MMChat SFT
Collection
27 items
•
Updated
id
int64 0
871k
| molecules
dict | ground_truth
stringlengths 5
398
| messages
listlengths 3
3
|
|---|---|---|---|
0 | {
"selfies": [
"[C][O][C][=C][C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch2][O]",
"[C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C]"
],
"smiles": [
"COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(N(C)C)cc2)ccc1O",
"COc1ccc(O)cc1C=CC(=O)CC(=O)C=Cc1cc(O)ccc1OC"
]
} | COc1ccc(O)cc1CCC(=O)CC(=O)CCc1cc(O)ccc1OC | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following reactants and reagents, please provide a possible product. <molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "COc1ccc(O)cc1CCC(=O)CC(=O)CCc1cc(O)ccc1OC",
"role": "assistant"
}
] |
1 | {
"selfies": [
"[C][C][SiH1][Branch1][Ring1][C][C][C][C]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[O][=C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][C][O][Ring1][Branch2]"
],
"smiles": [
"CC[SiH](CC)CC",
"O=C(O)C(F)(F)F",
"O=C1N(C(c2ccccc2)c2ccccc2)c2cccc(Br)c2C12COc1cc3c(cc12)OCCO3"
]
} | O=C1Nc2cccc(Br)c2C12COc1cc3c(cc12)OCCO3 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Propose a potential product given these reactants and reagents. <molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "O=C1Nc2cccc(Br)c2C12COc1cc3c(cc12)OCCO3",
"role": "assistant"
}
] |
2 | {
"selfies": [
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N]",
"[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#C]",
"[C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]",
"[Pd+2]",
"[Pd]"
],
"smiles": [
"CC(=O)[O-]",
"CC(C)(C)OC(=O)c1ccc(CCc2ccccc2)cc1N",
"CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1",
"Cc1cccc(Br)c1",
"Cc1ccccc1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C([O-])[O-]",
"[Cs+]",
"[Pd+2]",
"[Pd]"
]
} | Cc1cccc(Nc2cc(CCc3ccccc3)ccc2C(=O)OC(C)(C)C)c1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Using <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents, tell me the potential product.",
"role": "user"
},
{
"content": "Cc1cccc(Nc2cc(CCc3ccccc3)ccc2C(=O)OC(C)(C)C)c1",
"role": "assistant"
}
] |
3 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][Branch1][#Branch2][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=N][Ring1][=N][=C][Ring2][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][Ring1]"
],
"smiles": [
"CCOC(=O)c1ccc(C)c(Nc2nccc(-c3nccnc3C)n2)c1",
"CCOC(=O)c1ccc(Nc2nccc(-c3cccnc3)n2)cc1"
]
} | Cc1ccc(C(=O)O)cc1Nc1nccc(-c2nccnc2C)n1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Please provide a feasible product that could be formed using these reactants and reagents: <molecule_2d>.<molecule_2d> .",
"role": "user"
},
{
"content": "Cc1ccc(C(=O)O)cc1Nc1nccc(-c2nccnc2C)n1",
"role": "assistant"
}
] |
4 | {
"selfies": [
"[C][N][Branch1][C][C][C][C][C][O]",
"[C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][#Branch2][S][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][Cl][=C][Ring1][=C][C][Branch1][Ring1][C][#N][=C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][F]"
],
"smiles": [
"CN(C)CCCO",
"COCCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1F"
]
} | COCCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN(C)C | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict the product of a chemical reaction with <molecule_2d>.<molecule_2d> as the reactants and reagents.",
"role": "user"
},
{
"content": "COCCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN(C)C",
"role": "assistant"
}
] |
5 | {
"selfies": [
"[C][C][C][C][C][N][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][=C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[F][C][=C][C][=C][C][Branch1][Ring1][C][Br][=C][Ring1][Branch2][F]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]"
],
"smiles": [
"CCCCc1nc(C)[nH]c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1",
"CCOC(C)=O",
"CN(C)C=O",
"Fc1cccc(CBr)c1F",
"O=C([O-])[O-]",
"[K+]"
]
} | CCCCc1nc(C)n(Cc2cccc(F)c2F)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following reactants and reagents, please provide a possible product. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CCCCc1nc(C)n(Cc2cccc(F)c2F)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1",
"role": "assistant"
}
] |
6 | {
"selfies": [
"[C][N][Branch1][C][C][C][=O]",
"[N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][C][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]",
"[O][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1]"
],
"smiles": [
"CN(C)C=O",
"Nc1c(F)cccc1CCNC1CCN(Cc2ccccc2)CC1",
"O=C(n1ccnc1)n1ccnc1"
]
} | O=C1Nc2c(F)cccc2CCN1C1CCN(Cc2ccccc2)CC1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Using <molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents, tell me the potential product.",
"role": "user"
},
{
"content": "O=C1Nc2c(F)cccc2CCN1C1CCN(Cc2ccccc2)CC1",
"role": "assistant"
}
] |
7 | {
"selfies": [
"[C][C][C][C][=N][C][C][C][N][Ring1][=Branch1][C][C][Ring1][O]",
"[C][=C][S][Branch1][C][C][=Branch1][C][=O][=O]",
"[C][C][#N]",
"[C][C][Branch1][C][C][O][B][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][O][C][Ring1][O][Branch1][C][C][C]"
],
"smiles": [
"C1CCC2=NCCCN2CC1",
"C=CS(C)(=O)=O",
"CC#N",
"CC1(C)OB(c2cn[nH]c2)OC1(C)C"
]
} | CC1(C)OB(c2cnn(CCS(C)(=O)=O)c2)OC1(C)C | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Propose a potential product given these reactants and reagents. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CC1(C)OB(c2cnn(CCS(C)(=O)=O)c2)OC1(C)C",
"role": "assistant"
}
] |
8 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][N][N][=C][C][=C][Branch1][C][Cl][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1]",
"[Cl]",
"[N][O]"
],
"smiles": [
"CC(=O)O",
"CCn1ncc2c(Cl)c(C(=O)c3ccc(F)cc3)cnc21",
"Cl",
"NO"
]
} | CCn1ncc2c3noc(-c4ccc(F)cc4)c3cnc21 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "CCn1ncc2c3noc(-c4ccc(F)cc4)c3cnc21",
"role": "assistant"
}
] |
9 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[Cl]",
"[O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][S][C][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][N][O][Ring1][P]"
],
"smiles": [
"CC(C)(C)c1ccc(OCC2CO2)cc1",
"CCN(C(C)C)C(C)C",
"Cl",
"O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C3CCNCC3)CC1)O2"
]
} | CC(C)(C)c1ccc(OCC(O)CN2CCC(N3CCC4(CC3)CSC3=C(O4)c4ccccc4C(=O)C3=O)CC2)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you tell me the potential product of a chemical reaction that uses <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents?",
"role": "user"
},
{
"content": "CC(C)(C)c1ccc(OCC(O)CN2CCC(N3CCC4(CC3)CSC3=C(O4)c4ccccc4C(=O)C3=O)CC2)cc1",
"role": "assistant"
}
] |
10 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][Ring1][=Branch2]",
"[C][N]",
"[C][Al][Branch1][C][C][C]",
"[Cl][C][Cl]"
],
"smiles": [
"CC(C)(C)c1cc(N)c(C(=O)[O-])s1",
"CN",
"C[Al](C)C",
"ClCCl"
]
} | CNC(=O)c1sc(C(C)(C)C)cc1N | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Based on the reactants and reagents given above, suggest a possible product.",
"role": "user"
},
{
"content": "CNC(=O)c1sc(C(C)(C)C)cc1N",
"role": "assistant"
}
] |
11 | {
"selfies": [
"[Cl][C][Cl]",
"[N][#C][C][C][C][N][C][C][Ring1][=Branch1]",
"[O]",
"[O][=C][Branch1][C][Cl][C][Cl]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Na+1]"
],
"smiles": [
"ClCCl",
"N#CC1CCNCC1",
"O",
"O=C(Cl)CCl",
"O=C([O-])[O-]",
"[Na+]"
]
} | N#CC1CCN(C(=O)CCl)CC1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "N#CC1CCN(C(=O)CCl)CC1",
"role": "assistant"
}
] |
12 | {
"selfies": [
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][O][C][=Branch1][C][=O][Cl]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]"
],
"smiles": [
"c1ccncc1",
"CCOC(=O)Cl",
"CCOC(C)=O",
"CN(CC(O)CO)C(=O)OC(C)(C)C"
]
} | CCOC(=O)OCC(CNC)OC(=O)OCC.Cl | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following reactants and reagents, please provide a possible product. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CCOC(=O)OCC(CNC)OC(=O)OCC.Cl",
"role": "assistant"
}
] |
13 | {
"selfies": [
"[C][=C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][=C][C][C][Ring2][Ring1][#Branch1]",
"[C][O]",
"[Pd]"
],
"smiles": [
"C=C(C)c1ccc2c(c1)N(C(=O)CN1CCN(C(=O)OC(C)(C)C)C(C)C1)CC2",
"CO",
"[Pd]"
]
} | CC(C)c1ccc2c(c1)N(C(=O)CN1CCN(C(=O)OC(C)(C)C)C(C)C1)CC2 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Propose a potential product given these reactants and reagents. <molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CC(C)c1ccc2c(c1)N(C(=O)CN1CCN(C(=O)OC(C)(C)C)C(C)C1)CC2",
"role": "assistant"
}
] |
14 | {
"selfies": [
"[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][B][Branch1][C][O][O]",
"[C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Br]",
"[N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2]",
"[O][B][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]"
],
"smiles": [
"Cc1cc(C(F)(F)F)ccc1B(O)O",
"COc1cc(N)ccc1Br",
"Nc1ccc(Br)c(Cl)c1",
"OB(O)c1ccc(C(F)(F)F)cc1"
]
} | COc1cc(N)ccc1-c1ccc(C(F)(F)F)cc1C | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given reactants and reagents: <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>, what product could potentially be produced?",
"role": "user"
},
{
"content": "COc1cc(N)ccc1-c1ccc(C(F)(F)F)cc1C",
"role": "assistant"
}
] |
15 | {
"selfies": [
"[C][C][=C][C][=C][C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][Ring2][C][O][C][C][C][C][C][Branch1][Branch2][O][C][C][C][N][=N+1][=N-1][C][Ring1][=N][=C][Branch1][C][C][O][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O]",
"[C][O]",
"[H][H]",
"[Pd]"
],
"smiles": [
"Cc1cccc(-c2nc(COC3CCCC(OCCCN=[N+]=[N-])C3)c(C)o2)c1",
"CO",
"[H][H]",
"[Pd]"
]
} | Cc1cccc(-c2nc(COC3CCCC(OCCCN)C3)c(C)o2)c1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Given the above reactants and reagents, what could be a probable product of their reaction?",
"role": "user"
},
{
"content": "Cc1cccc(-c2nc(COC3CCCC(OCCCN)C3)c(C)o2)c1",
"role": "assistant"
}
] |
16 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][C][C][Branch1][C][C][O][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][Ring1][O][C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][Branch1][C][Ring1][=C][=N][Ring2][Ring1][Ring1]",
"[C][O]"
],
"smiles": [
"C1COCCO1",
"CCCC(C)Oc1nc(N)c2nc(OC)n(CCC3CCCO3)c2n1",
"CO"
]
} | CCCC(C)Oc1nc(N)c2[nH]c(=O)n(CCC3CCCO3)c2n1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "CCCC(C)Oc1nc(N)c2[nH]c(=O)n(CCC3CCCO3)c2n1",
"role": "assistant"
}
] |
17 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][=C][N][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][=C][Ring2][Ring1][Ring1]",
"[C][C][C][N+1][Branch1][Ring2][C][C][C][Branch1][Ring2][C][C][C][C][C][C]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O]",
"[C][N+1][Branch1][C][O-1][C][C][O][C][C][Ring1][#Branch1]",
"[C][O-1]",
"[Cl][C][Cl]",
"[O]",
"[O][=Ru][=Branch1][C][=O][=Branch1][C][=O][O-1]",
"[Na+1]"
],
"smiles": [
"CC(C)(C)[Si](C)(C)OCc1cnc(F)c(-c2ccc(OCC(F)(F)F)nc2)c1",
"CCC[N+](CCC)(CCC)CCC",
"CCOC(C)=O",
"CO",
"C[N+]1([O-])CCOCC1",
"C[O-]",
"ClCCl",
"O",
"O=[Ru](=O)(=O)[O-]",
"[Na+]"
]
} | COc1ncc(C=O)cc1-c1ccc(OCC(F)(F)F)nc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given reactants and reagents: <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>, what product could potentially be produced?",
"role": "user"
},
{
"content": "COc1ncc(C=O)cc1-c1ccc(OCC(F)(F)F)nc1",
"role": "assistant"
}
] |
18 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][C][C][C][N][C][Ring1][Branch1]",
"[C][C][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][S][C][=Ring1][=Branch2][C][=Branch1][C][=O][O]",
"[C][O]"
],
"smiles": [
"CC(C)(C)OC(=O)COCC1CCNC1",
"Cc1nc(NC(=N)N)sc1C(=O)O",
"CO"
]
} | Cc1nc(NC(=N)N)sc1C(=O)N1CCC(COCC(=O)OC(C)(C)C)C1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you tell me the potential product of a chemical reaction that uses <molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents?",
"role": "user"
},
{
"content": "Cc1nc(NC(=N)N)sc1C(=O)N1CCC(COCC(=O)OC(C)(C)C)C1",
"role": "assistant"
}
] |
19 | {
"selfies": [
"[C][O]",
"[O][=C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]"
],
"smiles": [
"CO",
"O=C1C(=O)c2c(-c3ccccc3)noc2-c2ccccc21"
]
} | N=C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict a possible product from the listed reactants and reagents. <molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "N=C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1",
"role": "assistant"
}
] |
20 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]",
"[C][C][Branch1][C][C][Branch1][Ring2][C][C][O][N][C][=C][N][=C][Ring1][Branch1]",
"[C][C][O][C][=Branch1][C][=O][N][=N][C][=Branch1][C][=O][O][C][C]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"c1ccccc1",
"CC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(O)cc2)c2ccccc21",
"CC(C)(CCO)n1ccnc1",
"CCOC(=O)N=NC(=O)OCC"
]
} | CC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCCC(C)(C)n3ccnc3)cc2)c2ccccc21 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Using <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents, tell me the potential product.",
"role": "user"
},
{
"content": "CC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCCC(C)(C)n3ccnc3)cc2)c2ccccc21",
"role": "assistant"
}
] |
21 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][N][O][C]",
"[C][Al][Branch1][C][C][C]",
"[Cl]",
"[Cl][C][Cl]"
],
"smiles": [
"C1CCOC1",
"Cc1ccccc1",
"CCC(O)C(C)C(=O)N1C(=O)OCC1Cc1ccccc1",
"CNOC",
"C[Al](C)C",
"Cl",
"ClCCl"
]
} | CCC(O)C(C)C(=O)N(C)OC | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "CCC(O)C(C)C(=O)N(C)OC",
"role": "assistant"
}
] |
22 | {
"selfies": [
"[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][P][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=C]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O]"
],
"smiles": [
"c1ccc2[nH]ccc2c1",
"CC(C)(C)OC(=O)n1c2ccc(Cl)cc2c2cc3c4cc(Cl)ccc4n(C(=O)OC(C)(C)C)c3c(O)c21",
"CC(C)(C)OC(=O)N1CCCC1CO"
]
} | Clc1ccc2[nH]c3c(OCC4CCCN4)c4[nH]c5ccc(Cl)cc5c4cc3c2c1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d> Given the above reactants and reagents, what could be a probable product of their reaction?",
"role": "user"
},
{
"content": "Clc1ccc2[nH]c3c(OCC4CCCN4)c4[nH]c5ccc(Cl)cc5c4cc3c2c1",
"role": "assistant"
}
] |
23 | {
"selfies": [
"[C][C][O]",
"[C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][=N]",
"[N][N]",
"[O]",
"[NaH1]"
],
"smiles": [
"CCO",
"CN1C(=O)C(=O)c2c(Cl)cc(Cl)cc21",
"NN",
"O",
"[NaH]"
]
} | CN1C(=O)Cc2c(Cl)cc(Cl)cc21 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following reactants and reagents, please provide a possible product. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CN1C(=O)Cc2c(Cl)cc(Cl)cc21",
"role": "assistant"
}
] |
24 | {
"selfies": [
"[C][C][=C][S][C][=N][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][#Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O]",
"[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][C][Ring1][=Branch1]"
],
"smiles": [
"Cc1csc2ncnc(Cl)c12",
"CCN(CC)CC",
"CCO",
"COc1cccc2c1CC(N)C2"
]
} | COc1cccc2c1CC(Nc1ncnc3scc(C)c13)C2 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "A chemical reaction has started with the substance(s) <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents, what could be a probable product?",
"role": "user"
},
{
"content": "COc1cccc2c1CC(Nc1ncnc3scc(C)c13)C2",
"role": "assistant"
}
] |
25 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=C][C][=N][C][=C][C][Branch1][P][O][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][C][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C]",
"[C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[Cl][C][Cl]",
"[O][=C][Branch1][#Branch2][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]"
],
"smiles": [
"CCN(CC)CC",
"COc1cc2nccc(Oc3cc(C)c(N)cc3C)c2cc1OC",
"COc1ccc(N)c(OC)n1",
"ClC(Cl)Cl",
"ClCCl",
"O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl",
"O=C([O-])O",
"[Na+]"
]
} | COc1ccc(NC(=O)Nc2cc(C)c(Oc3ccnc4cc(OC)c(OC)cc34)cc2C)c(OC)n1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "COc1ccc(NC(=O)Nc2cc(C)c(Oc3ccnc4cc(OC)c(OC)cc34)cc2C)c(OC)n1",
"role": "assistant"
}
] |
26 | {
"selfies": [
"[C][C][O]",
"[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]",
"[Na+1]",
"[OH1-1]"
],
"smiles": [
"CCO",
"CCOC(=O)C=C(c1ccc(OC)cc1)c1ccc(OC)cc1",
"[Na+]",
"[OH-]"
]
} | COc1ccc(C(=C(C)C(=O)O)c2ccc(OC)cc2)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following reactants and reagents, please provide a possible product. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "COc1ccc(C(=C(C)C(=O)O)c2ccc(OC)cc2)cc1",
"role": "assistant"
}
] |
27 | {
"selfies": [
"[C][O]",
"[C][S][C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]",
"[O]",
"[Na+1]",
"[O-1][I+3][Branch1][C][O-1][Branch1][C][O-1][O-1]"
],
"smiles": [
"CO",
"CSCCC(CCO)NC(=O)OC(C)(C)C",
"O",
"[Na+]",
"[O-][I+3]([O-])([O-])[O-]"
]
} | CS(=O)CCC(CCO)NC(=O)OC(C)(C)C | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict a possible product from the listed reactants and reagents. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CS(=O)CCC(CCO)NC(=O)OC(C)(C)C",
"role": "assistant"
}
] |
28 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Br]",
"[C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=C][C][=C][C][=N][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1]",
"[C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][S][O][C][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring1][P]"
],
"smiles": [
"CCOC(=O)C(C)Br",
"COc1cc(F)c(F)cc1-c1ccc(OCc2ccc3cnn(CC(=O)O)c3c2)cc1",
"COc1cc(F)c(F)cc1-c1ccc(OCc2ccc3cn[nH]c3c2)cc1"
]
} | COc1cc(F)c(F)cc1-c1ccc(OCc2ccc3cnn(CCC(=O)O)c3c2)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "COc1cc(F)c(F)cc1-c1ccc(OCc2ccc3cnn(CCC(=O)O)c3c2)cc1",
"role": "assistant"
}
] |
29 | {
"selfies": [
"[C][C][Branch1][C][C][N]",
"[Cl][C][=N][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=N][Ring1][Branch2]",
"[Na+1]",
"[OH1-1]"
],
"smiles": [
"CC(C)N",
"Clc1nc(Cl)nc(Cl)n1",
"[Na+]",
"[OH-]"
]
} | CC(C)Nc1nc(Cl)nc(Cl)n1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Given the above reactants and reagents, what could be a probable product of their reaction?",
"role": "user"
},
{
"content": "CC(C)Nc1nc(Cl)nc(Cl)n1",
"role": "assistant"
}
] |
30 | {
"selfies": [
"[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C]",
"[C][C][N][=C][=N][C][C][C][N][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][N][Branch1][C][C][C][C][S][C][C][=Branch1][C][=O][O]",
"[C][O]",
"[Cl]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]"
],
"smiles": [
"CCCCCCCCC=CCCCCCCCC(=O)OCCNCCOC(=O)CCCCCCCC=CCCCCCCCC",
"CCN=C=NCCCN(C)C",
"CN(C)c1ccncc1",
"CN(C)CCSCC(=O)O",
"CO",
"Cl",
"ClCCl",
"O",
"O=C(O)C(F)(F)F",
"O=C([O-])[O-]",
"[K+]"
]
} | CCCCCCCCC=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=CCCCCCCCC)C(=O)CSCCN(C)C | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you tell me the potential product of a chemical reaction that uses <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents?",
"role": "user"
},
{
"content": "CCCCCCCCC=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=CCCCCCCCC)C(=O)CSCCN(C)C",
"role": "assistant"
}
] |
31 | {
"selfies": [
"[C][C][C][=N][C][=C][Branch1][#C][C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2][S][Ring1][=N]",
"[C][N][N][=C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][=Branch1]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"CCc1ncc(C2(O)CCC(=O)CC2)s1",
"Cn1nc(NCC(=O)NC2CNC2)c2cc(C(F)(F)F)ccc21",
"O=C(O)C(F)(F)F"
]
} | CCc1ncc(C2(O)CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given reactants and reagents: <molecule_2d>.<molecule_2d>.<molecule_2d>, what product could potentially be produced?",
"role": "user"
},
{
"content": "CCc1ncc(C2(O)CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1",
"role": "assistant"
}
] |
32 | {
"selfies": [
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][N][N]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=Branch1][C][=O][N][=C][Branch1][Ring1][S][C][C][=Branch2][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][F][O][C][C][O][Ring1][Branch2]",
"[Cl]"
],
"smiles": [
"CCN(CC)CC",
"CCOC(=O)c1c[nH]nc1NN",
"CN(C)C=O",
"COC(=O)N=C(SC)C(=Nc1ccc(-c2noc(C)n2)cc1)c1cc(OC)c2c(c1F)OCCO2",
"Cl"
]
} | CCOC(=O)c1cn[nH]c1-n1nc(C(Nc2ccc(-c3noc(C)n3)cc2)c2cc(OC)c3c(c2F)OCCO3)[nH]c1=O | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Using <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents, tell me the potential product.",
"role": "user"
},
{
"content": "CCOC(=O)c1cn[nH]c1-n1nc(C(Nc2ccc(-c3noc(C)n3)cc2)c2cc(OC)c3c(c2F)OCCO3)[nH]c1=O",
"role": "assistant"
}
] |
33 | {
"selfies": [
"[C][N][C][C][C][C][C][Ring1][=Branch1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[Cl]"
],
"smiles": [
"CN1CC2CCC1CN2C(=O)c1ccccc1",
"Cl"
]
} | CN1CC2CCC1CN2 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d> Based on the reactants and reagents given above, suggest a possible product.",
"role": "user"
},
{
"content": "CN1CC2CCC1CN2",
"role": "assistant"
}
] |
34 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][C][S][C][=N][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P]",
"[C][O]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][Branch1][Ring1][O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]"
],
"smiles": [
"CCOC(C)=O",
"CCSc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
"CO",
"ClCCl",
"O",
"O=C(OO)c1cccc(Cl)c1"
]
} | CCS(=O)(=O)c1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict the product of a chemical reaction with <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents.",
"role": "user"
},
{
"content": "CCS(=O)(=O)c1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
"role": "assistant"
}
] |
35 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][Branch1][C][O][C][#N]",
"[O-1][Cl+3][Branch1][C][O-1][Branch1][C][O-1][O]"
],
"smiles": [
"CC(=O)O",
"CC(=O)OC(C)=O",
"CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C#N",
"[O-][Cl+3]([O-])([O-])O"
]
} | CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(N)=O | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Given the above reactants and reagents, what could be a probable product of their reaction?",
"role": "user"
},
{
"content": "CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(N)=O",
"role": "assistant"
}
] |
36 | {
"selfies": [
"[C][C][Branch1][C][C][O][B][Branch1][=C][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][O][C][Ring1][#C][Branch1][C][C][C]",
"[N][#C][C][=C][C][=N][C][Branch1][C][Cl][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][S][Ring1][S]"
],
"smiles": [
"CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C",
"N#Cc1cc2nc(Cl)nc(N3CCOCC3)c2s1"
]
} | N#Cc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "N#Cc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1",
"role": "assistant"
}
] |
37 | {
"selfies": [
"[B]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][C][=C][Ring1][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][C][C][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][P]",
"[C][S][C]"
],
"smiles": [
"B",
"C1CCOC1",
"CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(-c3ccc(O)cc3)nc3c2c(C2CC2)nn3C2CCCCO2)CC1",
"CSC"
]
} | CC(C)(C)OC(=O)N1CCN(Cc2cc(-c3ccc(O)cc3)nc3c2c(C2CC2)nn3C2CCCCO2)CC1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)N1CCN(Cc2cc(-c3ccc(O)cc3)nc3c2c(C2CC2)nn3C2CCCCO2)CC1",
"role": "assistant"
}
] |
38 | {
"selfies": [
"[C][C][Branch1][C][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][N][Br]",
"[C][S][Branch1][C][C][=O]",
"[H-1]",
"[Na+1]"
],
"smiles": [
"CC1(C)Oc2ccncc2C(O)C1Br",
"CS(C)=O",
"[H-]",
"[Na+]"
]
} | CC1(C)Oc2ccncc2C2OC21 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "CC1(C)Oc2ccncc2C2OC21",
"role": "assistant"
}
] |
39 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][O]",
"[C][O]",
"[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1]",
"[Cl][C][Cl]",
"[N][#C][C][=N][C][=C][C][=C][Ring1][=Branch1][Br]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[K+1]"
],
"smiles": [
"Cc1ccccc1",
"CCO",
"CO",
"COc1ccc(B2OC(C)(C)C(C)(C)O2)c(NC(=O)OC(C)(C)C)c1",
"ClCCl",
"N#Cc1ncccc1Br",
"O",
"O=C([O-])[O-]",
"[K+]"
]
} | COc1ccc2c(c1)nc(N)c1ncccc12 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Propose a potential product given these reactants and reagents. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "COc1ccc2c(c1)nc(N)c1ncccc12",
"role": "assistant"
}
] |
40 | {
"selfies": [
"[C][C][C][N][C][Ring1][Branch1]",
"[C][N][Branch1][C][C][C][=O]",
"[C][N][C][C][=C][Branch1][N][C][=N][O][C][Branch1][Ring1][C][Cl][=N][Ring1][#Branch1][N][=C][N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O]"
],
"smiles": [
"C1CCNC1",
"CN(C)C=O",
"CN1Cc2c(-c3noc(CCl)n3)ncn2-c2ccc(F)cc2C1=O"
]
} | CN1Cc2c(-c3noc(CN4CCCC4)n3)ncn2-c2ccc(F)cc2C1=O | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict a possible product from the listed reactants and reagents. <molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CN1Cc2c(-c3noc(CN4CCCC4)n3)ncn2-c2ccc(F)cc2C1=O",
"role": "assistant"
}
] |
41 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][C][C][C][C]",
"[C][C][C][O][C][=C][C][=C][Branch1][P][C][S][C][=C][Branch1][C][Br][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][S]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][B][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]",
"[K+1]"
],
"smiles": [
"C1COCCO1",
"CCCCCC",
"CCCOc1ccc(-c2scc(Br)c2CC(=O)[O-])cc1",
"CCOC(C)=O",
"ClCCl",
"O",
"O=C([O-])[O-]",
"OB(O)c1ccccc1Cl",
"[K+]"
]
} | CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)OC)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Propose a potential product given these reactants and reagents. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)OC)cc1",
"role": "assistant"
}
] |
42 | {
"selfies": [
"[C][=C][NH1][C][=N][Ring1][Branch1]",
"[C][=C][Branch1][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C]",
"[C][Si][Branch1][C][C][Branch1][C][C][Br]",
"[Cl][C][Branch1][C][Cl][Cl]",
"[O]"
],
"smiles": [
"c1c[nH]cn1",
"C=C(P(=O)(OC)OC)S(=O)(=O)OC",
"C[Si](C)(C)Br",
"ClC(Cl)Cl",
"O"
]
} | O=P(O)(O)C(Cn1ccnc1)S(=O)(=O)O | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "O=P(O)(O)C(Cn1ccnc1)S(=O)(=O)O",
"role": "assistant"
}
] |
43 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][O][C][Branch1][C][C][C][O][Si][Branch1][=Branch1][C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][Al][Branch1][C][C][C]",
"[N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1]"
],
"smiles": [
"Cc1ccccc1",
"COC(=O)C(O)COC(C)CO[Si](C(C)C)(C(C)C)C(C)C",
"C[Al](C)C",
"Nc1ccc(F)cn1"
]
} | CC(CO[Si](C(C)C)(C(C)C)C(C)C)OCC(O)C(=O)Nc1ccc(F)cn1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following reactants and reagents, please provide a possible product. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CC(CO[Si](C(C)C)(C(C)C)C(C)C)OCC(O)C(=O)Nc1ccc(F)cn1",
"role": "assistant"
}
] |
44 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Br]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]"
],
"smiles": [
"CC(C)(C)OC(=O)CBr",
"CCOC(C)=O",
"CN(C)C=O",
"COC(=O)c1ccc(O)cc1",
"O=C([O-])[O-]",
"[Cs+]"
]
} | COC(=O)c1ccc(OC(=O)COC(C)(C)C)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Please provide a feasible product that could be formed using these reactants and reagents: <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> .",
"role": "user"
},
{
"content": "COC(=O)c1ccc(OC(=O)COC(C)(C)C)cc1",
"role": "assistant"
}
] |
45 | {
"selfies": [
"[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][O][=C][C][=N][Ring1][Branch2]",
"[C][O]",
"[Cl]",
"[O]",
"[Mn+4]",
"[O-2]"
],
"smiles": [
"CNC(=O)c1cc(CO)ccn1",
"CO",
"Cl",
"O",
"[Mn+4]",
"[O-2]"
]
} | CNC(=O)c1cc(C=O)ccn1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following reactants and reagents, please provide a possible product. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CNC(=O)c1cc(C=O)ccn1",
"role": "assistant"
}
] |
46 | {
"selfies": [
"[C][C][Branch1][C][C][O][C][C][Branch1][Branch1][C][O][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][C][=C][Ring1][=C][O][Ring2][Ring1][Branch1]",
"[C][Si][Branch1][C][C][Branch1][C][C][N][=C][=N][Si][Branch1][C][C][Branch1][C][C][C]",
"[Cl][C][Cl]",
"[Cl][Ti][Branch1][C][Cl][Branch1][C][Cl][Cl]"
],
"smiles": [
"CC1(C)OCC2(CO1)CC(=O)c1cc(-c3cccc(C#N)c3)ccc1O2",
"C[Si](C)(C)N=C=N[Si](C)(C)C",
"ClCCl",
"Cl[Ti](Cl)(Cl)Cl"
]
} | N#CN=C1CC(CO)(CO)Oc2ccc(-c3cccc(C#N)c3)cc21 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "N#CN=C1CC(CO)(CO)Oc2ccc(-c3cccc(C#N)c3)cc21",
"role": "assistant"
}
] |
47 | {
"selfies": [
"[C][O][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2][C][C][C][Ring2][Ring1][=C]",
"[Cl]",
"[O]"
],
"smiles": [
"COC(OC)c1ccc2c(n1)N(C(=O)Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC2",
"Cl",
"O"
]
} | CC(C)S(=O)(=O)c1ccccc1Nc1nc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1Cl | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict a possible product from the listed reactants and reagents. <molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CC(C)S(=O)(=O)c1ccccc1Nc1nc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1Cl",
"role": "assistant"
}
] |
48 | {
"selfies": [
"[C][C][=Branch1][C][=O][N][Branch1][C][C][C]",
"[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][=Branch1][C][=O][Cl]",
"[C][N][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N]",
"[Cl]",
"[O]"
],
"smiles": [
"CC(=O)N(C)C",
"CC(C)(C(=O)Cl)C(=O)Cl",
"CNc1cc(OCc2ccccc2)ccc1N",
"Cl",
"O"
]
} | CN1C(=O)C(C)(C)C(=O)Nc2ccc(OCc3ccccc3)cc21 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "CN1C(=O)C(C)(C)C(=O)Nc2ccc(OCc3ccccc3)cc21",
"role": "assistant"
}
] |
49 | {
"selfies": [
"[C][C][C][C][=N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][=N][C][C][C][C][Branch1][C][C][=N][O][C]",
"[C][C][C][C][=N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][=N][C][C][C][C][=N][O][C]"
],
"smiles": [
"CCCc1nc2cnc3ccccc3c2n1CCCC(C)=NOC",
"CCCc1nc2cnc3ccccc3c2n1CCCC=NOC"
]
} | CCCc1nc2cnc3ccccc3c2n1CCCC(C)NOC | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d> Based on the reactants and reagents given above, suggest a possible product.",
"role": "user"
},
{
"content": "CCCc1nc2cnc3ccccc3c2n1CCCC(C)NOC",
"role": "assistant"
}
] |
50 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][=C][C][O]",
"[C][C][O][C][=Branch1][C][=O][N][=N][C][=Branch1][C][=O][O][C][C]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=N][Ring1][=N]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"C=CCO",
"CCOC(=O)N=NC(=O)OCC",
"O=C(O)c1ccc2cc([N+](=O)[O-])ccc2n1"
]
} | C=CCOC(=O)c1ccc2cc([N+](=O)[O-])ccc2n1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Using <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents, tell me the potential product.",
"role": "user"
},
{
"content": "C=CCOC(=O)c1ccc2cc([N+](=O)[O-])ccc2n1",
"role": "assistant"
}
] |
51 | {
"selfies": [
"[N][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=C][C][=N][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch2][=Ring1][=Branch1][=C][Ring1][P]",
"[O][=C][Branch1][C][Cl][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][F]"
],
"smiles": [
"Nc1cccc(Oc2ccnc3[nH]c(=O)[nH]c23)c1",
"O=C(Cl)c1cccc(OC(F)(F)F)c1F"
]
} | O=C(Nc1cccc(Oc2ccnc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1F | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Using <molecule_2d>.<molecule_2d> as the reactants and reagents, tell me the potential product.",
"role": "user"
},
{
"content": "O=C(Nc1cccc(Oc2ccnc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1F",
"role": "assistant"
}
] |
52 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][O][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][Branch1][C][Br][N][=C][Ring2][Ring1][C][Ring1][#Branch1]",
"[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][=Branch2]",
"[C][C][=N][S][C][Branch1][C][N][=N][Ring1][=Branch1]",
"[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cs+1]",
"[Pd]"
],
"smiles": [
"C1COCCO1",
"CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12",
"CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21",
"Cc1nsc(N)n1",
"O=C(C=Cc1ccccc1)C=Cc1ccccc1",
"O=C([O-])[O-]",
"[Cs+]",
"[Pd]"
]
} | Cc1nsc(Nc2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)n1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict the product of a chemical reaction with <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents.",
"role": "user"
},
{
"content": "Cc1nsc(Nc2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)n1",
"role": "assistant"
}
] |
53 | {
"selfies": [
"[C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=C][C][Branch1][C][Cl][=N][Ring1][O]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"Cc1cc(C(=O)NN)cc(Cl)n1",
"ClCCl",
"O=C(O)C(F)(F)F"
]
} | Cc1cc(-c2nn(C)c(=O)o2)cc(Cl)n1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Consider that for a chemical reaction, if <molecule_2d>.<molecule_2d>.<molecule_2d> is/are the reactants and reagents, what can be the product?",
"role": "user"
},
{
"content": "Cc1cc(-c2nn(C)c(=O)o2)cc(Cl)n1",
"role": "assistant"
}
] |
54 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][Cl]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][NH1][C][Branch1][#C][N][C][=C][C][Branch1][Ring1][C][N][=C][C][=C][Ring1][Branch2][Cl][=N][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][Cl]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)C(=O)Cl",
"CCOC(=O)c1cc2[nH]c(Nc3cc(CN)ccc3Cl)nc2cc1Cl"
]
} | CCOC(=O)c1cc2[nH]c(Nc3cc(CNC(=O)C(C)(C)C)ccc3Cl)nc2cc1Cl | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Please provide a feasible product that could be formed using these reactants and reagents: <molecule_2d>.<molecule_2d>.<molecule_2d> .",
"role": "user"
},
{
"content": "CCOC(=O)c1cc2[nH]c(Nc3cc(CNC(=O)C(C)(C)C)ccc3Cl)nc2cc1Cl",
"role": "assistant"
}
] |
55 | {
"selfies": [
"[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]",
"[C][C][C][Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][O][Ring1][Branch1]",
"[Cl]"
],
"smiles": [
"CC(C)CC(C)(C)CC(CC(=O)N1CCOCC1)C(=O)O",
"CCC(N)C(=O)c1ncco1",
"Cl"
]
} | CCC(NC(=O)C(CC(=O)N1CCOCC1)CC(C)(C)CC(C)C)C(=O)c1ncco1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you tell me the potential product of a chemical reaction that uses <molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents?",
"role": "user"
},
{
"content": "CCC(NC(=O)C(CC(=O)N1CCOCC1)CC(C)(C)CC(C)C)C(=O)c1ncco1",
"role": "assistant"
}
] |
56 | {
"selfies": [
"[C][O][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][C][C][Ring2][Ring1][Ring1]",
"[C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]"
],
"smiles": [
"COC(=O)C1(NC(=O)OCc2ccccc2)CCCC(=O)CC1",
"COc1ccc(C(=O)O)cc1OCCc1cccc(C)c1"
]
} | COC(=O)C1(NC(=O)c2ccc(OC)c(OCCc3cccc(C)c3)c2)CCCC(=O)CC1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d> Based on the reactants and reagents given above, suggest a possible product.",
"role": "user"
},
{
"content": "COC(=O)C1(NC(=O)c2ccc(OC)c(OCCc3cccc(C)c3)c2)CCCC(=O)CC1",
"role": "assistant"
}
] |
57 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N]",
"[Cl]",
"[O][=C][Branch1][C][O-1][O]",
"[O][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1]",
"[BH4-1]",
"[Mg+2]",
"[Na+1]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"COC(=O)C1CCCC1N",
"Cl",
"O=C([O-])O",
"O=Cc1ccc(F)cc1",
"O=S(=O)([O-])[O-]",
"[BH4-]",
"[Mg+2]",
"[Na+]"
]
} | COC(=O)C1CCCC1NCc1ccc(F)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Consider that for a chemical reaction, if <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> is/are the reactants and reagents, what can be the product?",
"role": "user"
},
{
"content": "COC(=O)C1CCCC1NCc1ccc(F)cc1",
"role": "assistant"
}
] |
58 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][N][Branch1][Ring1][C][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N]",
"[Cl]",
"[O][=C][Branch1][C][O-1][O]",
"[O][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]",
"[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1]",
"[BH4-1]",
"[Mg+2]",
"[Na+1]"
],
"smiles": [
"C1CCOC1",
"CCN(CC)CC",
"COC(=O)C1CCCC1N",
"Cl",
"O=C([O-])O",
"O=Cc1ccc(F)cc1",
"O=S(=O)([O-])[O-]",
"[BH4-]",
"[Mg+2]",
"[Na+]"
]
} | COC(=O)C1CCCC1NCc1ccc(F)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "COC(=O)C1CCCC1NCc1ccc(F)cc1",
"role": "assistant"
}
] |
59 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][Cl]",
"[N][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][C][=C][Ring2][Ring1][Branch1][Ring1][P]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]"
],
"smiles": [
"CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1",
"CCN(C(C)C)C(C)C",
"CN(C)C=O",
"ClCCl",
"Nc1cccc2c(Oc3ccc(C(F)(F)F)cc3)nccc12",
"O=C(Cl)C(=O)Cl"
]
} | CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(Oc4ccc(C(F)(F)F)cc4)nccc23)c1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Please provide a feasible product that could be formed using these reactants and reagents: <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> .",
"role": "user"
},
{
"content": "CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(Oc4ccc(C(F)(F)F)cc4)nccc23)c1",
"role": "assistant"
}
] |
60 | {
"selfies": [
"[C][C][Branch1][C][O-1][=S]",
"[C][N][Branch1][C][C][C][=O]",
"[F][C][=C][C][=C][Branch1][O][C][Branch1][C][F][Branch1][C][F][C][C][Br][C][=C][Ring1][N]",
"[O]",
"[K+1]"
],
"smiles": [
"CC([O-])=S",
"CN(C)C=O",
"Fc1ccc(C(F)(F)CCBr)cc1",
"O",
"[K+]"
]
} | CC(=O)SCCC(F)(F)c1ccc(F)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "CC(=O)SCCC(F)(F)c1ccc(F)cc1",
"role": "assistant"
}
] |
61 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O]",
"[Cl][C][Cl]",
"[O]",
"[O][=C][Branch1][C][O-1][O-1]",
"[O][B][Branch1][C][O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]",
"[K+1]"
],
"smiles": [
"C1COCCO1",
"COc1ccc(C(=O)Nc2ccc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)cc1",
"ClCCl",
"O",
"O=C([O-])[O-]",
"OB(O)c1cccc2cnccc12",
"[K+]"
]
} | COc1ccc(C(=O)Nc2ccc3cc(-c4cccc5cnccc45)ccc3c2)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you tell me the potential product of a chemical reaction that uses <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents?",
"role": "user"
},
{
"content": "COc1ccc(C(=O)Nc2ccc3cc(-c4cccc5cnccc45)ccc3c2)cc1",
"role": "assistant"
}
] |
62 | {
"selfies": [
"[Br][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]",
"[C][C][C][O][O][C][Ring1][=Branch1]",
"[O][B][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]",
"[F-1]",
"[K+1]"
],
"smiles": [
"Brc1ccc2c(c1)OCO2",
"C1CCOOC1",
"OB(O)c1ccc(Cl)cc1",
"[F-]",
"[K+]"
]
} | O=Cc1ccc(-c2ccc3c(c2)OCO3)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Given the above reactants and reagents, what could be a probable product of their reaction?",
"role": "user"
},
{
"content": "O=Cc1ccc(-c2ccc3c(c2)OCO3)cc1",
"role": "assistant"
}
] |
63 | {
"selfies": [
"[C][=C][NH1][C][=N][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][Cl]",
"[C][N][Branch1][C][C][C][=O]",
"[O]",
"[O][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]"
],
"smiles": [
"c1c[nH]cn1",
"CC(C)(C)[Si](C)(C)Cl",
"CN(C)C=O",
"O",
"OCCc1cccc(Br)c1"
]
} | CC(C)(C)[Si](C)(C)OCCc1cccc(Br)c1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you tell me the potential product of a chemical reaction that uses <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents?",
"role": "user"
},
{
"content": "CC(C)(C)[Si](C)(C)OCCc1cccc(Br)c1",
"role": "assistant"
}
] |
64 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][O][C][=C][C][=C][Branch1][S][N][N][=N][N][=C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C][C][O][C][C][O][Ring1][Branch1]",
"[Cl]",
"[O]",
"[O][=C][Branch1][C][O-1][O]",
"[Cl-1]",
"[Na+1]"
],
"smiles": [
"C1CCOC1",
"COc1ccc(-n2nnnc2S(C)(=O)=O)cc1C1OCCO1",
"Cl",
"O",
"O=C([O-])O",
"[Cl-]",
"[Na+]"
]
} | COc1ccc(-n2nnnc2S(C)(=O)=O)cc1C=O | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict a possible product from the listed reactants and reagents. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "COc1ccc(-n2nnnc2S(C)(=O)=O)cc1C=O",
"role": "assistant"
}
] |
65 | {
"selfies": [
"[Br]",
"[Cl][C][C][Cl]",
"[F][C][Branch1][C][F][C][C][N][C][Ring1][=Branch1]",
"[O][=C][Branch2][Ring2][P][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]"
],
"smiles": [
"Br",
"ClCCCl",
"FC1(F)CCNC1",
"O=C(NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)Oc1ccc([N+](=O)[O-])cc1"
]
} | O=C(NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCC(F)(F)C1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Given the above reactants and reagents, what could be a probable product of their reaction?",
"role": "user"
},
{
"content": "O=C(NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCC(F)(F)C1",
"role": "assistant"
}
] |
66 | {
"selfies": [
"[C][C][O][C][C]",
"[F][C][=C][C][=C][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N]",
"[O][=C][Branch1][C][O][C][=C][C][=C][C][NH1][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][NH1][Ring1][=N]"
],
"smiles": [
"CCOCC",
"Fc1ccc(CC2CCNCC2)cc1",
"O=C(O)c1cc2cc3[nH]c(=O)oc3cc2[nH]1"
]
} | O=C(c1cc2cc3[nH]c(=O)oc3cc2[nH]1)N1CCC(Cc2ccc(F)cc2)CC1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Propose a potential product given these reactants and reagents. <molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "O=C(c1cc2cc3[nH]c(=O)oc3cc2[nH]1)N1CCC(Cc2ccc(F)cc2)CC1",
"role": "assistant"
}
] |
67 | {
"selfies": [
"[C][C][Branch1][C][N][=C][C][#N]",
"[C][C][Branch1][C][C][O]",
"[C][C][C][=Branch1][C][=O][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1]",
"[C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=O]"
],
"smiles": [
"CC(N)=CC#N",
"CC(C)O",
"CCC(=O)Cc1nc(C)cs1",
"COc1cc(C#N)ccc1C=O"
]
} | CCC1=C(c2nc(C)cs2)C(c2ccc(C#N)cc2OC)C(C#N)=C(C)N1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Consider that for a chemical reaction, if <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> is/are the reactants and reagents, what can be the product?",
"role": "user"
},
{
"content": "CCC1=C(c2nc(C)cs2)C(c2ccc(C#N)cc2OC)C(C#N)=C(C)N1",
"role": "assistant"
}
] |
68 | {
"selfies": [
"[C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][NH1][C][Ring1][Branch2][=C][Ring1][O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C]",
"[C][C][C][N][C][C][O][Ring1][=Branch1]",
"[C][C][O]",
"[C][C][O][C][Branch1][C][C][=O]"
],
"smiles": [
"Cc1nn2c(=O)cc(Cl)[nH]c2c1Cc1cccc(C(F)(F)F)c1C",
"CC1CNCCO1",
"CCO",
"CCOC(C)=O"
]
} | Cc1nn2c(O)cc(N3CCOC(C)C3)nc2c1Cc1cccc(C(F)(F)F)c1C | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you tell me the potential product of a chemical reaction that uses <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents?",
"role": "user"
},
{
"content": "Cc1nn2c(O)cc(N3CCOC(C)C3)nc2c1Cc1cccc(C(F)(F)F)c1C",
"role": "assistant"
}
] |
69 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N][=N][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C]",
"[C][C][Branch1][C][C][Branch1][C][C][O][Cl]",
"[N][S][Branch1][C][N][=Branch1][C][=O][=O]",
"[H-1]"
],
"smiles": [
"CC(C)(C)CC(C)(C)N=NC(C)(C)C",
"CC(C)(C)CC(C)(C)NS(=O)(=O)NC(C)(C)C",
"CC(C)(C)OCl",
"NS(N)(=O)=O",
"[H-]"
]
} | CC(C)(C)NS(=O)(=O)NC12CC3CC(CC(C3)C1)C2 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given reactants and reagents: <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>, what product could potentially be produced?",
"role": "user"
},
{
"content": "CC(C)(C)NS(=O)(=O)NC12CC3CC(CC(C3)C1)C2",
"role": "assistant"
}
] |
70 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[N][#C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]",
"[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]"
],
"smiles": [
"C1CCOC1",
"CC(=O)CC(=O)C(C)OCc1ccccc1",
"N#Cc1ccc(C=O)cc1",
"NC(=O)Nc1cccc(C(F)(F)F)c1"
]
} | CC1=C(C(=O)C(C)OCc2ccccc2)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict the product of a chemical reaction with <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents.",
"role": "user"
},
{
"content": "CC1=C(C(=O)C(C)OCc2ccccc2)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1",
"role": "assistant"
}
] |
71 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][Branch1][C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][=O]",
"[N]"
],
"smiles": [
"CC(=O)OC1C(n2cnc3c(N)ncnc32)OC(C)(COC(=O)c2ccccc2)C1OC(C)=O",
"N"
]
} | CC1(CO)OC(n2cnc3c(N)ncnc32)C(O)C1O | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "A chemical reaction has started with the substance(s) <molecule_2d>.<molecule_2d> as the reactants and reagents, what could be a probable product?",
"role": "user"
},
{
"content": "CC1(CO)OC(n2cnc3c(N)ncnc32)C(O)C1O",
"role": "assistant"
}
] |
72 | {
"selfies": [
"[C][=C][C][=N][C][=C][Ring1][=Branch1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][=N][O]",
"[C][N][Branch1][C][C][C][=O]",
"[Cl][C][Cl]",
"[O][=C][Branch1][C][Cl][C][=Branch1][C][=O][Cl]"
],
"smiles": [
"c1ccncc1",
"Cc1ccccc1CC(=O)O",
"CCN(C(C)C)C(C)C",
"CCOC(=O)C(N)=NO",
"CN(C)C=O",
"ClCCl",
"O=C(Cl)C(=O)Cl"
]
} | CCOC(=O)c1noc(Cc2ccccc2C)n1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Consider that for a chemical reaction, if <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> is/are the reactants and reagents, what can be the product?",
"role": "user"
},
{
"content": "CCOC(=O)c1noc(Cc2ccccc2C)n1",
"role": "assistant"
}
] |
73 | {
"selfies": [
"[F][C][C][C][C][C][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][Ring1][=C][=S]",
"[N]"
],
"smiles": [
"FC12CCCC1c1cc(Br)ccc1NC2=S",
"N"
]
} | NC1=Nc2ccc(Br)cc2C2CCCC12F | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict the product of a chemical reaction with <molecule_2d>.<molecule_2d> as the reactants and reagents.",
"role": "user"
},
{
"content": "NC1=Nc2ccc(Br)cc2C2CCCC12F",
"role": "assistant"
}
] |
74 | {
"selfies": [
"[C][C][C][Branch1][C][Br][C][C]",
"[C][S][C][C][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][Branch1][=O]",
"[O]",
"[H-1]",
"[Na+1]"
],
"smiles": [
"CCC(Br)CC",
"CSCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)NC1=O",
"O",
"[H-]",
"[Na+]"
]
} | CCC(CC)N1C(=O)C(C)(CSC)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given reactants and reagents: <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>, what product could potentially be produced?",
"role": "user"
},
{
"content": "CCC(CC)N1C(=O)C(C)(CSC)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1",
"role": "assistant"
}
] |
75 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]",
"[C][C][Branch1][C][C][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1]",
"[Cl]",
"[Cl][C][C][Cl]",
"[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][N][=C][Branch1][Ring1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1]",
"[Na+1]"
],
"smiles": [
"CC(=O)O",
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"CC(C)C1CCC(N)CC1",
"Cl",
"ClCCCl",
"NC(=O)c1ccc(Oc2cnc(C=O)c3ccccc23)nc1",
"[Na+]"
]
} | CC(C)C1CCC(NCc2ncc(Oc3ccc(C(N)=O)cn3)c3ccccc23)CC1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "CC(C)C1CCC(NCc2ncc(Oc3ccc(C(N)=O)cn3)c3ccccc23)CC1",
"role": "assistant"
}
] |
76 | {
"selfies": [
"[C][O][C][=C][C][=C][Branch1][=N][C][C][C][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring1][=C]",
"[Cl][C][Cl]",
"[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][I]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]"
],
"smiles": [
"COc1ccc(CC2COCC(=O)N2)cc1",
"ClCCl",
"O=C1CCC(=O)N1I",
"O=S(=O)(O)C(F)(F)F"
]
} | COc1ccc(CC2COCC(=O)N2)cc1I | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Consider that for a chemical reaction, if <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> is/are the reactants and reagents, what can be the product?",
"role": "user"
},
{
"content": "COc1ccc(CC2COCC(=O)N2)cc1I",
"role": "assistant"
}
] |
77 | {
"selfies": [
"[C][C][C][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C][C][I]",
"[Cl-1]",
"[H-1]",
"[Na+1]"
],
"smiles": [
"CCCCCC",
"CN(C)C=O",
"COC(=O)Cc1cc(Cl)cn1CCI",
"[Cl-]",
"[H-]",
"[Na+]"
]
} | COC(=O)C1CCn2cc(Cl)cc21 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Based on the reactants and reagents given above, suggest a possible product.",
"role": "user"
},
{
"content": "COC(=O)C1CCn2cc(Cl)cc21",
"role": "assistant"
}
] |
78 | {
"selfies": [
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1]",
"[C][C][O][C][C]",
"[C][I]",
"[Li][C][C][C][C]"
],
"smiles": [
"CC(C)(C)OC(=O)Nc1ccc(Cl)nc1",
"CCOCC",
"CI",
"[Li]CCCC"
]
} | Cc1cc(Cl)ncc1NC(=O)OC(C)(C)C | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Based on the reactants and reagents given above, suggest a possible product.",
"role": "user"
},
{
"content": "Cc1cc(Cl)ncc1NC(=O)OC(C)(C)C",
"role": "assistant"
}
] |
79 | {
"selfies": [
"[Br]",
"[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][P][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][=Branch2][O][C]",
"[Na+1]",
"[OH1-1]"
],
"smiles": [
"Br",
"COc1ccc(-c2cc(=Nc3c(C)cc(C)cc3C)n(C)c(=O)n2C)cc1OC",
"[Na+]",
"[OH-]"
]
} | Cc1cc(C)c(N=c2cc(-c3ccc(O)c(O)c3)n(C)c(=O)n2C)c(C)c1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Based on the reactants and reagents given above, suggest a possible product.",
"role": "user"
},
{
"content": "Cc1cc(C)c(N=c2cc(-c3ccc(O)c(O)c3)n(C)c(=O)n2C)c(C)c1",
"role": "assistant"
}
] |
80 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S]",
"[O]",
"[Al+3]",
"[H-1]",
"[Li+1]",
"[Na+1]",
"[OH1-1]"
],
"smiles": [
"C1CCOC1",
"CC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1",
"O",
"[Al+3]",
"[H-]",
"[Li+]",
"[Na+]",
"[OH-]"
]
} | CC(C)(C)OC(=O)NC1(CO)CCN(C(=O)OC(C)(C)C)CC1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following reactants and reagents, please provide a possible product. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CC(C)(C)OC(=O)NC1(CO)CCN(C(=O)OC(C)(C)C)CC1",
"role": "assistant"
}
] |
81 | {
"selfies": [
"[C][C][O]",
"[N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]",
"[O][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]",
"[BH4-1]",
"[Na+1]"
],
"smiles": [
"CCO",
"NS(=O)(=O)N1CCC(c2ccccc2)CC1",
"O=Cc1csc2ccccc12",
"[BH4-]",
"[Na+]"
]
} | O=S(=O)(NCc1csc2ccccc12)N1CCC(c2ccccc2)CC1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict a possible product from the listed reactants and reagents. <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "O=S(=O)(NCc1csc2ccccc12)N1CCC(c2ccccc2)CC1",
"role": "assistant"
}
] |
82 | {
"selfies": [
"[C][C][O]",
"[C][S][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][#C]",
"[Ni]"
],
"smiles": [
"CCO",
"CSc1ncc(CO)c(-c2ccc(F)cc2)n1",
"[Ni]"
]
} | OCc1cncnc1-c1ccc(F)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Consider that for a chemical reaction, if <molecule_2d>.<molecule_2d>.<molecule_2d> is/are the reactants and reagents, what can be the product?",
"role": "user"
},
{
"content": "OCc1cncnc1-c1ccc(F)cc1",
"role": "assistant"
}
] |
83 | {
"selfies": [
"[C][C][=C][Branch1][C][Br][C][=C][C][=N][O][N+1][Branch1][C][O-1][=C][Ring1][O][Ring1][=Branch1]",
"[C][C][O]",
"[C][C][O][P][Branch1][Ring2][O][C][C][O][C][C]"
],
"smiles": [
"Cc1c(Br)ccc2no[n+]([O-])c12",
"CCO",
"CCOP(OCC)OCC"
]
} | Cc1c(Br)ccc2nonc12 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Based on the given reactants and reagents: <molecule_2d>.<molecule_2d>.<molecule_2d>, what product could potentially be produced?",
"role": "user"
},
{
"content": "Cc1c(Br)ccc2nonc12",
"role": "assistant"
}
] |
84 | {
"selfies": [
"[C][C][Branch1][C][C][C][C][Br]",
"[O][C][C][C][C][C][C][C][C][C][Br]"
],
"smiles": [
"CC(C)CCBr",
"OCCCCCCCCCBr"
]
} | CC(C)CCCCCCCCCCCO | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you tell me the potential product of a chemical reaction that uses <molecule_2d>.<molecule_2d> as the reactants and reagents?",
"role": "user"
},
{
"content": "CC(C)CCCCCCCCCCCO",
"role": "assistant"
}
] |
85 | {
"selfies": [
"[C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[Pd]"
],
"smiles": [
"C=C(C)c1ccc(C)cc1[N+](=O)[O-]",
"CCOC(C)=O",
"[Pd]"
]
} | Cc1ccc(C(C)C)c(N)c1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d> Given the above reactants and reagents, what could be a probable product of their reaction?",
"role": "user"
},
{
"content": "Cc1ccc(C(C)C)c(N)c1",
"role": "assistant"
}
] |
86 | {
"selfies": [
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O]",
"[O]",
"[O][=C][Branch1][C][O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]",
"[Al+3]",
"[H-1]",
"[Li+1]"
],
"smiles": [
"C1CCOC1",
"CCOC(C)=O",
"CO",
"O",
"O=C(O)c1ccc2[nH]cnc2c1",
"[Al+3]",
"[H-]",
"[Li+]"
]
} | OCc1ccc2[nH]cnc2c1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Based on the reactants and reagents given above, suggest a possible product.",
"role": "user"
},
{
"content": "OCc1ccc2[nH]cnc2c1",
"role": "assistant"
}
] |
87 | {
"selfies": [
"[C][=C][S][S][C][Ring1][Branch1]",
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][Ring2][C][C][Cl][S][C][C][C][S][C][S][Ring1][Branch1]",
"[O][=C][Branch1][C][Cl][C][C][Cl]",
"[O][=C][Branch1][C][O-1][O]",
"[Na+1]"
],
"smiles": [
"C1=CSSC1",
"Cc1ccccc1",
"O=C(CCCl)SCC1CSCS1",
"O=C(Cl)CCCl",
"O=C([O-])O",
"[Na+]"
]
} | C1COC(C2OCCO2)O1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Based on the reactants and reagents given above, suggest a possible product.",
"role": "user"
},
{
"content": "C1COC(C2OCCO2)O1",
"role": "assistant"
}
] |
88 | {
"selfies": [
"[C][N][C][C][N][C][C][Ring1][=Branch1]",
"[O][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]"
],
"smiles": [
"CN1CCNCC1",
"O=Cc1ccc(C(=O)O)cc1"
]
} | CN1CCN(C(=O)c2ccc(C=O)cc2)CC1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "CN1CCN(C(=O)c2ccc(C=O)cc2)CC1",
"role": "assistant"
}
] |
89 | {
"selfies": [
"[C][C][O][C][Branch1][C][C][=O]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][I]",
"[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2]",
"[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[O][=C][Branch1][C][O-1][O-1]",
"[Cu]",
"[K+1]"
],
"smiles": [
"CCOC(C)=O",
"COC(=O)c1ccc(Cl)cc1I",
"COC(=O)c1ccc(N)c(N)c1",
"Clc1ccccc1",
"O=C([O-])[O-]",
"[Cu]",
"[K+]"
]
} | COC(=O)c1ccc(Nc2cc(Cl)ccc2C(=O)OC)c(N)c1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Please provide a feasible product that could be formed using these reactants and reagents: <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> .",
"role": "user"
},
{
"content": "COC(=O)c1ccc(Nc2cc(Cl)ccc2C(=O)OC)c(N)c1",
"role": "assistant"
}
] |
90 | {
"selfies": [
"[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]",
"[C][C][C][O][C][Ring1][Branch1]",
"[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][C]",
"[C][O][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][O][C][C][C][=C][C][=C][C][Branch1][Ring2][C][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S]",
"[N-1][=N+1][=N][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"C1CCOC1",
"CC(C)OC(=O)N=NC(=O)OC(C)C",
"COC(=O)C1(NC(=O)c2ccc(OC)c(OCCc3cccc(CCO)c3)c2)Cc2ccccc2C1",
"[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
]
} | COC(=O)C1(NC(=O)c2ccc(OC)c(OCCc3cccc(CCN=[N+]=[N-])c3)c2)Cc2ccccc2C1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Given the above reactants and reagents, what could be a probable product of their reaction?",
"role": "user"
},
{
"content": "COC(=O)C1(NC(=O)c2ccc(OC)c(OCCc3cccc(CCN=[N+]=[N-])c3)c2)Cc2ccccc2C1",
"role": "assistant"
}
] |
91 | {
"selfies": [
"[N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=N]",
"[O][=S][=Branch1][C][=O][Branch1][C][O][O]"
],
"smiles": [
"Nc1ccc(-c2ccc(N)cc2)cc1",
"O=S(=O)(O)O"
]
} | Nc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1-2 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Please provide a feasible product that could be formed using these reactants and reagents: <molecule_2d>.<molecule_2d> .",
"role": "user"
},
{
"content": "Nc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1-2",
"role": "assistant"
}
] |
92 | {
"selfies": [
"[C][C][=Branch1][C][=O][O]",
"[C][C][=Branch1][C][=O][O][BH1-1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]",
"[C][O]",
"[C][O][C][Branch1][Ring1][C][N][O][C]",
"[O][=C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O]",
"[Na+1]"
],
"smiles": [
"CC(=O)O",
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"CO",
"COC(CN)OC",
"O=Cc1ccc(-n2ccnc2)cc1",
"[Na+]"
]
} | COC(CNCc1ccc(-n2ccnc2)cc1)OC | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Given the above reactants and reagents, what could be a probable product of their reaction?",
"role": "user"
},
{
"content": "COC(CNCc1ccc(-n2ccnc2)cc1)OC",
"role": "assistant"
}
] |
93 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][I][C][=C][Ring1][Branch2][NH1][Ring1][=N]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][NH1][Ring1][=N]",
"[Na+1]",
"[OH1-1]"
],
"smiles": [
"CCOC(=O)c1cc(=O)c2c(C)cc(I)cc2[nH]1",
"CCOC(=O)c1cc(=O)c2c(I)cc(C)cc2[nH]1",
"[Na+]",
"[OH-]"
]
} | Cc1cc(I)c2c(=O)cc(C(=O)O)[nH]c2c1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Can you tell me the potential product of a chemical reaction that uses <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents?",
"role": "user"
},
{
"content": "Cc1cc(I)c2c(=O)cc(C(=O)O)[nH]c2c1",
"role": "assistant"
}
] |
94 | {
"selfies": [
"[C][C][O][C][C][O][Ring1][=Branch1]",
"[C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring1][S]",
"[Cl]"
],
"smiles": [
"C1COCCO1",
"CCOC(=O)c1cc(=O)c(O)c(-c2ccc(OC)cc2)o1",
"Cl"
]
} | COc1ccc(-c2oc(C(=O)O)cc(=O)c2O)cc1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Predict the product of a chemical reaction with <molecule_2d>.<molecule_2d>.<molecule_2d> as the reactants and reagents.",
"role": "user"
},
{
"content": "COc1ccc(-c2oc(C(=O)O)cc(=O)c2O)cc1",
"role": "assistant"
}
] |
95 | {
"selfies": [
"[C][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][Ring1][#C][C][C][Ring2][Ring1][Branch1]",
"[C][N][Branch1][C][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][=N]"
],
"smiles": [
"CC(=O)OC1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1",
"CN(C)C1CCN(c2ccc(Br)cc2)CC1"
]
} | CN(C)C1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Given the following reactants and reagents, please provide a possible product. <molecule_2d>.<molecule_2d>",
"role": "user"
},
{
"content": "CN(C)C1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1",
"role": "assistant"
}
] |
96 | {
"selfies": [
"[C][C][O][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch1]",
"[C][O][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1]"
],
"smiles": [
"CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4N)cc3)cc2)CC1",
"COc1cccc(Br)n1"
]
} | CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(OC)n4)cc3)cc2)CC1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d> Based on the reactants and reagents given above, suggest a possible product.",
"role": "user"
},
{
"content": "CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(OC)n4)cc3)cc2)CC1",
"role": "assistant"
}
] |
97 | {
"selfies": [
"[C][C][=Branch1][C][=O][O-1]",
"[C][C][C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][I][=C][Ring1][N][O][Ring1][#C]",
"[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]",
"[C][N][Branch1][C][C][C][=O]",
"[O]",
"[O][=C][O-1]",
"[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][C][C][Ring2][Ring1][Ring1][C][=C][C][O][Ring1][Branch1]",
"[Cl-1]",
"[K+1]",
"[Li+1]",
"[Pd+2]"
],
"smiles": [
"CC(=O)[O-]",
"CC1Cc2cc(OC(F)(F)F)cc(I)c2O1",
"CCCC[N+](CCCC)(CCCC)CCCC",
"CN(C)C=O",
"O",
"O=C[O-]",
"O=S(=O)(c1ccccc1)C1CC2(c3ccccc3)N(Cc3ccccc3)C1CCC21C=CCO1",
"[Cl-]",
"[K+]",
"[Li+]",
"[Pd+2]"
]
} | CC1Cc2cc(OC(F)(F)F)cc(C3COC4(CCC5C(S(=O)(=O)c6ccccc6)CC4(c4ccccc4)N5Cc4ccccc4)C3)c2O1 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Considering the given starting materials, what might be the resulting product in a chemical reaction?",
"role": "user"
},
{
"content": "CC1Cc2cc(OC(F)(F)F)cc(C3COC4(CCC5C(S(=O)(=O)c6ccccc6)CC4(c4ccccc4)N5Cc4ccccc4)C3)c2O1",
"role": "assistant"
}
] |
98 | {
"selfies": [
"[Cl]",
"[N][O]",
"[O]",
"[O][=C][Branch1][C][O][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N]",
"[O][=S][Branch1][C][Cl][Cl]",
"[Na+1]",
"[OH1-1]"
],
"smiles": [
"Cl",
"NO",
"O",
"O=C(O)CCOc1cccc(-c2ccccc2)c1",
"O=S(Cl)Cl",
"[Na+]",
"[OH-]"
]
} | O=C(CCOc1cccc(-c2ccccc2)c1)NO | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "Please provide a feasible product that could be formed using these reactants and reagents: <molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> .",
"role": "user"
},
{
"content": "O=C(CCOc1cccc(-c2ccccc2)c1)NO",
"role": "assistant"
}
] |
99 | {
"selfies": [
"[C][C][=C][C][=C][C][=C][Ring1][=Branch1]",
"[C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]",
"[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][C][C][C][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][#Branch2]",
"[Cl]",
"[Cl][C][Cl]",
"[O][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]"
],
"smiles": [
"Cc1ccccc1",
"CCN(C(C)C)C(C)C",
"Cn1c(=O)ccc2cc(OCCCCCNCCc3cccnc3)ccc21",
"Cl",
"ClCCl",
"O=C=Nc1ccccc1"
]
} | Cn1c(=O)ccc2cc(OCCCCCN(CCc3cccnc3)C(=O)Nc3ccccc3)ccc21 | [
{
"content": "You are a chemist. Now you are given a reaction equation. Please predict the product of the reaction.\nThe reaction equation has the following format:\n```\nreactant1.reactant2. ... .reactantN>>product\n```\nYour task is to predict the structure representation of the product molecule. We provide the SMILES of the reactants.",
"role": "system"
},
{
"content": "<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d>.<molecule_2d> Based on the reactants and reagents given above, suggest a possible product.",
"role": "user"
},
{
"content": "Cn1c(=O)ccc2cc(OCCCCCN(CCc3cccnc3)C(=O)Nc3ccccc3)ccc21",
"role": "assistant"
}
] |
End of preview. Expand
in Dataset Viewer.
Forward Reaction Prediction Dataset (derived from SMolInstruct)
- molecule representation format: 1D SMILES
- will further encode into 2D graph features
- We filtered out overlapping samples from original train-split (test-set: MolInstruct-Forward Reaction Prediction)
For Detail, refer to PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes: https://arxiv.org/pdf/2406.13193
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Size of downloaded dataset files:
151 MB
Size of the auto-converted Parquet files:
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Number of rows:
876,709