)[N+](=O)[O-])c1",
"role": "assistant"
}
] |
31 | {
"selfies": [
"[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][Branch2][Ring2][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][N][=C][Branch1][P][C][=N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][C][C][O][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=C]"
],
"smiles": [
"CS(=O)(=O)CCN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
]
} | C=CS(=O)(=O)C=C.FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(C3CCNCC3)ccc1OCC2 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "C=CS(=O)(=O)C=C.FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(C3CCNCC3)ccc1OCC2",
"role": "assistant"
}
] |
32 | {
"selfies": [
"[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][N][C][C][C][Ring1][Branch2]"
],
"smiles": [
"COc1ccc2c(c1)C(N)CCC2"
]
} | COc1ccc2c(c1)C(=O)CCC2.NC1CCCc2occc21 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "COc1ccc2c(c1)C(=O)CCC2.NC1CCCc2occc21",
"role": "assistant"
}
] |
33 | {
"selfies": [
"[C][C][=C][C][Branch1][P][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring1][S][N]"
],
"smiles": [
"Cc1cc(-n2c(C)nc3ccccc32)ccc1N"
]
} | Cc1cc(-n2c(C)nc3ccccc32)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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "Cc1cc(-n2c(C)nc3ccccc32)ccc1[N+](=O)[O-]",
"role": "assistant"
}
] |
34 | {
"selfies": [
"[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][Ring2][Ring1][#Branch2]"
],
"smiles": [
"Nc1ncnc2c1ncn2C1CC(C=Cc2ccccc2)C(CON2C(=O)c3ccccc3C2=O)O1"
]
} | Nc1ncnc2c1ncn2C1CC(C=Cc2ccccc2)C(CO)O1.O=C1c2ccccc2C(=O)N1O | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Nc1ncnc2c1ncn2C1CC(C=Cc2ccccc2)C(CO)O1.O=C1c2ccccc2C(=O)N1O",
"role": "assistant"
}
] |
35 | {
"selfies": [
"[N][#C][C][C][C][C][C][C][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][=N][Branch1][=Branch1][C][C][Ring2][Ring1][Ring1][O][C][Ring2][Ring1][Branch1]"
],
"smiles": [
"N#CCCCCC12CCC(c3cccc(OC4CCCCO4)c3)(CC1)OC2"
]
} | CS(=O)(=O)OCCCCC12CCC(c3cccc(OC4CCCCO4)c3)(CC1)OC2.[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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CS(=O)(=O)OCCCCC12CCC(c3cccc(OC4CCCCO4)c3)(CC1)OC2.[C-]#N",
"role": "assistant"
}
] |
36 | {
"selfies": [
"[C][C][=C][C][Branch1][=N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][=C][C][Branch1][C][C][=C][Ring1][P][C][=C][C][=C][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][=C][Ring1][S]"
],
"smiles": [
"Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(COc2ccc(C=O)cc2)c1"
]
} | Cc1cc(O)cc(C)c1-c1cccc(COc2ccc(C=O)cc2)c1.O=C1CCCN1CCCO | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Cc1cc(O)cc(C)c1-c1cccc(COc2ccc(C=O)cc2)c1.O=C1CCCN1CCCO",
"role": "assistant"
}
] |
37 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring1][S][C][=C][Ring2][Ring1][N][O][C]"
],
"smiles": [
"COc1ccc(Cc2ncnn2-c2cc(CCc3ccc(C)cn3)nc(C)n2)cc1OC"
]
} | COc1ccc(Cc2ncnn2-c2cc(C#Cc3ccc(C)cn3)nc(C)n2)cc1OC | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "COc1ccc(Cc2ncnn2-c2cc(C#Cc3ccc(C)cn3)nc(C)n2)cc1OC",
"role": "assistant"
}
] |
38 | {
"selfies": [
"[C][C][Branch1][C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][C][Branch1][C][O][C][C][Branch1][C][Cl][C][Ring1][#Branch1][C][C][=C][C][C][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O]"
],
"smiles": [
"CC(C)=CCC(C)C(O)C=CC1C(O)CC(Cl)C1CC=CCCCC(=O)NS(C)(=O)=O"
]
} | CC(C)=CCC(C)C(C=CC1C(OC2CCCCO2)CC(Cl)C1CC=CCCCC(=O)NS(C)(=O)=O)OC1CCCCO1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CC(C)=CCC(C)C(C=CC1C(OC2CCCCO2)CC(Cl)C1CC=CCCCC(=O)NS(C)(=O)=O)OC1CCCCO1",
"role": "assistant"
}
] |
39 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"COC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)c1ccccc1"
]
} | COC(=O)C(N)Cc1ccccc1.CC1C(=O)OC(=O)N1C(=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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "COC(=O)C(N)Cc1ccccc1.CC1C(=O)OC(=O)N1C(=O)c1ccccc1",
"role": "assistant"
}
] |
40 | {
"selfies": [
"[C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]"
],
"smiles": [
"CCC(C(=O)OC)(C(=O)OC)C(Cc1cc(Cl)ccc1[N+](=O)[O-])c1ccc(OC)cc1"
]
} | CCI.COC(=O)C(C(=O)OC)C(Cc1cc(Cl)ccc1[N+](=O)[O-])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": "Identify possible reactants that could have been used to create the specified product. <molecule_2d>",
"role": "user"
},
{
"content": "CCI.COC(=O)C(C(=O)OC)C(Cc1cc(Cl)ccc1[N+](=O)[O-])c1ccc(OC)cc1",
"role": "assistant"
}
] |
41 | {
"selfies": [
"[N][C][=N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][S][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][S][C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][=C][S][Ring2][Ring1][P]"
],
"smiles": [
"Nc1nc(C(=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CC(=O)O)CSC23)cs1"
]
} | CCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CC(=O)O)CSC23)cs1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CC(=O)O)CSC23)cs1",
"role": "assistant"
}
] |
42 | {
"selfies": [
"[C][C][O][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=C][Ring1][P][N][Ring2][Ring1][Ring2][C][C][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1]"
],
"smiles": [
"CCOCc1nc2c(N)nc3cc(-c4cccnc4)ccc3c2n1CC1COC(C)(C)O1"
]
} | c1cncc(B2OCCCO2)c1.CCOCc1nc2c(N)nc3cc(Br)ccc3c2n1CC1COC(C)(C)O1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "c1cncc(B2OCCCO2)c1.CCOCc1nc2c(N)nc3cc(Br)ccc3c2n1CC1COC(C)(C)O1",
"role": "assistant"
}
] |
43 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O][C][Branch1][C][F][C][Ring1][S]"
],
"smiles": [
"CC(C)(C)OC(=O)N1CCC(Oc2ccccc2C=O)C(F)C1"
]
} | CC(C)(C)OC(=O)N1CCC(O)C(F)C1.O=Cc1ccccc1F | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)N1CCC(O)C(F)C1.O=Cc1ccccc1F",
"role": "assistant"
}
] |
44 | {
"selfies": [
"[C][C][=C][C][Branch2][Ring2][C][C][=N][O][C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][P][=C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1]"
],
"smiles": [
"Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)Nc1ncc(Cl)cn1"
]
} | Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)Cl.Nc1ncc(Cl)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)Cl.Nc1ncc(Cl)cn1",
"role": "assistant"
}
] |
45 | {
"selfies": [
"[C][C][=Branch1][C][=O][C][=N][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Ring1][N][C][C][C][C][Branch1][Ring2][C][C][#N][O][C][Ring1][=Branch2]"
],
"smiles": [
"CC(=O)c1nc2cnc3ccsc3c2n1C1CCC(CC#N)OC1"
]
} | CC(O)c1nc2cnc3ccsc3c2n1C1CCC(CC#N)OC1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "CC(O)c1nc2cnc3ccsc3c2n1C1CCC(CC#N)OC1",
"role": "assistant"
}
] |
46 | {
"selfies": [
"[C][C][N][Branch2][Ring1][P][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][C][=C][N][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CCN(Cc1cc(C(=O)O)ccc1-c1cncc(CC(=O)O)c1)C(=O)OCc1ccccc1"
]
} | CCN(Cc1cc(C(=O)OCc2ccccc2)ccc1-c1cncc(CC(=O)O)c1)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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "CCN(Cc1cc(C(=O)OCc2ccccc2)ccc1-c1cncc(CC(=O)O)c1)C(=O)OCc1ccccc1",
"role": "assistant"
}
] |
47 | {
"selfies": [
"[C][C][Branch1][C][C][N][C][C][C][Branch2][Branch1][=Branch2][C][N][Branch2][Ring1][O][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C][Ring2][Ring2][=Branch2]"
],
"smiles": [
"CC(C)N1CCC(CN(CC(NC(=O)OC(C)(C)C)c2ccccc2)C(=O)OCC2c3ccccc3-c3ccccc32)CC1"
]
} | CC(C)N1CCC(CNCC(NC(=O)OC(C)(C)C)c2ccccc2)CC1.O=C(OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)N1CCC(CNCC(NC(=O)OC(C)(C)C)c2ccccc2)CC1.O=C(OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O",
"role": "assistant"
}
] |
48 | {
"selfies": [
"[O][=C][Branch2][Ring1][#Branch1][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][=N][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2]"
],
"smiles": [
"O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2cc(F)ccc21"
]
} | Fc1ccc2c(c1)CCN2.O=C([O-])Cc1nc(N2CCOCC2)cc(=O)[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": "Fc1ccc2c(c1)CCN2.O=C([O-])Cc1nc(N2CCOCC2)cc(=O)[nH]1",
"role": "assistant"
}
] |
49 | {
"selfies": [
"[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][NH1][C][Ring2][Ring1][Ring1][=O]"
],
"smiles": [
"CC(C)n1c(=O)cc(NC(c2ccccc2)C(F)(F)F)[nH]c1=O"
]
} | CC(C)n1c(=O)cc(Cl)[nH]c1=O.NC(c1ccccc1)C(F)(F)F | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)n1c(=O)cc(Cl)[nH]c1=O.NC(c1ccccc1)C(F)(F)F",
"role": "assistant"
}
] |
50 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][S][=O]"
],
"smiles": [
"CCOC(=O)CC1(CC)CCN(Cc2ccc(OC)cc2)C1=O"
]
} | CCC1CCN(Cc2ccc(OC)cc2)C1=O.CCOC(=O)CBr | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "CCC1CCN(Cc2ccc(OC)cc2)C1=O.CCOC(=O)CBr",
"role": "assistant"
}
] |
51 | {
"selfies": [
"[C][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N]"
],
"smiles": [
"Cc1ccc(N)nc1N"
]
} | CC(C#N)CCC#N.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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "CC(C#N)CCC#N.N",
"role": "assistant"
}
] |
52 | {
"selfies": [
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C]"
],
"smiles": [
"COc1ccccc1S(=O)c1cccc(NCc2cccnc2)c1"
]
} | CO.COC1(S(=O)c2cccc(N)c2)C=CC=CC1.O=Cc1cccnc1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CO.COC1(S(=O)c2cccc(N)c2)C=CC=CC1.O=Cc1cccnc1",
"role": "assistant"
}
] |
53 | {
"selfies": [
"[C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1]"
],
"smiles": [
"CCCCCCC(=O)c1ccco1"
]
} | c1ccoc1.CCCCCCC(=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": "c1ccoc1.CCCCCCC(=O)O",
"role": "assistant"
}
] |
54 | {
"selfies": [
"[C][C][=N][C][=C][C][=C][Branch1][N][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O]"
],
"smiles": [
"Cc1nc2ccc(CNC(=O)N(C)C)cc2c(=O)n1C1CCC(=O)NC1=O"
]
} | Cc1nc2ccc(CN)cc2c(=O)n1C1CCC(=O)NC1=O.CN(C)C(=O)Cl | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Provide the potential reactants that may be used to produce the product <molecule_2d> .",
"role": "user"
},
{
"content": "Cc1nc2ccc(CN)cc2c(=O)n1C1CCC(=O)NC1=O.CN(C)C(=O)Cl",
"role": "assistant"
}
] |
55 | {
"selfies": [
"[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][#C][Cl]"
],
"smiles": [
"O=[N+]([O-])c1cc(OCc2ccc(Br)cc2)ccc1Cl"
]
} | BrCc1ccc(Br)cc1.O=[N+]([O-])c1cc(O)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": "<molecule_2d> Given the product provided, propose some possible reactants that could have been employed in its formation.",
"role": "user"
},
{
"content": "BrCc1ccc(Br)cc1.O=[N+]([O-])c1cc(O)ccc1Cl",
"role": "assistant"
}
] |
56 | {
"selfies": [
"[C][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][Ring1][#C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1]"
],
"smiles": [
"CCCC(NC(=O)C1CC(S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Br)cc2)CC1)C(=O)C(=O)NC1CC1"
]
} | CCCC(N)C(O)C(=O)NC1CC1.O=C(O)C1CC(S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Br)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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CCCC(N)C(O)C(=O)NC1CC1.O=C(O)C1CC(S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Br)cc2)CC1",
"role": "assistant"
}
] |
57 | {
"selfies": [
"[O][=C][C][Branch1][P][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][Cl][C][C][N][Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1]"
],
"smiles": [
"O=C1C(Cc2c(Cl)cc(O)cc2Cl)CCN1N1CCCCC1"
]
} | COc1cc(Cl)c(CC2CCN(N3CCCCC3)C2=O)c(Cl)c1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "COc1cc(Cl)c(CC2CCN(N3CCCCC3)C2=O)c(Cl)c1",
"role": "assistant"
}
] |
58 | {
"selfies": [
"[C][=C][N][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][Ring1][N][=C][Ring2][Ring1][C]"
],
"smiles": [
"c1cncc(-c2ccc(Cn3ccnc3)cn2)c1"
]
} | Brc1ccc(Cn2ccnc2)cn1.OB(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": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "Brc1ccc(Cn2ccnc2)cn1.OB(O)c1cccnc1",
"role": "assistant"
}
] |
59 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"CCOC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)NCc1ccccc1"
]
} | CC(C)(C)OC(=O)N1CCC(CCI)CC1.CC(C)(C)[O-].N=Cc1ccccc1.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": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)N1CCC(CCI)CC1.CC(C)(C)[O-].N=Cc1ccccc1.NCC(=O)O",
"role": "assistant"
}
] |
60 | {
"selfies": [
"[C][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch1][C][Branch1][C][F][C][#N][=C][Ring1][#Branch2]"
],
"smiles": [
"CCCCOc1cccc(C(F)C#N)c1"
]
} | CCCCOc1cccc(CC#N)c1.O=S(=O)(c1ccccc1)N(F)S(=O)(=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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "CCCCOc1cccc(CC#N)c1.O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1",
"role": "assistant"
}
] |
61 | {
"selfies": [
"[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Br]"
],
"smiles": [
"CCCCN(C)C(=O)CCCCCCCBr"
]
} | CCCCNC.O=C(O)CCCCCCCBr | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCCCNC.O=C(O)CCCCCCCBr",
"role": "assistant"
}
] |
62 | {
"selfies": [
"[C][N][N][=C][C][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][Ring1][#C][=O]"
],
"smiles": [
"Cn1ncc2[nH]c(-c3ccncc3)nc2c1=O"
]
} | Cn1ncc(N)c(N)c1=O.O=Cc1ccncc1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Cn1ncc(N)c(N)c1=O.O=Cc1ccncc1",
"role": "assistant"
}
] |
63 | {
"selfies": [
"[C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N]"
],
"smiles": [
"COc1cccc(-c2ccccn2)c1"
]
} | Brc1ccccn1.COc1cccc(B(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": "Brc1ccccn1.COc1cccc(B(O)O)c1",
"role": "assistant"
}
] |
64 | {
"selfies": [
"[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O]"
],
"smiles": [
"CN(Cc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1"
]
} | CC(C)(C)OC(=O)N1CC(=O)C1.CNCc1ccccc1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "What reactants could lead to the production of the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)N1CC(=O)C1.CNCc1ccccc1",
"role": "assistant"
}
] |
65 | {
"selfies": [
"[C][C][C][N][C][=C][Branch1][P][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=N][Ring1][#C]"
],
"smiles": [
"CCCn1cc(-n2ccc3ccc(Cl)cc32)cn1"
]
} | CCCn1cc(Br)cn1.O=C1Cc2ccc(Cl)cc2N1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCCn1cc(Br)cn1.O=C1Cc2ccc(Cl)cc2N1",
"role": "assistant"
}
] |
66 | {
"selfies": [
"[O][=C][Branch1][C][O][C][=C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring1][#Branch2][=C][C][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]"
],
"smiles": [
"O=C(O)c1cc(-c2nc(-c3cccs3)cs2)ccc1-c1ccccc1[N+](=O)[O-]"
]
} | COC(=O)c1cc(C(N)=S)ccc1-c1ccccc1[N+](=O)[O-].O=C(CBr)c1cccs1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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)c1cc(C(N)=S)ccc1-c1ccccc1[N+](=O)[O-].O=C(CBr)c1cccs1",
"role": "assistant"
}
] |
67 | {
"selfies": [
"[C][C][C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][=C][F][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][C][Branch1][O][O][C][Branch1][C][C][C][Branch1][C][N][=O][C][C][Ring1][N][C][=N][C][Branch1][C][C][=N][N][Ring2][Ring2][#Branch1][Ring1][=Branch1]"
],
"smiles": [
"CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OC(C)C(N)=O)CC2)c2nc(C)nn12"
]
} | CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(O)CC2)c2nc(C)nn12.CCOC(=O)C(C)C[N+]#N.[OH-] | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(O)CC2)c2nc(C)nn12.CCOC(=O)C(C)C[N+]#N.[OH-]",
"role": "assistant"
}
] |
68 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Ring2][=C][C][C][Branch1][C][C][=N][N][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][Branch1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][O][=N][C][=Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C]"
],
"smiles": [
"COc1ccc(-c2c(C)nn3c(-c4ccc(F)c(F)c4)cc(N4CCCC4CO)nc23)cc1"
]
} | Cc1nn2c(-c3ccc(F)c(F)c3)cc(N3CCCC3CO)nc2c1I.COc1ccc(B(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": "Cc1nn2c(-c3ccc(F)c(F)c3)cc(N3CCCC3CO)nc2c1I.COc1ccc(B(O)O)cc1",
"role": "assistant"
}
] |
69 | {
"selfies": [
"[C][O][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring1][P][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]"
],
"smiles": [
"COc1cc(C(C)NC(C)c2cccc(Cl)c2)nn1-c1ccc(C#N)cc1"
]
} | CN(C)C=O.COc1cc(C(C)NC(C)c2cccc(Cl)c2)nn1-c1ccc(Br)cc1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CN(C)C=O.COc1cc(C(C)NC(C)c2cccc(Cl)c2)nn1-c1ccc(Br)cc1",
"role": "assistant"
}
] |
70 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][C][C][Ring2][Ring1][N]"
],
"smiles": [
"COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(Br)c(C)c(-c3cccnc3)c1)CC2"
]
} | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(Br)c(C)c(Br)c1)CC2.OB(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": "Based on the given product, provide some plausible reactants that might have been utilized to prepare it. <molecule_2d>",
"role": "user"
},
{
"content": "COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(Br)c(C)c(Br)c1)CC2.OB(O)c1cccnc1",
"role": "assistant"
}
] |
71 | {
"selfies": [
"[O][=C][Branch2][Ring1][#C][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"O=C(NC1(C(=O)NC2CSc3cc(Br)ccc32)CC1)C(F)(F)F"
]
} | NC1CSc2cc(Br)ccc21.O=C(NC1(C(=O)O)CC1)C(F)(F)F | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following product, please provide possible reactants. <molecule_2d>",
"role": "user"
},
{
"content": "NC1CSc2cc(Br)ccc21.O=C(NC1(C(=O)O)CC1)C(F)(F)F",
"role": "assistant"
}
] |
72 | {
"selfies": [
"[C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][NH1][C][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Ring1][=N][C][=Ring2][Ring1][=Branch2][Ring2][Ring2][#Branch1]"
],
"smiles": [
"CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4c(C)cc(Cl)cc4Cl)cc3)nc21"
]
} | Cc1cc(Cl)cc(Cl)c1S(=O)(=O)Cl.CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(N)cc3)nc21 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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(Cl)cc(Cl)c1S(=O)(=O)Cl.CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(N)cc3)nc21",
"role": "assistant"
}
] |
73 | {
"selfies": [
"[C][O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][C][Ring1][#Branch1]"
],
"smiles": [
"COc1cc(Br)c2c(c1)CCCC2"
]
} | O=C([O-])[O-].Oc1cc(Br)c2c(c1)CCCC2 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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-])[O-].Oc1cc(Br)c2c(c1)CCCC2",
"role": "assistant"
}
] |
74 | {
"selfies": [
"[C][C][=C][C][=C][Branch1][N][C][=N][O][C][Branch1][Ring1][C][O][=N][Ring1][#Branch1][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][Br][=C][N][Ring1][#Branch2][Ring1][#Branch1]"
],
"smiles": [
"Cc1ccc(-c2noc(CO)n2)cc1NC(=O)c1cnc2ccc(Br)cn12"
]
} | CC(=O)OCC(=O)O.Cc1ccc(C(=N)NO)cc1NC(=O)c1cnc2ccc(Br)cn12 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CC(=O)OCC(=O)O.Cc1ccc(C(=N)NO)cc1NC(=O)c1cnc2ccc(Br)cn12",
"role": "assistant"
}
] |
75 | {
"selfies": [
"[C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]"
],
"smiles": [
"CCC1C(=O)N(C)c2ccc(F)cc2N1C(=O)c1ccc(OC)cc1"
]
} | CCC1C(=O)N(C)c2cc(F)ccc2N1C(=O)c1ccc(OC)cc1.CCC1C(=O)Nc2ccc(F)cc2N1C(=O)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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "CCC1C(=O)N(C)c2cc(F)ccc2N1C(=O)c1ccc(OC)cc1.CCC1C(=O)Nc2ccc(F)cc2N1C(=O)c1ccc(OC)cc1",
"role": "assistant"
}
] |
76 | {
"selfies": [
"[O][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"Oc1ccccc1"
]
} | Oc1ccccc1O | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "Oc1ccccc1O",
"role": "assistant"
}
] |
77 | {
"selfies": [
"[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"O=[N+]([O-])C=CC(F)(F)F"
]
} | C[N+](=O)[O-].OC(O)C(F)(F)F | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "C[N+](=O)[O-].OC(O)C(F)(F)F",
"role": "assistant"
}
] |
78 | {
"selfies": [
"[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=N][Ring1][=C][C][=Branch1][C][=O][N][C][C][O][C]"
],
"smiles": [
"CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)C(=O)NCCOC"
]
} | CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)C(=O)O.COCCN | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)C(=O)O.COCCN",
"role": "assistant"
}
] |
79 | {
"selfies": [
"[N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][#Branch2][Ring1][Branch1]"
],
"smiles": [
"NC(=O)Cc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12"
]
} | CCN(CC)CC.O=C(O)Cc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "CCN(CC)CC.O=C(O)Cc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12",
"role": "assistant"
}
] |
80 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring1][#C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"COc1ccc(-c2ccc(C(=O)O)cc2)cc1OCCCCc1ccccc1"
]
} | COC(=O)c1ccc(I)cc1.COc1ccc(Br)cc1OCCCCc1ccccc1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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(I)cc1.COc1ccc(Br)cc1OCCCCc1ccccc1",
"role": "assistant"
}
] |
81 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring1][=C]"
],
"smiles": [
"COC(=O)c1cc(N)cc(-c2ccccc2Br)c1"
]
} | Brc1ccccc1Br.COC(=O)c1cc(N)cc(B(O)O)c1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "Brc1ccccc1Br.COC(=O)c1cc(N)cc(B(O)O)c1",
"role": "assistant"
}
] |
82 | {
"selfies": [
"[C][C][O][P][=Branch1][C][=O][Branch2][=Branch1][=C][C][C][=C][C][=C][Branch2][Branch1][=N][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch2][Ring2][=Branch1][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=N][N][Branch1][O][C][C][Branch1][C][F][Branch1][C][F][C][O][C][=Ring1][O][N][=C][Ring1][P][C][=Branch1][C][=O][N][C][=N][Ring2][Ring1][S][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][=Branch2][O][C][C]"
],
"smiles": [
"CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CC(F)(F)CO)c4)nc3C(=O)NC)n2)c(OC)c1)OCC"
]
} | CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCO)c4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC.CNC(=O)c1nc(-c2cnn(CC(F)(F)CO)c2)ccc1N | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCO)c4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC.CNC(=O)c1nc(-c2cnn(CC(F)(F)CO)c2)ccc1N",
"role": "assistant"
}
] |
83 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]"
],
"smiles": [
"CCOC(=O)C(O)C(O)c1ccc(OC)cc1"
]
} | C=CC(=O)OCC.CCCCO.CCC1CN2CCC1CC2C(Oc1nnc(OC(c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3CC)c2ccccc12)c1ccnc2ccc(OC)cc12.COc1ccc(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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "C=CC(=O)OCC.CCCCO.CCC1CN2CCC1CC2C(Oc1nnc(OC(c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3CC)c2ccccc12)c1ccnc2ccc(OC)cc12.COc1ccc(I)cc1",
"role": "assistant"
}
] |
84 | {
"selfies": [
"[O][C][=C][C][=C][N][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][=C][Branch1][C][Cl][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]"
],
"smiles": [
"Oc1ccc2nc(-c3ccc(-c4nn[nH]n4)cc3)cc(Cl)c2c1"
]
} | C[Si](C)(C)N=[N+]=[N-].N#Cc1ccc(-c2cc(Cl)c3cc(O)ccc3n2)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": "C[Si](C)(C)N=[N+]=[N-].N#Cc1ccc(-c2cc(Cl)c3cc(O)ccc3n2)cc1",
"role": "assistant"
}
] |
85 | {
"selfies": [
"[C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=N][Ring2][Ring1][P]"
],
"smiles": [
"COc1ccc2nccc(NC(=O)C3CCN(CC(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1"
]
} | COc1ccc2nccc(NC(=O)C3CCNCC3)c2n1.O=C1CSc2ccc(C(=O)CCl)cc2N1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "COc1ccc2nccc(NC(=O)C3CCNCC3)c2n1.O=C1CSc2ccc(C(=O)CCl)cc2N1",
"role": "assistant"
}
] |
86 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][S][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring2][C]"
],
"smiles": [
"COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCCC4=O)cc2)CC3)cc1"
]
} | CC(C)(CN1CCCC1=O)c1ccc(I)cc1.COc1ccc(-n2nc(C#N)c3c2C(=O)NCC3)cc1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CC(C)(CN1CCCC1=O)c1ccc(I)cc1.COc1ccc(-n2nc(C#N)c3c2C(=O)NCC3)cc1",
"role": "assistant"
}
] |
87 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O]"
],
"smiles": [
"COC(=O)c1csc(-c2ccccc2)c1"
]
} | COC(=O)c1cc(-c2ccccc2)sc1N | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Could you tell which reactants might have been used to generate the following product? <molecule_2d>",
"role": "user"
},
{
"content": "COC(=O)c1cc(-c2ccccc2)sc1N",
"role": "assistant"
}
] |
88 | {
"selfies": [
"[O][=C][Branch1][C][O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]"
],
"smiles": [
"O=C(O)C(O)(c1ccccc1)C1CCCCC1"
]
} | O=C(O)C(O)(C1=CCCCC1)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": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "O=C(O)C(O)(C1=CCCCC1)c1ccccc1",
"role": "assistant"
}
] |
89 | {
"selfies": [
"[O][=C][Branch1][C][O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]"
],
"smiles": [
"O=C(O)C(O)(c1ccccc1)C1CCCCC1"
]
} | O=C(O)C(O)(C1=CCCCC1)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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "O=C(O)C(O)(C1=CCCCC1)c1ccccc1",
"role": "assistant"
}
] |
90 | {
"selfies": [
"[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N]"
],
"smiles": [
"O=C(O)Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1"
]
} | CCOC(=O)Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "To synthesis <molecule_2d>, what are the possible reactants? Write in the SMILES representation.",
"role": "user"
},
{
"content": "CCOC(=O)Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1",
"role": "assistant"
}
] |
91 | {
"selfies": [
"[C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][=N][C][N][N][=C][C][C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=Branch1][Ring2][=N][Ring1][#Branch2][C][Branch1][C][N][=N][S][C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1][C]"
],
"smiles": [
"COc1c(C)cnc(CN2N=C3CC(N)C4=C3C(=N2)C(N)=NSC4)c1C"
]
} | COc1c(C)cnc(CN2N=C3CC(=O)C4=C3C(=N2)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=NSC4)c1C.[BH3-]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": "Do retrosynthesis with the product <molecule_2d> .",
"role": "user"
},
{
"content": "COc1c(C)cnc(CN2N=C3CC(=O)C4=C3C(=N2)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=NSC4)c1C.[BH3-]C#N",
"role": "assistant"
}
] |
92 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][S][C][Branch1][C][C][C][Ring1][#Branch1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CCOC(=O)C1=C(N)SC(C)C1(O)C(F)(F)F"
]
} | CC(=O)SC(C)C(=O)C(F)(F)F.CCOC(=O)CC#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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CC(=O)SC(C)C(=O)C(F)(F)F.CCOC(=O)CC#N",
"role": "assistant"
}
] |
93 | {
"selfies": [
"[C][C][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][Cl][C][N][=C][N][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][C]"
],
"smiles": [
"CCC(CC)c1ccc(Cl)c2nc3n(c12)CC(=O)N3c1c(C)cc(Cl)cc1OC"
]
} | CCC(CC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(CC(=O)O)c12 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you list the reactants that might result in the chemical product <molecule_2d> ?",
"role": "user"
},
{
"content": "CCC(CC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(CC(=O)O)c12",
"role": "assistant"
}
] |
94 | {
"selfies": [
"[Cl][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N]"
],
"smiles": [
"Clc1cc(N2CCCCC2)ncn1"
]
} | C1CCNCC1.Clc1cc(Cl)ncn1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>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": "C1CCNCC1.Clc1cc(Cl)ncn1",
"role": "assistant"
}
] |
95 | {
"selfies": [
"[N][C][=Branch1][C][=O][C][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]"
],
"smiles": [
"NC(=O)C#CC(=O)c1ccc(Br)cc1"
]
} | C#CCN.O=C(Cl)c1ccc(Br)cc1.O=C([O-])[O-] | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "C#CCN.O=C(Cl)c1ccc(Br)cc1.O=C([O-])[O-]",
"role": "assistant"
}
] |
96 | {
"selfies": [
"[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][=C][Ring1][=Branch2]"
],
"smiles": [
"CC(C)CCCC(C)CCOc1ccc(C(=O)Cl)cc1"
]
} | CC(C)CCCC(C)CCOc1ccc(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": "With the given product <molecule_2d>, suggest some likely reactants that were used in its synthesis.",
"role": "user"
},
{
"content": "CC(C)CCCC(C)CCOc1ccc(C(=O)O)cc1.O=S(Cl)Cl",
"role": "assistant"
}
] |
97 | {
"selfies": [
"[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O-1]"
],
"smiles": [
"O=C([O-])C(=O)[O-]"
]
} | O=C(O)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": "Can you identify the reactant(s) that might result in the given product <molecule_2d> ?",
"role": "user"
},
{
"content": "O=C(O)C(=O)O",
"role": "assistant"
}
] |
98 | {
"selfies": [
"[C][=C][C][C][Branch1][C][N][C][C][N][Branch2][Ring2][Branch2][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][S][C][=Ring1][=N][N][C][=N][N][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][#C]"
],
"smiles": [
"C=C1CC(N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1"
]
} | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)CC2(CCO2)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": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)CC2(CCO2)C1",
"role": "assistant"
}
] |
99 | {
"selfies": [
"[C][C][O][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][=N][Ring1][=N]"
],
"smiles": [
"CCOc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc2ccc(-c3ccc(F)cc3)nc12"
]
} | CC[O-].NS(=O)(=O)c1ccc(CNc2nc(-n3cnnc3)c3nc(-c4ccc(F)cc4)ccc3n2)cc1 | [
{
"content": "You are a chemist. Now you are given a product molecule. Please predict the the reactant molecules of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the reactant molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Suggest possible substances that may have been involved in the synthesis of the presented compound. <molecule_2d>",
"role": "user"
},
{
"content": "CC[O-].NS(=O)(=O)c1ccc(CNc2nc(-n3cnnc3)c3nc(-c4ccc(F)cc4)ccc3n2)cc1",
"role": "assistant"
}
] |
End of preview. Expand
in Dataset Viewer.
Retrosynthesis Prediction Dataset (derived from SMolInstruct)
- molecule representation format: 1D SMILES
- will further encode into 2D graph features
- We filtered out overlapping samples from the original train-split (test-set: MolInstruct-Retrosynthesis Prediction)
- We only include single-step retrosynthesis prediction.
For Detail, refer to PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes: https://arxiv.org/pdf/2406.13193
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