data_source
stringclasses 2
values | prompt
listlengths 1
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stringclasses 1
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dict |
|---|---|---|---|---|
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][Branch1][C][O][Se]\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 phosphoric acid derivative in which one of the OH groups of phosphoric acid is replaced by SeH.",
"style": "rule"
}
|
{
"description": "The molecule is a phosphoric acid derivative in which one of the OH groups of phosphoric acid is replaced by SeH.",
"index": 101,
"smiles": "O=P(O)(O)[Se]",
"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][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][#Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][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 uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-).",
"style": "rule"
}
|
{
"description": "The molecule is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-).",
"index": 102,
"smiles": "CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)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: [O][=C][Branch1][C][O-1][C][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 monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a 3-phenylpropionic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a 3-phenylpropionic acid.",
"index": 103,
"smiles": "O=C([O-])CCc1ccccc1",
"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][=13CH1][13C@H1][Branch1][C][O][13C@@H1][Branch1][C][O][13C@H1][Branch1][C][O][13C@H1][Branch1][C][O][13CH2][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 D-glucose in which the six carbon atoms have been replaced by the (13)C isotope. It has a role as a bacterial metabolite and a fungal metabolite. It is a D-glucose and a (13)C-modified compound.",
"style": "rule"
}
|
{
"description": "The molecule is a D-glucose in which the six carbon atoms have been replaced by the (13)C isotope. It has a role as a bacterial metabolite and a fungal metabolite. It is a D-glucose and a (13)C-modified compound.",
"index": 104,
"smiles": "O=CC(O)C(O)C(O)C(O)CO",
"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][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][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 member of pteridines, a monocarboxylic acid amide and a dicarboxylic acid. It has a role as an antineoplastic agent, an antirheumatic drug, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a DNA synthesis inhibitor, an abortifacient, a dermatologic drug, an antimetabolite and an immunosuppressive agent. It derives from a L-glutamic acid. It is a conjugate acid of a methotrexate(1-).",
"style": "rule"
}
|
{
"description": "The molecule is a member of pteridines, a monocarboxylic acid amide and a dicarboxylic acid. It has a role as an antineoplastic agent, an antirheumatic drug, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a DNA synthesis inhibitor, an abortifacient, a dermatologic drug, an antimetabolite and an immunosuppressive agent. It derives from a L-glutamic acid. It is a conjugate acid of a methotrexate(1-).",
"index": 105,
"smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)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][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][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 dihydroxy-1,4-benzoquinones that is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione which is substituted by a 4-hydroxyphenyl group at positions 3 and 6. It is a mushroom pigment isolated from several fungi species and acts as a smooth muscle stimulant, and exhibits anticoagulant, antibacterial and antineoplastic properties. It has a role as a fungal metabolite, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a biological pigment, an anticoagulant, an apoptosis inducer, an antineoplastic agent and an antibacterial agent. It is a member of dihydroxy-1,4-benzoquinones and a polyphenol. It is a conjugate acid of an atromentin(1-).",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione which is substituted by a 4-hydroxyphenyl group at positions 3 and 6. It is a mushroom pigment isolated from several fungi species and acts as a smooth muscle stimulant, and exhibits anticoagulant, antibacterial and antineoplastic properties. It has a role as a fungal metabolite, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a biological pigment, an anticoagulant, an apoptosis inducer, an antineoplastic agent and an antibacterial agent. It is a member of dihydroxy-1,4-benzoquinones and a polyphenol. It is a conjugate acid of an atromentin(1-).",
"index": 106,
"smiles": "O=C1C(O)=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccc(O)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][\\C][C][/C][Branch1][C][C][=C][/C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][/C][Branch1][C][C][=C][/C][C][Ring2][Ring1][Ring2]\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 fifteen-membered macrocyclic diterpenoid consisting of (1S,4E,8E,12E)-cyclopentadeca-4,8,12-trien-1-ol carrying five additional methyl substituents at positions 2, 2, 5, 9 and 13. It is a cycloalkatriene, a macrocycle, a diterpenoid, an olefinic compound and a secondary alcohol.",
"style": "rule"
}
|
{
"description": "The molecule is a fifteen-membered macrocyclic diterpenoid consisting of (1S,4E,8E,12E)-cyclopentadeca-4,8,12-trien-1-ol carrying five additional methyl substituents at positions 2, 2, 5, 9 and 13. It is a cycloalkatriene, a macrocycle, a diterpenoid, an olefinic compound and a secondary alcohol.",
"index": 107,
"smiles": "CC1=CCCC(C)=CCC(C)(C)C(O)CCC(C)=CCC1",
"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][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O-1][=C][Ring1][Branch2][C][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 phenolate anion that is the conjugate base of nataloe-emodin, obtained by deprotonation of the phenolic hydroxy group at position 2. Major species at pH 7.3. It is a conjugate base of a nataloe-emodin.",
"style": "rule"
}
|
{
"description": "The molecule is a phenolate anion that is the conjugate base of nataloe-emodin, obtained by deprotonation of the phenolic hydroxy group at position 2. Major species at pH 7.3. It is a conjugate base of a nataloe-emodin.",
"index": 108,
"smiles": "Cc1cc(O)c2c(c1)C(=O)c1ccc(O)c([O-])c1C2=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][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][=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-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.",
"style": "rule"
}
|
{
"description": "The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.",
"index": 109,
"smiles": "CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=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: [C][C][C][C][C][/C][=C][\\C][C@@H1][Branch1][C][O][/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 hydroxy polyunsaturated fatty acid that is (2E,4E,8Z)-tetradeca-2,4,8-trienoic acid which is carrying a hydroxy group at the 6R-position. It is a long-chain fatty acid, a hydroxy polyunsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a straight-chain fatty acid.",
"style": "rule"
}
|
{
"description": "The molecule is a hydroxy polyunsaturated fatty acid that is (2E,4E,8Z)-tetradeca-2,4,8-trienoic acid which is carrying a hydroxy group at the 6R-position. It is a long-chain fatty acid, a hydroxy polyunsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a straight-chain fatty acid.",
"index": 110,
"smiles": "CCCCCC=CCC(O)C=CC=CC(=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][=C][C][Branch1][C][O][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=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 member of the class of resorcinols carrying an additional 2-phenylethyl substituent at position 5. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a member of resorcinols and a diphenylethane.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of resorcinols carrying an additional 2-phenylethyl substituent at position 5. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a member of resorcinols and a diphenylethane.",
"index": 111,
"smiles": "Oc1cc(O)cc(CCc2ccccc2)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][Branch1][C][C][C][C][Branch1][C][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 branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. It has a role as a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isobutyl group. It is a conjugate base of a leucinium. It is a conjugate acid of a leucinate.",
"style": "rule"
}
|
{
"description": "The molecule is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. It has a role as a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isobutyl group. It is a conjugate base of a leucinium. It is a conjugate acid of a leucinate.",
"index": 112,
"smiles": "CC(C)CC(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][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][Branch1][C][O][C][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 limonene monoterpenoid that is cyclohex-2-en-1-ol substituted by a methyl group at position 2 and a prop-1-en-2-yl group at position 5. It has a role as a volatile oil component and a plant metabolite.",
"style": "rule"
}
|
{
"description": "The molecule is a limonene monoterpenoid that is cyclohex-2-en-1-ol substituted by a methyl group at position 2 and a prop-1-en-2-yl group at position 5. It has a role as a volatile oil component and a plant metabolite.",
"index": 113,
"smiles": "C=C(C)C1CC=C(C)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: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][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-phosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).",
"style": "rule"
}
|
{
"description": "The molecule is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).",
"index": 114,
"smiles": "CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(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: [C][C][Branch1][C][C][C][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 the (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy-4-methylvaleric acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoate. It is an enantiomer of a (S)-2-hydroxy-4-methylpentanoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is the (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy-4-methylvaleric acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoate. It is an enantiomer of a (S)-2-hydroxy-4-methylpentanoic acid.",
"index": 115,
"smiles": "CC(C)CC(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][O][C][C][O][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 dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptynyl group. It is a dioxolane, a cyclic acetal and a terminal acetylenic compound. It derives from a hydride of a 1,3-dioxolane.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptynyl group. It is a dioxolane, a cyclic acetal and a terminal acetylenic compound. It derives from a hydride of a 1,3-dioxolane.",
"index": 116,
"smiles": "C#CCCCCCC1OCCO1",
"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][Branch1][=C][/C][=C][\\C][C][C][C][C][C][C][=Branch1][C][=O][O][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 hydroperoxyicosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 10. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate.",
"style": "rule"
}
|
{
"description": "The molecule is a hydroperoxyicosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 10. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate.",
"index": 117,
"smiles": "CCCCCC=CCC=CC(C=CCCCCCCC(=O)O)OO",
"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][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][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 member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. It is a member of benzamides, a N-(2-naphthyl)carboxamide and an arginine derivative.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. It is a member of benzamides, a N-(2-naphthyl)carboxamide and an arginine derivative.",
"index": 118,
"smiles": "NC(N)=NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc2ccccc2c1",
"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][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][S][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 an erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug. It has a role as an antibacterial drug. It is an erythromycin derivative, an organofluorine compound, a cyclic ketone and a semisynthetic derivative. It derives from an erythromycin A.",
"style": "rule"
}
|
{
"description": "The molecule is an erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug. It has a role as an antibacterial drug. It is an erythromycin derivative, an organofluorine compound, a cyclic ketone and a semisynthetic derivative. It derives from an erythromycin A.",
"index": 119,
"smiles": "CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)(F)C(=O)C(C)C(O)C1(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: [O][=C][Branch1][C][O-1][C@@H1][Branch1][Ring1][C][O][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]\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 monocarboxylic acid anion that is obtained by removal of a proton from the carboxyl group of 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid. It is a hydroxy monocarboxylic acid anion and an alpha-D-glucoside. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid.",
"style": "rule"
}
|
{
"description": "The molecule is a hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxyl group of 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid. It is a hydroxy monocarboxylic acid anion and an alpha-D-glucoside. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid.",
"index": 120,
"smiles": "O=C([O-])C(CO)OC1OC(CO)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: [C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch2][=Branch1][#C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch2][Branch1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][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][O][C@@H1][Ring2][Ring2][=N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][O][C@@H1][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 the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).",
"style": "rule"
}
|
{
"description": "The molecule is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).",
"index": 121,
"smiles": "CC(=O)NC1C(OC2C(CO)OC(OP(=O)([O-])OP(=O)([O-])OCCC(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C2O)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)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][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][=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 methyl-branched fatty acid anion that is the conjugate base of pristanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a 2-methyl fatty acid anion. It is a conjugate base of a pristanic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a methyl-branched fatty acid anion that is the conjugate base of pristanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a 2-methyl fatty acid anion. It is a conjugate base of a pristanic acid.",
"index": 122,
"smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)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: [O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][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 pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an orotidine 5'-phosphate(3-).",
"style": "rule"
}
|
{
"description": "The molecule is a pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an orotidine 5'-phosphate(3-).",
"index": 123,
"smiles": "O=C(O)c1cc(=O)[nH]c(=O)n1C1OC(COP(=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][C][C][=Branch1][C][=O][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 primary alpha-hydroxy ketone that is butane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. It derives from a butan-2-one and a butane-1,2-diol.",
"style": "rule"
}
|
{
"description": "The molecule is a primary alpha-hydroxy ketone that is butane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. It derives from a butan-2-one and a butane-1,2-diol.",
"index": 124,
"smiles": "CCC(=O)CO",
"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][Branch1][P][S][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][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 desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-phenylpropanethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.",
"style": "rule"
}
|
{
"description": "The molecule is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-phenylpropanethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.",
"index": 125,
"smiles": "OCC1OC(SC(CCc2ccccc2)=NO)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: [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]\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 ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid with the hydroxy group of ethanol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid with the hydroxy group of ethanol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.",
"index": 126,
"smiles": "CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC",
"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: [Br][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][C][Br][=C][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 polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 3', and 4' positions have been replaced by bromines.",
"style": "rule"
}
|
{
"description": "The molecule is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 3', and 4' positions have been replaced by bromines.",
"index": 127,
"smiles": "Brc1ccc(Oc2ccc(Br)c(Br)c2)c(Br)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][Branch1][C][O-1][C][C][C][/C][=C][\\C][C][O][C][Ring1][Ring1][C][/C][=C][\\C][/C][=C][\\C][C][C][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 an epoxy(hydroxy)icosatrienoate that is the conjugate base of 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It derives from an 8,9-EET(1-). It is a conjugate base of an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It derives from an 8,9-EET(1-). It is a conjugate base of an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid.",
"index": 128,
"smiles": "O=C([O-])CCCC=CCC1OC1CC=CCC=CCCCCCO",
"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][N][=C][C][=Branch1][C][=O][N][=C][Branch1][C][O-1][N][=C][Ring1][Branch2][N][Branch2][Branch1][=C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][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][C][=Ring2][Ring2][#C][C][=C][Ring2][Branch1][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 trianion of flavin adenine dinucleotide arising from deprotonation of the diphosphate OH groups and the imide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FAD.",
"style": "rule"
}
|
{
"description": "The molecule is trianion of flavin adenine dinucleotide arising from deprotonation of the diphosphate OH groups and the imide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FAD.",
"index": 129,
"smiles": "Cc1cc2nc3c(=O)nc([O-])nc-3n(CC(O)C(O)C(O)COP(=O)([O-])OP(=O)([O-])OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)c2cc1C",
"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][Branch2][#Branch1][O][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-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][=C][Ring2][Branch1][#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 acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-ibuprofenoyl-CoA; major species at pH 7.3.",
"style": "rule"
}
|
{
"description": "The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-ibuprofenoyl-CoA; major species at pH 7.3.",
"index": 130,
"smiles": "CC(C)Cc1ccc(C(C)C(=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-])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][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-hydroxytetradecanoic 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 derives from a (R)-3-hydroxytetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoyl-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-hydroxytetradecanoic 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 derives from a (R)-3-hydroxytetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoyl-CoA(4-).",
"index": 131,
"smiles": "CCCCCCCCCCCC(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@@H1][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][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 hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'R-diastereomer). It has a role as a fungal metabolite. It is a polyketide, a polyphenol and a tetrahydroxyanthraquinone.",
"style": "rule"
}
|
{
"description": "The molecule is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'R-diastereomer). It has a role as a fungal metabolite. It is a polyketide, a polyphenol and a tetrahydroxyanthraquinone.",
"index": 132,
"smiles": "CC(O)CCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=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][=N][C][=C][Branch1][#C][N][=C][N][Ring1][Branch1][C][C][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][NH1][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 member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It derives from a guanine.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It derives from a guanine.",
"index": 133,
"smiles": "Nc1nc2c(ncn2CCC(CO)CO)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: [O][=C][Branch1][C][O][C][C][C][=C][C][=Branch1][C][=O][O][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 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. It is a conjugate acid of a 5-oxo-2,5-dihydro-2-furylacetate.",
"style": "rule"
}
|
{
"description": "The molecule is a 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. It is a conjugate acid of a 5-oxo-2,5-dihydro-2-furylacetate.",
"index": 134,
"smiles": "O=C(O)CC1C=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][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=Branch1][C][=O][C][C][C][C][C@@H1][S][C][C@@H1][N][C][=Branch1][C][=O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][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 organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a biotinyl-5'-AMP.",
"style": "rule"
}
|
{
"description": "The molecule is the organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a biotinyl-5'-AMP.",
"index": 135,
"smiles": "Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OC(=O)CCCCC2SCC3NC(=O)NC32)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][O][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][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 polyether that is a nine-membered polypropylene glycol terminated by an amino group at one end and a methoxyethyl termination at the other. A common crystallisation reagent. It is a polyether and a primary amino compound.",
"style": "rule"
}
|
{
"description": "The molecule is a polyether that is a nine-membered polypropylene glycol terminated by an amino group at one end and a methoxyethyl termination at the other. A common crystallisation reagent. It is a polyether and a primary amino compound.",
"index": 136,
"smiles": "COCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)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: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][Branch1][C][Br][C][Branch1][C][O-1][=C][Branch1][C][Br][C][=C][Ring2][Ring1][Ring2][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 carboxylic acid anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromofluorescein. It has a role as a fluorochrome. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-tetrabromofluorescein.",
"style": "rule"
}
|
{
"description": "The molecule is a carboxylic acid anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromofluorescein. It has a role as a fluorochrome. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-tetrabromofluorescein.",
"index": 137,
"smiles": "O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)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@@H1][Branch1][C][O][C@H1][Branch2][Branch1][S][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][N][C][=Branch1][C][=O][C][C][C][C][C][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 glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.",
"index": 138,
"smiles": "CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCC",
"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][O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][Ring1][=N][=C][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 dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-6. It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a monomethoxyflavone and a dihydroxyflavone. It is a conjugate acid of an oroxylin A(1-).",
"style": "rule"
}
|
{
"description": "The molecule is a dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-6. It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a monomethoxyflavone and a dihydroxyflavone. It is a conjugate acid of an oroxylin A(1-).",
"index": 139,
"smiles": "COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O",
"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][=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 an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxooctanoyl-CoA.",
"style": "rule"
}
|
{
"description": "The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxooctanoyl-CoA.",
"index": 140,
"smiles": "CCCCCC(=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][=C][Branch1][O][N][C][Branch1][C][O][C][=Branch1][C][=O][O][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 an N-acyl-amino acid that is N-benzoylglycine substituted by a hydroxy group at C-2. It has a role as a human urinary metabolite. It is a N-acyl-amino acid, a secondary carboxamide and a N-acyl hemiaminal. It derives from a N-benzoylglycine.",
"style": "rule"
}
|
{
"description": "The molecule is an N-acyl-amino acid that is N-benzoylglycine substituted by a hydroxy group at C-2. It has a role as a human urinary metabolite. It is a N-acyl-amino acid, a secondary carboxamide and a N-acyl hemiaminal. It derives from a N-benzoylglycine.",
"index": 141,
"smiles": "O=C(NC(O)C(=O)O)c1ccccc1",
"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][C][O][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][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 member of the class of oxazolidinones that is 5-ethenyl-5-methyl-2,4-oxazolidinedione in which the imide hydrogen is replaced by a 3,5-dichlorophenyl group. It is a dicarboximide, a dichlorobenzene, an oxazolidinone and an olefinic compound.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of oxazolidinones that is 5-ethenyl-5-methyl-2,4-oxazolidinedione in which the imide hydrogen is replaced by a 3,5-dichlorophenyl group. It is a dicarboximide, a dichlorobenzene, an oxazolidinone and an olefinic compound.",
"index": 142,
"smiles": "C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=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][N][C][C][C][=C][Ring1][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][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 pyrrolines that is N-methyl-2-pyrroline carrying a 6-hydroxypyridin-3-yl substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a pyrroline and a monohydroxypyridine. It derives from a myosmine. It is a conjugate base of a 6-hydroxy-N-methylmyosmine(1+).",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of pyrrolines that is N-methyl-2-pyrroline carrying a 6-hydroxypyridin-3-yl substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a pyrroline and a monohydroxypyridine. It derives from a myosmine. It is a conjugate base of a 6-hydroxy-N-methylmyosmine(1+).",
"index": 143,
"smiles": "CN1CCC=C1c1ccc(=O)[nH]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@H1][Branch2][Ring1][=C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][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 dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a dicarboxylic acid and a L-alanine derivative.",
"style": "rule"
}
|
{
"description": "The molecule is a dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a dicarboxylic acid and a L-alanine derivative.",
"index": 144,
"smiles": "CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)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: [O][=C][Branch1][C][O][/C][=C][\\C][C][=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 oxo dicarboxylic acid that is (Z)-2-hexenedioic acid in which the hydrogens at position 5 are substituted by an oxo group. It derives from a 2-hexenedioic acid. It is a conjugate acid of a (Z)-5-oxohex-2-enedioate.",
"style": "rule"
}
|
{
"description": "The molecule is an oxo dicarboxylic acid that is (Z)-2-hexenedioic acid in which the hydrogens at position 5 are substituted by an oxo group. It derives from a 2-hexenedioic acid. It is a conjugate acid of a (Z)-5-oxohex-2-enedioate.",
"index": 145,
"smiles": "O=C(O)C=CCC(=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][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][O][C][C@@H1][Branch2][Ring2][=N][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][=N][N][C][=C][C][Branch1][C][N][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][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 organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of CDP-2,3-bis-(O-phytanyl)-sn-glycerol. It is a conjugate base of a CDP-2,3-bis-(O-phytanyl)-sn-glycerol.",
"style": "rule"
}
|
{
"description": "The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of CDP-2,3-bis-(O-phytanyl)-sn-glycerol. It is a conjugate base of a CDP-2,3-bis-(O-phytanyl)-sn-glycerol.",
"index": 146,
"smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(N)nc2=O)C(O)C1O)OCCC(C)CCCC(C)CCCC(C)CCCC(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][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][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 racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has a role as a drug metabolite, a xenobiotic metabolite, a cholinergic antagonist, an anti-ulcer drug, a cholecystokinin antagonist, a gastrointestinal drug, a delta-opioid receptor agonist and an opioid analgesic. It contains a (R)-proglumide and a (S)-proglumide.",
"style": "rule"
}
|
{
"description": "The molecule is a racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has a role as a drug metabolite, a xenobiotic metabolite, a cholinergic antagonist, an anti-ulcer drug, a cholecystokinin antagonist, a gastrointestinal drug, a delta-opioid receptor agonist and an opioid analgesic. It contains a (R)-proglumide and a (S)-proglumide.",
"index": 147,
"smiles": "CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1",
"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][Ring1][C][=O][C][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][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 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite.",
"style": "rule"
}
|
{
"description": "The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite.",
"index": 148,
"smiles": "CC(C=O)C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C",
"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][Ring1][C][O][Branch1][Ring1][C][O][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 phosphate salt resulting from the reaction of equimolar amounts of tris and phosphoric acid. It has a role as a buffer. It contains a member of Htris.",
"style": "rule"
}
|
{
"description": "The molecule is a phosphate salt resulting from the reaction of equimolar amounts of tris and phosphoric acid. It has a role as a buffer. It contains a member of Htris.",
"index": 149,
"smiles": "NC(CO)(CO)CO.O=P(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][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][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 proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin.",
"style": "rule"
}
|
{
"description": "The molecule is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin.",
"index": 150,
"smiles": "Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2",
"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][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][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 organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 6'-phosphate; major species at pH 7.3. It is a conjugate base of a maltose 6'-phosphate.",
"style": "rule"
}
|
{
"description": "The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 6'-phosphate; major species at pH 7.3. It is a conjugate base of a maltose 6'-phosphate.",
"index": 151,
"smiles": "O=P([O-])([O-])OCC1OC(OC2C(CO)OC(O)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: [O][=C][Branch1][C][O-1][/C][=C][/Cl]\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 that results from the removal of a proton from the carboxylic acid group of 3-chloroacrylic acid. It is a conjugate base of a 3-chloroacrylic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3-chloroacrylic acid. It is a conjugate base of a 3-chloroacrylic acid.",
"index": 152,
"smiles": "O=C([O-])C=CCl",
"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][C][C][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][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 monocarboxylic acid anion that is the conjugate base of 7-deoxyloganetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-deoxyloganetic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a monocarboxylic acid anion that is the conjugate base of 7-deoxyloganetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-deoxyloganetic acid.",
"index": 153,
"smiles": "CC1CCC2C(C(=O)[O-])=COC(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: [N][C@H1][C][C@@H1][Branch1][C][O][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 cyclitol that is scyllo-inosamine in which the 2-hydroxy group is substituted by hydrogen. It derives from a scyllo-inositol. It is a conjugate base of a 2-deoxy-scyllo-inosamine(1+).",
"style": "rule"
}
|
{
"description": "The molecule is an amino cyclitol that is scyllo-inosamine in which the 2-hydroxy group is substituted by hydrogen. It derives from a scyllo-inositol. It is a conjugate base of a 2-deoxy-scyllo-inosamine(1+).",
"index": 154,
"smiles": "NC1CC(O)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: [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=C][C][=C][Branch2][Ring1][O][/C][=C][/C][=C][C][=N+1][Branch1][#C][C][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][=C][Ring1][S][C][=C][Ring2][Ring1][Branch2].[Br-1].[Br-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 bromide salt, a quaternary ammonium salt, a tertiary amine and a pyridinium salt. It has a role as a fluorochrome. It contains a FM 1-43(2+).",
"style": "rule"
}
|
{
"description": "The molecule is an organic bromide salt, a quaternary ammonium salt, a tertiary amine and a pyridinium salt. It has a role as a fluorochrome. It contains a FM 1-43(2+).",
"index": 155,
"smiles": "CCCCN(CCCC)c1ccc(C=Cc2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]",
"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][=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 the S-vinylacetyl derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a vinylacetyl-CoA(4-).",
"style": "rule"
}
|
{
"description": "The molecule is the S-vinylacetyl derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a vinylacetyl-CoA(4-).",
"index": 156,
"smiles": "C=CCC(=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: [Cl][C][=C][C][=C][Branch2][Ring1][=C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch2].[O][=N+1][Branch1][C][O-1][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 organic nitrate salt obtained by reaction of equimolar amounts of arasertaconazole and nitric acid. The active R-enantiomer of sertaconazole nitrate that is used for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It is an organic nitrate salt, a conazole antifungal drug and an imidazole antifungal drug. It contains an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole nitrate.",
"style": "rule"
}
|
{
"description": "The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of arasertaconazole and nitric acid. The active R-enantiomer of sertaconazole nitrate that is used for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It is an organic nitrate salt, a conazole antifungal drug and an imidazole antifungal drug. It contains an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole nitrate.",
"index": 157,
"smiles": "Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([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][Branch1][Ring1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][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 member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has a role as a plant metabolite. It is a conjugate acid of a pantothenate.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has a role as a plant metabolite. It is a conjugate acid of a pantothenate.",
"index": 158,
"smiles": "CC(C)(CO)C(O)C(=O)NCCC(=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][N][Branch1][=N][C][C][C][C][C][C][C][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 tertiary amine consisting of three dodecyl groups attached to a central nitrogen. It has a role as a mouse metabolite, a rat metabolite and an ionophore.",
"style": "rule"
}
|
{
"description": "The molecule is a tertiary amine consisting of three dodecyl groups attached to a central nitrogen. It has a role as a mouse metabolite, a rat metabolite and an ionophore.",
"index": 159,
"smiles": "CCCCCCCCCCCCN(CCCCCCCCCCCC)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: [C][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][C][C@][Branch2][#Branch2][=N][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@@][Ring1][#Branch1][Ring1][#Branch2][C][C@@][Branch1][C][C][C][C][C@H1][Branch2][#Branch1][S][O][C@@H1][O][C@H1][Branch2][=Branch1][N][C][O][C@@H1][O][C][C@H1][Branch1][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][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][Branch1][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][Branch1][Ring1][O][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Branch1][#C][C][C][Ring2][=Branch1][#Branch1][O][Ring2][=Branch1][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 triterpenoid saponin isolated from Scilla scilloides and has been shown to exhibit anti-tumour activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a pentasaccharide derivative, an oxaspiro compound, a ketone, a primary alcohol and a pentacyclic triterpenoid.",
"style": "rule"
}
|
{
"description": "The molecule is a triterpenoid saponin isolated from Scilla scilloides and has been shown to exhibit anti-tumour activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a pentasaccharide derivative, an oxaspiro compound, a ketone, a primary alcohol and a pentacyclic triterpenoid.",
"index": 160,
"smiles": "CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(OC3OC(COC5OCC(O)C(O)C5OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(O)C(O)C3O)C(C)(CO)C2CC4)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: [C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N+1][Branch1][C][O-1][=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 pyridine N-oxides obtained by oxidation of the pyridine nitrogen of (S)-nicotine. It is a member of pyridine N-oxides and a N-alkylpyrrolidine. It derives from a (S)-nicotine.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of pyridine N-oxides obtained by oxidation of the pyridine nitrogen of (S)-nicotine. It is a member of pyridine N-oxides and a N-alkylpyrrolidine. It derives from a (S)-nicotine.",
"index": 161,
"smiles": "CN1CCCC1c1ccc[n+]([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: [C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch3][Ring1][#Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch3][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch2][=C][Ring2][C][O][C@H1][O][C@H1][Branch2][#Branch1][=Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Ring2][Ring2][=Branch2][N][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Ring2][Ring2][=Branch2][N][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][O][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][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Ring2][Ring2][=Branch2][N][C][Branch1][C][C][=O][C@@H1][Ring2][N][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=N][C][N][C][Branch1][C][C][=O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][=N][S][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 branched amino oligosaccharide that is a tetradecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.",
"style": "rule"
}
|
{
"description": "The molecule is a branched amino oligosaccharide that is a tetradecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.",
"index": 162,
"smiles": "CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(OC6OC(CO)C(O)C(OC7(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O7)C6O)C5NC(C)=O)C(O)C(O)C4OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O6)C5O)C4NC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O6)C5O)C4NC(C)=O)C3O)C(O)C2NC(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][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][=C][N][Branch1][C][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 carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a N'-(3-hydroxyphenyl)-N,N-dimethylformamidine.",
"style": "rule"
}
|
{
"description": "The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a N'-(3-hydroxyphenyl)-N,N-dimethylformamidine.",
"index": 163,
"smiles": "CNC(=O)Oc1cccc(N=CN(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][Branch1][C][C][C][N][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][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 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an isobutylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.",
"style": "rule"
}
|
{
"description": "The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an isobutylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.",
"index": 164,
"smiles": "CC(C)CNc1nc(N)nc2c1ncn2C1C=CC(CO)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][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O-1][=C][Ring2][Ring1][Ring1][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 flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of baicalein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a hormone antagonist, a prostaglandin antagonist, a radical scavenger and a metabolite. It is a conjugate base of a baicalein.",
"style": "rule"
}
|
{
"description": "The molecule is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of baicalein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a hormone antagonist, a prostaglandin antagonist, a radical scavenger and a metabolite. It is a conjugate base of a baicalein.",
"index": 165,
"smiles": "O=c1cc(-c2ccccc2)oc2cc(O)c(O)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][O][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 hydroxyether that is ethanol substituted by a methoxy group at position 2. It has a role as a protic solvent and a solvent.",
"style": "rule"
}
|
{
"description": "The molecule is a hydroxyether that is ethanol substituted by a methoxy group at position 2. It has a role as a protic solvent and a solvent.",
"index": 166,
"smiles": "COCCO",
"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][O][C][C@@][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][=N][C@@H1][C][C@H1][C][C][O][C@H1][Ring1][Branch1][O][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][C][C@@H1][Branch1][C][O][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@][Ring2][Ring1][#C][C][O][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 diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.",
"style": "rule"
}
|
{
"description": "The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.",
"index": 167,
"smiles": "CC(=O)OCC12C(OC(C)=O)CC(C)C(C)(C3CC4CCOC4O3)C1CC(O)C(OC(=O)C(C)C)C21CO1",
"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][N][C][=N][C][=N][C][N][=C][N][Branch2][Ring1][Ring2][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][Ring2][Ring1][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 glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-7. It has a role as a metabolite. It is a N-glycosyl compound and a glucosyl-N(6)-isopentenyladenine.",
"style": "rule"
}
|
{
"description": "The molecule is a glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-7. It has a role as a metabolite. It is a N-glycosyl compound and a glucosyl-N(6)-isopentenyladenine.",
"index": 168,
"smiles": "CC(C)=CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)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][O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][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 para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6' and hydroxy groups at positions 2', 4 and 4''. It has been isolated from Aspergillus taichungensis. It has a role as a mycotoxin and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene.",
"style": "rule"
}
|
{
"description": "The molecule is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6' and hydroxy groups at positions 2', 4 and 4''. It has been isolated from Aspergillus taichungensis. It has a role as a mycotoxin and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene.",
"index": 169,
"smiles": "COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)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][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 an octadecadienoate that is the conjugate base of dihomolinoleic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a dihomolinoleic acid.",
"style": "rule"
}
|
{
"description": "The molecule is an octadecadienoate that is the conjugate base of dihomolinoleic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a dihomolinoleic acid.",
"index": 170,
"smiles": "CCCCCC=CC=CCCCCCCCCC(=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][C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][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 dibenzothiazepine, a N-alkylpiperazine and a N-arylpiperazine. It has a role as a serotonergic antagonist, a dopaminergic antagonist, a histamine antagonist, an adrenergic antagonist and a second generation antipsychotic.",
"style": "rule"
}
|
{
"description": "The molecule is a dibenzothiazepine, a N-alkylpiperazine and a N-arylpiperazine. It has a role as a serotonergic antagonist, a dopaminergic antagonist, a histamine antagonist, an adrenergic antagonist and a second generation antipsychotic.",
"index": 171,
"smiles": "OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)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: [N][C][C][C][C][C@H1][Branch1][C][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 an L-alpha-amino acid; the L-isomer of lysine. It has a role as a micronutrient, a nutraceutical, an anticonvulsant, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a lysine and a L-alpha-amino acid. It is a conjugate base of a L-lysinium(1+). It is a conjugate acid of a L-lysinate. It is an enantiomer of a D-lysine. It is a tautomer of a L-lysine zwitterion.",
"style": "rule"
}
|
{
"description": "The molecule is an L-alpha-amino acid; the L-isomer of lysine. It has a role as a micronutrient, a nutraceutical, an anticonvulsant, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a lysine and a L-alpha-amino acid. It is a conjugate base of a L-lysinium(1+). It is a conjugate acid of a L-lysinate. It is an enantiomer of a D-lysine. It is a tautomer of a L-lysine zwitterion.",
"index": 172,
"smiles": "NCCCCC(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: [O][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=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 o-quinone resulting from the formal oxidation of both of the hydroxy groups of benzo[a]pyrene-cis-7,8-dihydrodiol. Benzo[a]pyrene-7,8-dione is a metabolite of the widespread carcinogen benzo[a]pyrene. It has a role as a xenobiotic metabolite and a genotoxin. It is a member of pyrenes and a member of orthoquinones. It derives from a benzo[a]pyrene-cis-7,8-dihydrodiol. It derives from a hydride of a benzo[a]pyrene.",
"style": "rule"
}
|
{
"description": "The molecule is an o-quinone resulting from the formal oxidation of both of the hydroxy groups of benzo[a]pyrene-cis-7,8-dihydrodiol. Benzo[a]pyrene-7,8-dione is a metabolite of the widespread carcinogen benzo[a]pyrene. It has a role as a xenobiotic metabolite and a genotoxin. It is a member of pyrenes and a member of orthoquinones. It derives from a benzo[a]pyrene-cis-7,8-dihydrodiol. It derives from a hydride of a benzo[a]pyrene.",
"index": 173,
"smiles": "O=c1ccc2c(cc3ccc4cccc5ccc2c3c45)c1=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: [NH3+1][C@@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][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 primary ammonium ion resulting from the protonation of the amino group of aldehydo-D-kanosamine(1+). It is a primary ammonium ion and an organic cation. It is a conjugate acid of an aldehydo-D-kanosamine.",
"style": "rule"
}
|
{
"description": "The molecule is a primary ammonium ion resulting from the protonation of the amino group of aldehydo-D-kanosamine(1+). It is a primary ammonium ion and an organic cation. It is a conjugate acid of an aldehydo-D-kanosamine.",
"index": 174,
"smiles": "[NH3+]C(C(O)C=O)C(O)C(O)CO",
"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@@H1][Branch1][C][O][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][N][C][=Branch1][C][=O][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 D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.",
"index": 175,
"smiles": "CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC",
"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@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][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 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and palmitoyl (hexadecanoyl) respectively. It derives from a hexadecanoic acid and a N-acetylsphingosine.",
"style": "rule"
}
|
{
"description": "The molecule is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and palmitoyl (hexadecanoyl) respectively. It derives from a hexadecanoic acid and a N-acetylsphingosine.",
"index": 176,
"smiles": "CCCCCCCCCCCCCC=CC(O)C(COC(=O)CCCCCCCCCCCCCCC)NC(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][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][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 3-acyl-sn-glycerol that is the R-enantiomer of 1-myristoyl glycerol. It is a 3-acyl-sn-glycerol and a 1-monomyristoylglycerol. It is an enantiomer of a 1-myristoyl-sn-glycerol.",
"style": "rule"
}
|
{
"description": "The molecule is a 3-acyl-sn-glycerol that is the R-enantiomer of 1-myristoyl glycerol. It is a 3-acyl-sn-glycerol and a 1-monomyristoylglycerol. It is an enantiomer of a 1-myristoyl-sn-glycerol.",
"index": 177,
"smiles": "CCCCCCCCCCCCCC(=O)OCC(O)CO",
"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][=Branch1][C][=O][O][C@H1][Branch1][#C][C][O][C][=Branch1][C][=O][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 24:0 in which the acyl groups specified at positions 1 and 2 are nonanoyl and pentadecanoyl respectively. It derives from a nonanoic acid and a pentadecanoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are nonanoyl and pentadecanoyl respectively. It derives from a nonanoic acid and a pentadecanoic acid.",
"index": 178,
"smiles": "CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)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][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 parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has a role as a protic solvent and a metabolite.",
"style": "rule"
}
|
{
"description": "The molecule is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has a role as a protic solvent and a metabolite.",
"index": 179,
"smiles": "CCCO",
"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][Branch2][Ring2][S][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][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]\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-) that is the tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA.",
"style": "rule"
}
|
{
"description": "The molecule is an acyl-CoA(4-) that is the tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA.",
"index": 180,
"smiles": "CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)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: [C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][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 an O-acylcarnitine that is the O-heptanoyl derivative of carnitine. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a heptanoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is an O-acylcarnitine that is the O-heptanoyl derivative of carnitine. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a heptanoic acid.",
"index": 181,
"smiles": "CCCCCCC(=O)OC(CC(=O)[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@@H1][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C@@][Ring1][=Branch2][Branch1][C][C][C@@H1][Ring1][=C][C][C][C@@H1][Ring2][Ring1][Ring1][C][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 an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2.",
"style": "rule"
}
|
{
"description": "The molecule is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2.",
"index": 182,
"smiles": "CC1=CC23CCC4C(C)(C)CC(O)CC4(C)C2CCC1C3",
"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][=Branch1][C][=O][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 fatty acid methyl ester of 10-undecenoic acid. It has a role as a metabolite. It derives from a 10-undecenoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a fatty acid methyl ester of 10-undecenoic acid. It has a role as a metabolite. It derives from a 10-undecenoic acid.",
"index": 183,
"smiles": "C=CCCCCCCCCC(=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: [O][=C][C][=C][NH1][C][=C][C][=C][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 a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a tautomer of a quinolin-4-ol.",
"style": "rule"
}
|
{
"description": "The molecule is a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a tautomer of a quinolin-4-ol.",
"index": 184,
"smiles": "O=c1cc[nH]c2ccccc12",
"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-1][N+1][#C][Hg][C][#N+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 organomercury compound that is the bis(N-oxide) of mercury(II) cyanide. It is a highly shock- and friction-sensitive explosive. It has a role as an explosive.",
"style": "rule"
}
|
{
"description": "The molecule is an organomercury compound that is the bis(N-oxide) of mercury(II) cyanide. It is a highly shock- and friction-sensitive explosive. It has a role as an explosive.",
"index": 185,
"smiles": "[O-][N+]#C[Hg]C#[N+][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][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][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 dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a chenodeoxycholate.",
"style": "rule"
}
|
{
"description": "The molecule is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a chenodeoxycholate.",
"index": 186,
"smiles": "CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C",
"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][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 an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,11E)-octadecatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,11E)-octadecatrienoyl-CoA.",
"style": "rule"
}
|
{
"description": "The molecule is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,11E)-octadecatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,11E)-octadecatrienoyl-CoA.",
"index": 187,
"smiles": "CCCCCCC=CC=CCC=CCCCCC(=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][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][O][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 epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2S)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol, a secondary alcohol and a dicarboxylic acid diamide.",
"style": "rule"
}
|
{
"description": "The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2S)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol, a secondary alcohol and a dicarboxylic acid diamide.",
"index": 188,
"smiles": "CC(C)CC(NC(=O)C(NC(=O)C(NC(=O)C(C)C(N)=O)C(C)O)C(C)O)C(=O)C1(CO)CO1",
"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][S][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Ring2][Ring2][Branch2][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 heterodetic cyclic peptide that is a cyclic enkephalin analogue, having D-penicillaminyl residues located at positions 2 and 5, which form the heterocycle via a disulfide bond. It has a role as a delta-opioid receptor agonist.",
"style": "rule"
}
|
{
"description": "The molecule is a heterodetic cyclic peptide that is a cyclic enkephalin analogue, having D-penicillaminyl residues located at positions 2 and 5, which form the heterocycle via a disulfide bond. It has a role as a delta-opioid receptor agonist.",
"index": 189,
"smiles": "CC1(C)SSC(C)(C)C(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC1C(=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][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][/C][=Branch1][=Branch2][=N][/O][C][C][=Branch1][C][=O][O][C][C@H1][Ring1][P][C@@H1][Ring2][Ring1][Branch1][C][C][C@@H1][Ring2][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 oxime O-ether that is a derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position. It has a role as an epitope. It derives from a 17beta-estradiol.",
"style": "rule"
}
|
{
"description": "The molecule is an oxime O-ether that is a derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position. It has a role as an epitope. It derives from a 17beta-estradiol.",
"index": 190,
"smiles": "CC12CCC3c4ccc(O)cc4C(=NOCC(=O)O)CC3C1CCC2O",
"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][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][Branch2][=C][Branch2][Ring2][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Branch1][C][O][C][Ring1][=N][=C][Ring2][Ring1][Ring1][O][C][C][Ring2][Ring2][C][=C][Ring2][Ring2][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 dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol, an organooxygen heterocyclic antibiotic and a naphtho-gamma-pyrone. It is a conjugate acid of an aurasperone A(2-).",
"style": "rule"
}
|
{
"description": "The molecule is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol, an organooxygen heterocyclic antibiotic and a naphtho-gamma-pyrone. It is a conjugate acid of an aurasperone A(2-).",
"index": 191,
"smiles": "COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)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][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][Branch1][C][O][C][Cl]\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 C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug and an epitope. It is a member of imidazoles, a C-nitro compound, a secondary alcohol and an organochlorine compound.",
"style": "rule"
}
|
{
"description": "The molecule is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug and an epitope. It is a member of imidazoles, a C-nitro compound, a secondary alcohol and an organochlorine compound.",
"index": 192,
"smiles": "Cc1ncc([N+](=O)[O-])n1CC(O)CCl",
"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][Ring1][C][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 benzenes that is benzene substituted by a decan-3-yl group. It has a role as a metabolite.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of benzenes that is benzene substituted by a decan-3-yl group. It has a role as a metabolite.",
"index": 193,
"smiles": "CCCCCCCC(CC)c1ccccc1",
"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][/C][=C][Branch1][C][C][\\C][=C][\\C][=C][Branch1][C][C][\\C][=C][\\C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][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 retinyl ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 13-cis-retinol. It derives from a 13-cis-retinol.",
"style": "rule"
}
|
{
"description": "The molecule is a retinyl ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 13-cis-retinol. It derives from a 13-cis-retinol.",
"index": 194,
"smiles": "CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(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][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 an alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a sarcosine.",
"style": "rule"
}
|
{
"description": "The molecule is an alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a sarcosine.",
"index": 195,
"smiles": "CNCC(=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][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C@@H1][C@H1][Branch1][Ring1][O][C][C][C][=Branch1][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][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 pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, a secondary alcohol, an organic heterotricyclic compound, a pseudoguaianolide and an ether.",
"style": "rule"
}
|
{
"description": "The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, a secondary alcohol, an organic heterotricyclic compound, a pseudoguaianolide and an ether.",
"index": 196,
"smiles": "C=C1C(=O)OC2CC(C)C3C(OC)CC(=O)C3(C)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@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][N][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 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as an abortifacient, a contraceptive drug, a synthetic oral contraceptive and a hormone antagonist. It derives from a hydride of an estrane.",
"style": "rule"
}
|
{
"description": "The molecule is a 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as an abortifacient, a contraceptive drug, a synthetic oral contraceptive and a hormone antagonist. It derives from a hydride of an estrane.",
"index": 197,
"smiles": "CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C",
"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][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][O][C][=Ring1][O][C][=C][Ring1][#C][N][Ring2][Ring1][=Branch2][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O].[C][C][NH1+1][Branch1][Ring1][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 methanesulfonate salt, a pyrrolidinone and an organic heterotricyclic compound. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 430(1-).",
"style": "rule"
}
|
{
"description": "The molecule is a methanesulfonate salt, a pyrrolidinone and an organic heterotricyclic compound. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 430(1-).",
"index": 198,
"smiles": "CC1(C)C=C(CS(=O)(=O)[O-])c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O.CC[NH+](CC)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][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][=C][C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][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 an androstanoid having a double bond at C-5, an oxo group at C-3 and a hydroxy group with beta-configuration at C-17. It is an androstanoid, a C19-steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(5)-steroid.",
"style": "rule"
}
|
{
"description": "The molecule is an androstanoid having a double bond at C-5, an oxo group at C-3 and a hydroxy group with beta-configuration at C-17. It is an androstanoid, a C19-steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(5)-steroid.",
"index": 199,
"smiles": "CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)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][C][N][Ring1][=Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][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 member of the class of piperidines that is 2-methylpiperidine in which the hydrogen attached to the nitrogen is replaced by a 3-[(3,4-dichlorobenzoyl)oxy]propyl group. It is a member of piperidines, a tertiary amino compound, a benzoate ester and a dichlorobenzene. It derives from a 3,4-dichlorobenzoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of piperidines that is 2-methylpiperidine in which the hydrogen attached to the nitrogen is replaced by a 3-[(3,4-dichlorobenzoyl)oxy]propyl group. It is a member of piperidines, a tertiary amino compound, a benzoate ester and a dichlorobenzene. It derives from a 3,4-dichlorobenzoic acid.",
"index": 200,
"smiles": "CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1",
"split": "train"
}
|
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