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CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][/C][=C][\\C][C@H1][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][=C][/C][=C][\\C][/C][=C][\\C][C][C][C][C][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,10Z,13E,14E,19Z)-docosapentaenoic acid carrying two hydroxy substituents at the 16 and 17-S positions. It is an intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a conjugate acid of a 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoate.",
"style": "rule"
}
|
{
"description": "The molecule is a dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,10Z,13E,14E,19Z)-docosapentaenoic acid carrying two hydroxy substituents at the 16 and 17-S positions. It is an intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a conjugate acid of a 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoate.",
"index": 1,
"smiles": "CCC=CCC(O)C(O)C=CC=CC=CCC=CCCCCCC(=O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][Ring2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][=Branch1][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#22. It derives from an oscr#22. It is a conjugate acid of an oscr#22-CoA(4-).",
"style": "rule"
}
|
{
"description": "The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#22. It derives from an oscr#22. It is a conjugate acid of an oscr#22-CoA(4-).",
"index": 2,
"smiles": "CC1OC(OCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2OP(=O)(O)O)C(O)CC1O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][C][Branch2][Ring2][=Branch1][O][C][O][C@H1][Branch2][Ring1][C][C][O][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring2][Branch1][Ring1][=Branch1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-glucosyl residue at position 3 via a glycosidic linkage. It is a disaccharide derivative, a glycosyloxyflavone and a xylosylglucoside. It derives from a flavonol.",
"style": "rule"
}
|
{
"description": "The molecule is a glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-glucosyl residue at position 3 via a glycosidic linkage. It is a disaccharide derivative, a glycosyloxyflavone and a xylosylglucoside. It derives from a flavonol.",
"index": 3,
"smiles": "O=c1c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c(-c2ccccc2)oc2ccccc12",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][Branch2][Branch1][#C][C][=C][C][Branch2][Branch1][Ring2][C][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring2][Ring1][C][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=C][Ring2][Ring2][C][O][C][Ring2][Ring2][#Branch2][=O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a methyl ester, a ring assembly and a dihydroxyanthraquinone.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a methyl ester, a ring assembly and a dihydroxyanthraquinone.",
"index": 4,
"smiles": "COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(ccc(C3(OC(=O)C(C)C)c4cccc(O)c4C(=O)c4c3cc(O)c(C(=O)OC)c4C)c1O)C2=O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][/C][=C][\\C][/C][=C][\\C][C][Branch1][C][O][/C][=C][/C][=C][\\C][C][C][C][=Branch1][C][=O][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a HETE anion that is the conjugate base of 9-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HETE.",
"style": "rule"
}
|
{
"description": "The molecule is a HETE anion that is the conjugate base of 9-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HETE.",
"index": 5,
"smiles": "CCCCCC=CCC=CCC(O)C=CC=CCCCC(=O)[O-]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][Branch1][C][C][C][C][C][C][C][Ring1][Branch1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylbutyl group. It has a role as a metabolite.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylbutyl group. It has a role as a metabolite.",
"index": 6,
"smiles": "CCCC(C)C1CCCC1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][/C][=C][\\C][/C][=C][\\C][/C][=C][\\C][/C][=C][\\C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][O][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a phosphatidylcholine O-44:4 in which the alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (8Z,11Z,14Z,17Z)-icosatetraenoyl respectively. It is a phosphatidylcholine O-44:4 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a phosphatidylcholine O-44:4 in which the alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (8Z,11Z,14Z,17Z)-icosatetraenoyl respectively. It is a phosphatidylcholine O-44:4 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.",
"index": 7,
"smiles": "CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][O][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][=Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][O][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a flavone.",
"style": "rule"
}
|
{
"description": "The molecule is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a flavone.",
"index": 8,
"smiles": "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of ditrans,polycis-dodecaprenyl phosphate. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate.",
"style": "rule"
}
|
{
"description": "The molecule is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of ditrans,polycis-dodecaprenyl phosphate. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate.",
"index": 9,
"smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])[O-]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][Branch1][C][O-1][C][C][S][S][C][Ring1][Branch1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a monocarboxylic acid anion and a member of dithiolanes. It is a conjugate base of an asparagusic acid. It derives from a hydride of a 1,2-dithiolane.",
"style": "rule"
}
|
{
"description": "The molecule is a monocarboxylic acid anion and a member of dithiolanes. It is a conjugate base of an asparagusic acid. It derives from a hydride of a 1,2-dithiolane.",
"index": 10,
"smiles": "O=C([O-])C1CSSC1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][=C][O][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][=C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group. A fungicide used as a seed treatment to control Fusarium spp. in cereals. It has a role as an antifungal agrochemical. It is a member of benzimidazoles, a member of furans and a benzimidazole fungicide.",
"style": "rule"
}
|
{
"description": "The molecule is a ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group. A fungicide used as a seed treatment to control Fusarium spp. in cereals. It has a role as an antifungal agrochemical. It is a member of benzimidazoles, a member of furans and a benzimidazole fungicide.",
"index": 11,
"smiles": "c1coc(-c2nc3ccccc3[nH]2)c1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C@@][Branch1][C][O][C@@H1][C@H1][Branch1][=N][C][N][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][Ring2][O-1][N][Ring1][Branch2][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin B(1-).",
"style": "rule"
}
|
{
"description": "The molecule is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin B(1-).",
"index": 12,
"smiles": "CC1=C([O-])C(=O)C2=C(COC(N)=O)C3(O)C4C(CN3C2=C1[O-])N4C",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C][Branch1][C][C][=O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Ring1][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-mannopyranosyl and 2-acetamido-beta-D-glucopyranosyl residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc and a beta-D-GlcpNAc-(1->4)-beta-D-Manp.",
"style": "rule"
}
|
{
"description": "The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-mannopyranosyl and 2-acetamido-beta-D-glucopyranosyl residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc and a beta-D-GlcpNAc-(1->4)-beta-D-Manp.",
"index": 13,
"smiles": "CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2O)C1O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Ring1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of Combretum griffithii, it exhibits anticancer activity. It has a role as a metabolite, an antimycobacterial drug, an antineoplastic agent and a plant metabolite.",
"style": "rule"
}
|
{
"description": "The molecule is a monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of Combretum griffithii, it exhibits anticancer activity. It has a role as a metabolite, an antimycobacterial drug, an antineoplastic agent and a plant metabolite.",
"index": 14,
"smiles": "COc1ccc(CCCc2ccc(O)c(OC)c2)c(O)c1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][C][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring2][Ring1][S]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a beta-D-glucosiduronic acid that is the 7-O-glucuronide of (2R)-eriodictyol. Isolated from the flowers of Chrysanthemum indicum, it exhibits inhibitory activity for rat lens aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucosiduronic acid and a 3'-hydroxyflavonoid.",
"style": "rule"
}
|
{
"description": "The molecule is a beta-D-glucosiduronic acid that is the 7-O-glucuronide of (2R)-eriodictyol. Isolated from the flowers of Chrysanthemum indicum, it exhibits inhibitory activity for rat lens aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucosiduronic acid and a 3'-hydroxyflavonoid.",
"index": 15,
"smiles": "O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc(O)c21",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.",
"style": "rule"
}
|
{
"description": "The molecule is a polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.",
"index": 16,
"smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][C@H1][C@@H1][O][C][C@H1][Branch1][=Branch1][O][C@H1][Ring1][#Branch1][O][C@H1][Ring1][Branch2][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of alpha-L-galactopyranose. It has a role as a marine metabolite. It is an anhydrohexose and a bridged compound. It derives from an alpha-L-galactose.",
"style": "rule"
}
|
{
"description": "The molecule is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of alpha-L-galactopyranose. It has a role as a marine metabolite. It is an anhydrohexose and a bridged compound. It derives from an alpha-L-galactose.",
"index": 17,
"smiles": "OC1OC2COC(C1O)C2O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][P][=Branch1][C][=O][Branch1][C][O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a tertiary amino compound that consists of iminodiacetic acid bearing an N-phosphonomethyl substituent. It is a glycine derivative, an amino dicarboxylic acid, a member of phosphonic acids and a tertiary amino compound.",
"style": "rule"
}
|
{
"description": "The molecule is a tertiary amino compound that consists of iminodiacetic acid bearing an N-phosphonomethyl substituent. It is a glycine derivative, an amino dicarboxylic acid, a member of phosphonic acids and a tertiary amino compound.",
"index": 18,
"smiles": "O=C(O)CN(CC(=O)O)CP(=O)(O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][=C][C][C][C][C][Ring1][=Branch1][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-).",
"style": "rule"
}
|
{
"description": "The molecule is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-).",
"index": 19,
"smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Ring1][=Branch1][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\\C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol, an enoate ester and a germacranolide.",
"style": "rule"
}
|
{
"description": "The molecule is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol, an enoate ester and a germacranolide.",
"index": 20,
"smiles": "C=C1C(=O)OC2C1C(OC(=O)C(C)C)C(=O)C(C)CC(O)CC(C)(O)C2OC(=O)C(C)=CC",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch2][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1].[H+1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an organic cation obtained by protonation of cariprazine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cariprazine.",
"style": "rule"
}
|
{
"description": "The molecule is an organic cation obtained by protonation of cariprazine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cariprazine.",
"index": 21,
"smiles": "CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.[H+]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxybehenic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxydocosanoyl-CoA(4-).",
"style": "rule"
}
|
{
"description": "The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxybehenic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxydocosanoyl-CoA(4-).",
"index": 22,
"smiles": "CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a glutaryl-CoA(5-).",
"style": "rule"
}
|
{
"description": "The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a glutaryl-CoA(5-).",
"index": 23,
"smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][=C][Branch2][Branch1][Ring2][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@][Ring1][#Branch2][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O][C][Branch1][C][C][Branch1][C][C][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 3 and 25, a methylidene group at position 24 and an oxo group at position 7. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a secondary alcohol and a tertiary alcohol.",
"style": "rule"
}
|
{
"description": "The molecule is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 3 and 25, a methylidene group at position 24 and an oxo group at position 7. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a secondary alcohol and a tertiary alcohol.",
"index": 24,
"smiles": "C=C(CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(C)(C)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,4,6-trimethylbenzoate.",
"style": "rule"
}
|
{
"description": "The molecule is a trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,4,6-trimethylbenzoate.",
"index": 25,
"smiles": "Cc1cc(C)c(C(=O)O)c(C)c1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\\C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-3-oxotetracosenoic acid. It is a 3-oxo-fatty acyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (15Z)-3-oxotetracosenoyl-CoA(4-).",
"style": "rule"
}
|
{
"description": "The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-3-oxotetracosenoic acid. It is a 3-oxo-fatty acyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (15Z)-3-oxotetracosenoyl-CoA(4-).",
"index": 26,
"smiles": "CCCCCCCCC=CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=N][C][Ring2][Ring2][=Branch2][=O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a glycosyloxyflavone that is 3',4',5,7-tetrahydroxy-3-methoxyflavone attached to (6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative and a trihydroxyflavone.",
"style": "rule"
}
|
{
"description": "The molecule is a glycosyloxyflavone that is 3',4',5,7-tetrahydroxy-3-methoxyflavone attached to (6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative and a trihydroxyflavone.",
"index": 27,
"smiles": "COc1c(-c2ccc(O)c(O)c2)oc2cc(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)cc(O)c2c1=O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Ring1][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Branch1][C][O][C][Ring2][Ring1][C][=O][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 5. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, a HIV protease inhibitor and an epidermal growth factor receptor antagonist. It is a bisindole alkaloid, an enol and a member of dihydroxy-1,4-benzoquinones.",
"style": "rule"
}
|
{
"description": "The molecule is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 5. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, a HIV protease inhibitor and an epidermal growth factor receptor antagonist. It is a bisindole alkaloid, an enol and a member of dihydroxy-1,4-benzoquinones.",
"index": 28,
"smiles": "CC(C)=CCc1ccc2[nH]cc(C3=C(O)C(=O)C(c4c[nH]c5ccccc45)=C(O)C3=O)c2c1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][=C][C][C@@H1][Ring1][S][Ring1][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a member of the class of octahydronaphthalenes that is drimenol in which a hydrogen of the allylic methyl group has been replaced by a hydroxy group. It has a role as a quorum sensing inhibitor and a plant metabolite. It is a member of octahydronaphthalenes, a sesquiterpenoid, a homoallylic alcohol and an allylic alcohol. It derives from a drimenol. It derives from a hydride of a drimane.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of octahydronaphthalenes that is drimenol in which a hydrogen of the allylic methyl group has been replaced by a hydroxy group. It has a role as a quorum sensing inhibitor and a plant metabolite. It is a member of octahydronaphthalenes, a sesquiterpenoid, a homoallylic alcohol and an allylic alcohol. It derives from a drimenol. It derives from a hydride of a drimane.",
"index": 29,
"smiles": "CC1(C)CCCC2(C)C(CO)C(CO)=CCC12",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C@][C][C][C@@H1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C][C@H1][Ring1][N][C@@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a 2-hydroxy steroid and a member of catechols. It derives from an estrone.",
"style": "rule"
}
|
{
"description": "The molecule is a 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a 2-hydroxy steroid and a member of catechols. It derives from an estrone.",
"index": 30,
"smiles": "CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2=O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][/C][=C][\\C][/C][=C][\\C][/C][=C][\\C][/C][=C][\\C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is conjugate base of N-arachidonoylglycine. It has a role as a human metabolite. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-arachidonoylglycine.",
"style": "rule"
}
|
{
"description": "The molecule is conjugate base of N-arachidonoylglycine. It has a role as a human metabolite. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-arachidonoylglycine.",
"index": 31,
"smiles": "CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(=O)[O-]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a long-chain fatty acid anion that is the conjugate base of 7-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 7-PAHSA.",
"style": "rule"
}
|
{
"description": "The molecule is a long-chain fatty acid anion that is the conjugate base of 7-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 7-PAHSA.",
"index": 32,
"smiles": "CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(=O)[O-]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][O][/N][=C][Branch2][Ring2][Branch1][\\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][S][C@H1][Ring1][P][Ring1][=C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.",
"style": "rule"
}
|
{
"description": "The molecule is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.",
"index": 33,
"smiles": "CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][Branch1][C][C][Branch2][#Branch1][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch2][Ring2][O][O][C@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@@H1][Ring2][Ring2][Branch1][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5-triphospho-alpha-D-ribosyl substituent at C-2'. It derives from a coenzyme A. It is a conjugate acid of a 2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-).",
"style": "rule"
}
|
{
"description": "The molecule is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5-triphospho-alpha-D-ribosyl substituent at C-2'. It derives from a coenzyme A. It is a conjugate acid of a 2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-).",
"index": 34,
"smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(OC2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)C1O)C(O)C(=O)NCCC(=O)NCCS",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][Branch1][C][S][C][=C][C][=C][C][N][=N][S][C][Ring1][=Branch2][=Ring1][Branch1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a benzothiadiazole that is 1,2,3-benzothiadiazole in which the hydrogen at position 7 is replaced by a sulfanylcarbonyl group. It is used (particularly as its S-methyl thioester) as a fungicide and plant activator. It has a role as a plant activator and an antifungal agrochemical.",
"style": "rule"
}
|
{
"description": "The molecule is a benzothiadiazole that is 1,2,3-benzothiadiazole in which the hydrogen at position 7 is replaced by a sulfanylcarbonyl group. It is used (particularly as its S-methyl thioester) as a fungicide and plant activator. It has a role as a plant activator and an antifungal agrochemical.",
"index": 35,
"smiles": "O=C(S)c1cccc2nnsc12",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a galactotriose that is beta-D-galatopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by alpha-D-galactopyranosyl residues.",
"style": "rule"
}
|
{
"description": "The molecule is a galactotriose that is beta-D-galatopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by alpha-D-galactopyranosyl residues.",
"index": 36,
"smiles": "OCC1OC(OCC2OC(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. It has a role as an antiemetic and a dopaminergic antagonist. It is a member of benzimidazoles and a heteroarylpiperidine.",
"style": "rule"
}
|
{
"description": "The molecule is 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. It has a role as an antiemetic and a dopaminergic antagonist. It is a member of benzimidazoles and a heteroarylpiperidine.",
"index": 37,
"smiles": "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][O][Ring1][#Branch2]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an organic heteropentacyclic compound that is 2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as an Aspergillus metabolite. It is an organic heteropentacyclic compound, a cyclic acetal, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin B(1-).",
"style": "rule"
}
|
{
"description": "The molecule is an organic heteropentacyclic compound that is 2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as an Aspergillus metabolite. It is an organic heteropentacyclic compound, a cyclic acetal, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin B(1-).",
"index": 38,
"smiles": "O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)C2CCOC2O1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][O][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C@][Ring1][=Branch2][Branch1][C][O][C][=C][Ring2][Ring1][Ring2][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an organic heterohexacyclic compound that is cladoniamide B in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.",
"style": "rule"
}
|
{
"description": "The molecule is an organic heterohexacyclic compound that is cladoniamide B in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.",
"index": 39,
"smiles": "COc1c2n(c3ccccc13)C1(O)C(=O)N(C)C(=O)C1(O)c1c-2[nH]c2ccc(Cl)cc12",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule 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@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][/C][=C][\\C][C][C][C][C][C][C][C][C][C][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (6Z)-octadecenoyl respectively. It derives from an oleic acid and a petroselinic acid. It is a conjugate acid of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-).",
"style": "rule"
}
|
{
"description": "The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (6Z)-octadecenoyl respectively. It derives from an oleic acid and a petroselinic acid. It is a conjugate acid of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-).",
"index": 40,
"smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCC=CCCCCCCCCCCC",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [N][C][C][=C][NH1][C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][O][=Ring1][Branch2]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a pyrrolopyrimidine that is 7-deazaguanine bearing an aminomethyl substituent at the 7 position. It is a conjugate base of a 7-ammoniomethyl-7-deazaguanine.",
"style": "rule"
}
|
{
"description": "The molecule is a pyrrolopyrimidine that is 7-deazaguanine bearing an aminomethyl substituent at the 7 position. It is a conjugate base of a 7-ammoniomethyl-7-deazaguanine.",
"index": 41,
"smiles": "NCc1c[nH]c2nc(N)[nH]c(=O)c12",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a lysophosphatidylcholine 24:0 in which the acyl group is specified as tetracosanoyl and is located at position 1. It is a lysophosphatidylcholine 24:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a tetracosanoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a lysophosphatidylcholine 24:0 in which the acyl group is specified as tetracosanoyl and is located at position 1. It is a lysophosphatidylcholine 24:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a tetracosanoic acid.",
"index": 42,
"smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][/C][=C][\\C][/C][=C][\\C][/C][=C][\\C][/C][=C][\\C][/C][=C][\\C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA.",
"style": "rule"
}
|
{
"description": "The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA.",
"index": 43,
"smiles": "CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][Branch1][Ring1][C][O][C][O].[Na+1].[Na+1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an organic sodium salt that is the disodium salt of glycerol 2-phosphate. It contains a glycerol 2-phosphate(2-).",
"style": "rule"
}
|
{
"description": "The molecule is an organic sodium salt that is the disodium salt of glycerol 2-phosphate. It contains a glycerol 2-phosphate(2-).",
"index": 44,
"smiles": "O=P([O-])([O-])OC(CO)CO.[Na+].[Na+]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).",
"style": "rule"
}
|
{
"description": "The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).",
"index": 45,
"smiles": "CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCC",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][N][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][=C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring2][Ring1][Branch2][Branch1][C][F][F]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines. It has a role as a blood substitute. It derives from a 4-methylquinolizidine.",
"style": "rule"
}
|
{
"description": "The molecule is an organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines. It has a role as a blood substitute. It derives from a 4-methylquinolizidine.",
"index": 46,
"smiles": "FC(F)(F)C1(F)N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)F",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivatives. It derives from a sophorose and a gentiobiose.",
"style": "rule"
}
|
{
"description": "The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivatives. It derives from a sophorose and a gentiobiose.",
"index": 47,
"smiles": "OCC1OC(OCC2OC(O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [N][C][Branch1][C][N][=N][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxy group. It has a role as an antineoplastic agent and an antiviral agent. It is a member of guanidines and a one-carbon compound. It derives from a guanidine and a carbamimidoylazanium.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxy group. It has a role as an antineoplastic agent and an antiviral agent. It is a member of guanidines and a one-carbon compound. It derives from a guanidine and a carbamimidoylazanium.",
"index": 48,
"smiles": "NC(N)=NO",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][O][C][=C][Ring1][=Branch2][Ring2][Ring1][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a monohydroxyanthraquinone that is 9,10-anthraquinone substituted by a hydroxy group at position 2 and a hydroxymethyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a primary alcohol and a monohydroxyanthraquinone.",
"style": "rule"
}
|
{
"description": "The molecule is a monohydroxyanthraquinone that is 9,10-anthraquinone substituted by a hydroxy group at position 2 and a hydroxymethyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a primary alcohol and a monohydroxyanthraquinone.",
"index": 49,
"smiles": "O=C1c2ccccc2C(=O)c2cc(CO)c(O)cc21",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][C][=C][C][=C][Branch2][Ring2][P][/C][=C][/C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][P]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a stilbenoid that is the (2R,3S)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2S,3R)-trans-epsilon-viniferin.",
"style": "rule"
}
|
{
"description": "The molecule is a stilbenoid that is the (2R,3S)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2S,3R)-trans-epsilon-viniferin.",
"index": 50,
"smiles": "Oc1ccc(C=Cc2cc(O)cc3c2C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O3)cc1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][C][/C][=C][\\C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][O][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is the conjugate base of methoxymycolic acid type-3 (IX''). A class of mycolic acids characterized by the presence of a proximal cis- cyclopropyl group followed by a cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.",
"style": "rule"
}
|
{
"description": "The molecule is the conjugate base of methoxymycolic acid type-3 (IX''). A class of mycolic acids characterized by the presence of a proximal cis- cyclopropyl group followed by a cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.",
"index": 51,
"smiles": "CCC(C)C(CC=CCC1CC1CC(O)C(CC)C(=O)[O-])OC",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][N+1][Branch1][C][C][Branch1][C][C][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-dehydrocarnityl CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-dehydrocarnityl CoA.",
"style": "rule"
}
|
{
"description": "The molecule is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-dehydrocarnityl CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-dehydrocarnityl CoA.",
"index": 52,
"smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[N+](C)(C)C",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and undecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.",
"style": "rule"
}
|
{
"description": "The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and undecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.",
"index": 53,
"smiles": "CCCCCCCCCCCc1cc(O)cc(=O)o1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is the L-enantiomer of serine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a serine family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and a serine. It is a conjugate base of a L-serinium. It is a conjugate acid of a L-serinate. It is an enantiomer of a D-serine. It is a tautomer of a L-serine zwitterion.",
"style": "rule"
}
|
{
"description": "The molecule is the L-enantiomer of serine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a serine family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and a serine. It is a conjugate base of a L-serinium. It is a conjugate acid of a L-serinate. It is an enantiomer of a D-serine. It is a tautomer of a L-serine zwitterion.",
"index": 54,
"smiles": "NC(CO)C(=O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][/C][=C][\\C][/C][=C][\\C][/C][=C][\\C][/C][=C][\\C][/C][=C][\\C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a hydroxy fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a hydroxy fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid.",
"index": 55,
"smiles": "CCCCCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(O)C(=O)[O-]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.",
"style": "rule"
}
|
{
"description": "The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.",
"index": 56,
"smiles": "CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCC(C)C",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][N][=N][S][C][Ring1][=Branch2][=Ring1][Branch1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a benzothiadiazole that is acibenzolar-S-methyl in which the thioester group has been hydrolysed to the corresponding carboxylic acid group. The active herbicide of the proherbicide acibenzolar-S-methyl. It has a role as an antifungal agrochemical, a plant activator and a fungicide. It is a benzothiadiazole and an aromatic carboxylic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a benzothiadiazole that is acibenzolar-S-methyl in which the thioester group has been hydrolysed to the corresponding carboxylic acid group. The active herbicide of the proherbicide acibenzolar-S-methyl. It has a role as an antifungal agrochemical, a plant activator and a fungicide. It is a benzothiadiazole and an aromatic carboxylic acid.",
"index": 57,
"smiles": "O=C(O)c1cccc2nnsc12",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][=C][Branch1][C][C][C][Branch2][Branch1][O][C][C][NH1][C][Branch2][Ring2][Branch1][C][C][NH1][C][Branch1][P][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][S][C][N][C][Ring2][Ring2][Branch2][=O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a member of the class of bilanes that is a colourless product formed in the intestine by the reduction of bilirubin. It has a role as a human metabolite.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of bilanes that is a colourless product formed in the intestine by the reduction of bilirubin. It has a role as a human metabolite.",
"index": 58,
"smiles": "CCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylpentadecanoic acid. It is a long-chain fatty acyl-CoA, a (2S)-2-methylacyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methylpentadecanoyl-CoA(4-).",
"style": "rule"
}
|
{
"description": "The molecule is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylpentadecanoic acid. It is a long-chain fatty acyl-CoA, a (2S)-2-methylacyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methylpentadecanoyl-CoA(4-).",
"index": 59,
"smiles": "CCCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][C@H1][Branch2][Ring1][=Branch2][C][N][C][C@@H1][Branch1][C][O][C@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O][C@@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration. It is a conjugate base of a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol.",
"style": "rule"
}
|
{
"description": "The molecule is a 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration. It is a conjugate base of a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol.",
"index": 60,
"smiles": "OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl salicylate.",
"style": "rule"
}
|
{
"description": "The molecule is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl salicylate.",
"index": 61,
"smiles": "CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an arabinuronic acid having L-configuration. It is a conjugate acid of a L-arabinuronate. It is an enantiomer of a D-arabinuronic acid.",
"style": "rule"
}
|
{
"description": "The molecule is an arabinuronic acid having L-configuration. It is a conjugate acid of a L-arabinuronate. It is an enantiomer of a D-arabinuronic acid.",
"index": 62,
"smiles": "O=CC(O)C(O)C(O)C(=O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][=C][C][C@@H1][Branch2][=Branch1][#Branch2][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][C@H1][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][C][C@@][Ring2][Ring1][=Branch1][C][C@@][Ring2][Ring1][O][Ring1][Ring1][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C][O][C][Ring2][Ring2][N][=O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a triterpenoid saponin that is (22S,24Z)-3beta-hydroxy-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has a role as a plant metabolite. It is a steroid lactone, a triterpenoid saponin and a pentacyclic triterpenoid.",
"style": "rule"
}
|
{
"description": "The molecule is a triterpenoid saponin that is (22S,24Z)-3beta-hydroxy-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has a role as a plant metabolite. It is a steroid lactone, a triterpenoid saponin and a pentacyclic triterpenoid.",
"index": 63,
"smiles": "CC1=CCC(C(C)C2CCC3(C)C4CCC5C(C)(C(=O)O)C(OC6OC(CO)C(O)C(O)C6O)CCC56CC46CCC23C)OC1=O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][/C][=C][\\C][=C][\\C@H1][Branch1][C][O][C][/C][=C][\\C][/C][=C][\\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It derives from an 11(R)-HETE. It is a tautomer of a 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine zwitterion.",
"style": "rule"
}
|
{
"description": "The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It derives from an 11(R)-HETE. It is a tautomer of a 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine zwitterion.",
"index": 64,
"smiles": "CCCCCC=CC=CC(O)CC=CCC=CCCCC(=O)OC(CO)COP(=O)(O)OCCN",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [NH3+1][C@@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a peptide anion that is the conjugate base of gamma-Glu-Trp, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Trp.",
"style": "rule"
}
|
{
"description": "The molecule is a peptide anion that is the conjugate base of gamma-Glu-Trp, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Trp.",
"index": 65,
"smiles": "[NH3+]C(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][=Branch1][C][=O][N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.",
"style": "rule"
}
|
{
"description": "The molecule is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.",
"index": 66,
"smiles": "CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [N][C][=C][C][=Branch1][=N][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Branch1][C][N][=C][C][Ring1][#C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a quinone imine having amino substituents in the 2- and 5-positions and 4-aminophenyl substituents on both of the imine nitrogens. It is a trimer formed from 1,4-phenylenediamine. It has a role as a mutagen and an allergen. It derives from a 1,4-phenylenediamine.",
"style": "rule"
}
|
{
"description": "The molecule is a quinone imine having amino substituents in the 2- and 5-positions and 4-aminophenyl substituents on both of the imine nitrogens. It is a trimer formed from 1,4-phenylenediamine. It has a role as a mutagen and an allergen. It derives from a 1,4-phenylenediamine.",
"index": 67,
"smiles": "NC1=CC(=Nc2ccc(N)cc2)C(N)=CC1=Nc1ccc(N)cc1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][Branch2][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#26-CoA; major species at pH 7.3. It is a conjugate base of an oscr#26-CoA.",
"style": "rule"
}
|
{
"description": "The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#26-CoA; major species at pH 7.3. It is a conjugate base of an oscr#26-CoA.",
"index": 68,
"smiles": "CC1OC(OCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC2OC(n3cnc4c(N)ncnc43)C(O)C2OP(=O)([O-])[O-])C(O)CC1O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [N][C][=N][C][=C][Branch2][Ring1][=N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][N][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a guanosine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as an Escherichia coli metabolite. It is a guanosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a guanosine 3'-monophosphate(2-).",
"style": "rule"
}
|
{
"description": "The molecule is a guanosine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as an Escherichia coli metabolite. It is a guanosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a guanosine 3'-monophosphate(2-).",
"index": 69,
"smiles": "Nc1nc2c(ncn2C2OC(CO)C(OP(=O)(O)O)C2O)c(=O)[nH]1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [N][C][=N][C][=Branch1][C][=O][N][Branch1][N][C@@H1][C][S][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=C][Ring1][=C][F]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an organofluorine compound that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidone, an organofluorine compound, a monothioacetal and a nucleoside analogue.",
"style": "rule"
}
|
{
"description": "The molecule is an organofluorine compound that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidone, an organofluorine compound, a monothioacetal and a nucleoside analogue.",
"index": 70,
"smiles": "Nc1nc(=O)n(C2CSC(CO)O2)cc1F",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule 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][O][C][Branch2][#Branch1][Branch1][O][C][O][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring2][Ring2][S][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][=Branch1][#C][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose.",
"style": "rule"
}
|
{
"description": "The molecule is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose.",
"index": 71,
"smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2OC(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(OC(=O)CCCCCCCCCCCCCCCCC)C2OC(=O)CCCCCCCCCCCCCCC)C(OS(=O)(=O)[O-])C(O)C1O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][NH1+1][=C][Branch1][C][N][N]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a guanidinium ion that is the conjugate acid of methylguanidine; major species at pH 7.3. It is a conjugate acid of a methylguanidine.",
"style": "rule"
}
|
{
"description": "The molecule is a guanidinium ion that is the conjugate acid of methylguanidine; major species at pH 7.3. It is a conjugate acid of a methylguanidine.",
"index": 72,
"smiles": "C[NH+]=C(N)N",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [N][C][Branch1][C][N][=N][C][C][C][C@H1][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation. It has a role as a human blood serum metabolite and a vasodilator agent. It is a tautomer of a bradykinin(2+).",
"style": "rule"
}
|
{
"description": "The molecule is a linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation. It has a role as a human blood serum metabolite and a vasodilator agent. It is a tautomer of a bradykinin(2+).",
"index": 73,
"smiles": "NC(N)=NCCCC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a tripeptide composed of two L-glutamic acid units and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-isoleucine.",
"style": "rule"
}
|
{
"description": "The molecule is a tripeptide composed of two L-glutamic acid units and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-isoleucine.",
"index": 74,
"smiles": "CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][O][C][=C][C][Branch2][Ring1][O][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=Branch1][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 3,4-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.",
"style": "rule"
}
|
{
"description": "The molecule is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 3,4-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.",
"index": 75,
"smiles": "COc1cc(CC(C)C(C)Cc2ccc(OC)c(OC)c2)ccc1O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [N][#C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][Ring1][#Branch1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a member of the class of hydroxyindoles that is 1H-indol-4-ol which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alpha-ketonitrile and a member of hydroxyindoles.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of hydroxyindoles that is 1H-indol-4-ol which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alpha-ketonitrile and a member of hydroxyindoles.",
"index": 76,
"smiles": "N#CC(=O)c1c[nH]c2cccc(O)c12",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a dimethylamino group. It is a tertiary amino compound and a beta-amino acid. It derives from a N-methyl-beta-alanine.",
"style": "rule"
}
|
{
"description": "The molecule is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a dimethylamino group. It is a tertiary amino compound and a beta-amino acid. It derives from a N-methyl-beta-alanine.",
"index": 77,
"smiles": "CN(C)CCC(=O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [N][C@@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of tryptophan. It is a conjugate acid of a gamma-Glu-Trp(1-).",
"style": "rule"
}
|
{
"description": "The molecule is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of tryptophan. It is a conjugate acid of a gamma-Glu-Trp(1-).",
"index": 78,
"smiles": "NC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\\C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has a role as a bone density conservation agent, a nutraceutical, a vitamin, a metabolite, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a diol.",
"style": "rule"
}
|
{
"description": "The molecule is a hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has a role as a bone density conservation agent, a nutraceutical, a vitamin, a metabolite, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a diol.",
"index": 79,
"smiles": "C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O",
"split": "train"
}
|
End of preview. Expand
in Data Studio
arxiv.org/abs/2508.02066
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