data_source
stringclasses 2
values | prompt
listlengths 1
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stringclasses 1
value | reward_model
dict | extra_info
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][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a tripeptide composed of three L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline.",
"style": "rule"
}
|
{
"description": "The molecule is a tripeptide composed of three L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline.",
"index": 201,
"smiles": "O=C(O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1",
"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][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 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group. It has a role as a metabolite and a mouse metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-hydroxyglutarate(1-) and a 2-hydroxyglutarate.",
"style": "rule"
}
|
{
"description": "The molecule is a 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group. It has a role as a metabolite and a mouse metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-hydroxyglutarate(1-) and a 2-hydroxyglutarate.",
"index": 202,
"smiles": "O=C(O)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: [N][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 diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has a role as an Escherichia coli metabolite. It is a diamino acid, a beta-amino acid, a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a propionic acid. It is a conjugate acid of a 3-aminoalaninate. It is a tautomer of a 3-aminoalanine zwitterion.",
"style": "rule"
}
|
{
"description": "The molecule is a diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has a role as an Escherichia coli metabolite. It is a diamino acid, a beta-amino acid, a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a propionic acid. It is a conjugate acid of a 3-aminoalaninate. It is a tautomer of a 3-aminoalanine zwitterion.",
"index": 203,
"smiles": "NCC(N)C(=O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][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][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 having a sulfo group at the 3-position on the galactose ring and tetracosanoyl as the N-acyl group. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine(1-).",
"style": "rule"
}
|
{
"description": "The molecule is a D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and tetracosanoyl as the N-acyl group. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine(1-).",
"index": 204,
"smiles": "CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC",
"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 a hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2Z,4E). It is a hexadienedioic acid and a 2-hydroxydicarboxylic acid. It derives from a muconic acid. It is a conjugate acid of a (2Z,4E)-2-hydroxymuconate(2-).",
"style": "rule"
}
|
{
"description": "The molecule is a hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2Z,4E). It is a hexadienedioic acid and a 2-hydroxydicarboxylic acid. It derives from a muconic acid. It is a conjugate acid of a (2Z,4E)-2-hydroxymuconate(2-).",
"index": 205,
"smiles": "O=C(O)C=CC=C(O)C(=O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [N][C][C][=C][N][Branch2][Branch1][P][C@@H1][O][C@H1][Branch2][Branch1][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][N][C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][N][C@H1][Ring1][N][C][Branch1][C][S-1][=C][Ring1][P][S-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C][=Branch1][C][=O][N][=Ring2][Ring2][O].[O][=Mo+2][=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 molybdopterin dinucleotide in which the other nucleobase is cytosine and the coordinated molybdenum species is MoO2. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor.",
"style": "rule"
}
|
{
"description": "The molecule is a molybdopterin dinucleotide in which the other nucleobase is cytosine and the coordinated molybdenum species is MoO2. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor.",
"index": 206,
"smiles": "Nc1ccn(C2OC(COP(=O)(O)OP(=O)(O)OCC3OC4Nc5nc(N)[nH]c(=O)c5NC4C([S-])=C3[S-])C(O)C2O)c(=O)n1.O=[Mo+2]=O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C][C@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][=N][/C][Branch1][C][C][=C][/C][C][C][Branch1][C][C][C][C@@H1][Ring1][S][O][C][C][=C][Ring2][Ring1][=N]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has a role as an angiogenesis inhibitor. It is an enoate ester and an aldehyde. It derives from a fumagalone, a (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde and a 4-methoxycinnamic acid.",
"style": "rule"
}
|
{
"description": "The molecule is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has a role as an angiogenesis inhibitor. It is an enoate ester and an aldehyde. It derives from a fumagalone, a (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde and a 4-methoxycinnamic acid.",
"index": 207,
"smiles": "COc1ccc(C=CC(=O)OC2CCC(C=O)C(C(C)=CCCC(C)C)C2OC)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][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Ring2][Ring1][#Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a citrate salt that is the dihydrogen citrate salt of deptropamine. It has a role as a muscarinic antagonist, a H1-receptor antagonist and a parasympatholytic. It contains a deptropine.",
"style": "rule"
}
|
{
"description": "The molecule is a citrate salt that is the dihydrogen citrate salt of deptropamine. It has a role as a muscarinic antagonist, a H1-receptor antagonist and a parasympatholytic. It contains a deptropine.",
"index": 208,
"smiles": "CN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2.O=C(O)CC(O)(CC(=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][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch1][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin. It is a hexahydroxyflavanone, a 3',5'-dihydroxyflavanone, a secondary alpha-hydroxy ketone, a member of 4'-hydroxyflavanones and a member of dihydroflavonols. It derives from a myricetin.",
"style": "rule"
}
|
{
"description": "The molecule is a hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin. It is a hexahydroxyflavanone, a 3',5'-dihydroxyflavanone, a secondary alpha-hydroxy ketone, a member of 4'-hydroxyflavanones and a member of dihydroflavonols. It derives from a myricetin.",
"index": 209,
"smiles": "O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)c(O)c2)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][S][C][C][C][C][C][C@H1][Branch1][Ring1][N][O][C][=Branch1][C][=O][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytrihomomethioninate. It is a conjugate base of a N-hydroxy-L-trihomomethionine.",
"style": "rule"
}
|
{
"description": "The molecule is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytrihomomethioninate. It is a conjugate base of a N-hydroxy-L-trihomomethionine.",
"index": 210,
"smiles": "CSCCCCCC(NO)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][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][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 tertiary alcohol that is butan-2-ol substituted by a 4-chlorophenyl group at position 2, a cyclopropyl group at position 3 and a 1H-1,2,4-triazol-1-yl group at position 1. It is a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles and a member of cyclopropanes.",
"style": "rule"
}
|
{
"description": "The molecule is a tertiary alcohol that is butan-2-ol substituted by a 4-chlorophenyl group at position 2, a cyclopropyl group at position 3 and a 1H-1,2,4-triazol-1-yl group at position 1. It is a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles and a member of cyclopropanes.",
"index": 211,
"smiles": "CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)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@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=N][C][=Branch1][O][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][C@][Branch1][C][C][N-1][/C][=Branch2][Branch1][=C][=C][\\C][=N][/C][=Branch2][Ring1][S][=C][\\N-1][/C][=Branch1][Branch1][=C][-\\Ring2][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Ring1][O][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][O][C][C][=Branch1][C][=O][O-1].[Co]\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 precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5B.",
"style": "rule"
}
|
{
"description": "The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5B.",
"index": 212,
"smiles": "CC12CC3=C(CCC(=O)[O-])C(C)(CC(=O)[O-])C(=N3)C=C3[N-]C(=C4N=C(C=C([N-]1)C(CCC(=O)[O-])=C2CC(=O)[O-])C(C)(CCC(=O)[O-])C4CC(=O)[O-])C(C)(CC(=O)[O-])C3CCC(=O)[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@@][Branch1][Ring1][C][O][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][N][C][Ring2][Ring2][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 pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 23 and 29. It has been isolated from the stem bark of Kalopanax pictus. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.",
"style": "rule"
}
|
{
"description": "The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 23 and 29. It has been isolated from the stem bark of Kalopanax pictus. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.",
"index": 213,
"smiles": "CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=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 an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is a member of benzaldehydes and a member of phenyl acetates.",
"style": "rule"
}
|
{
"description": "The molecule is an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is a member of benzaldehydes and a member of phenyl acetates.",
"index": 214,
"smiles": "CC(=O)Oc1ccc(C=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][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][NH1][C][Branch2][Ring2][N][C][C][NH1][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][=Branch1][C][=O][C][/C][Ring1][Branch2][=C][/NH2+1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Ring1][C][C][C][=Ring2][Ring1][S][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is the linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3. It is a conjugate base of a dinoflagellate luciferin. It is a conjugate acid of a dinoflagellate luciferin(2-).",
"style": "rule"
}
|
{
"description": "The molecule is the linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3. It is a conjugate base of a dinoflagellate luciferin. It is a conjugate acid of a dinoflagellate luciferin(2-).",
"index": 215,
"smiles": "C=CC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)CC3=C2[NH2+]C(C(=O)[O-])C(C)C2CCC(=O)[O-])c(CC)c1C",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C@@H1][Branch1][C][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C@H1][Branch1][C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][=Branch1][=Branch2][=O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a cyclodepsipeptide antibiotic, which is isolated from the filamentous fungus Aureobasidium pullulans R106 and is toxic to yeast at low concentrations (0.1-0.5 ug/ml). It has a role as an inositol phosphorylceramide synthase inhibitor. It is a cyclodepsipeptide and a peptide antibiotic.",
"style": "rule"
}
|
{
"description": "The molecule is a cyclodepsipeptide antibiotic, which is isolated from the filamentous fungus Aureobasidium pullulans R106 and is toxic to yeast at low concentrations (0.1-0.5 ug/ml). It has a role as an inositol phosphorylceramide synthase inhibitor. It is a cyclodepsipeptide and a peptide antibiotic.",
"index": 216,
"smiles": "CCC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC1=O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][/C][=C][\\C][/C][=C][\\C][C][C][C][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 octadecadienoyl-CoA(4-) resulting from the deprotonation of phosphate and diphosphate functions of linoleoyl-CoA. It is a conjugate base of a linoleoyl-CoA.",
"style": "rule"
}
|
{
"description": "The molecule is an octadecadienoyl-CoA(4-) resulting from the deprotonation of phosphate and diphosphate functions of linoleoyl-CoA. It is a conjugate base of a linoleoyl-CoA.",
"index": 217,
"smiles": "CCCCCC=CCC=CCCCCCCCC(=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][N][N][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=Branch1][O][C][C][O][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][O][C@H1][Branch1][C][C][O][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 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has S-configuration. It has a role as a proherbicide. It is an enantiomer of a (R)-tolpyralate.",
"style": "rule"
}
|
{
"description": "The molecule is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has S-configuration. It has a role as a proherbicide. It is an enantiomer of a (R)-tolpyralate.",
"index": 218,
"smiles": "CCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1OC(C)OC(=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: [OH0][S][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 sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidooxidosulfur(.).",
"style": "rule"
}
|
{
"description": "The molecule is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidooxidosulfur(.).",
"index": 219,
"smiles": "[O]S[O-]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][Branch2][Branch1][Ring1][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][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 cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-).",
"style": "rule"
}
|
{
"description": "The molecule is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-).",
"index": 220,
"smiles": "CC(C(=O)CCC(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][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][C][/C][Branch1][C][C][=C][\\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is dianion of ditrans,polycis-undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-undecaprenyl phosphate.",
"style": "rule"
}
|
{
"description": "The molecule is dianion of ditrans,polycis-undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-undecaprenyl phosphate.",
"index": 221,
"smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])[O-]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][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 amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 6-O-sulfo-beta-D-glucosyl residue attached at the 3-position. It is an amino disaccharide and an oligosaccharide sulfate. It is a conjugate acid of a 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose.",
"style": "rule"
}
|
{
"description": "The molecule is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 6-O-sulfo-beta-D-glucosyl residue attached at the 3-position. It is an amino disaccharide and an oligosaccharide sulfate. It is a conjugate acid of a 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose.",
"index": 222,
"smiles": "CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(COS(=O)(=O)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][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch2][C][C][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 an acetate ester resulting from the formal condensation of the hydroxy group of 15alpha-stemmadenine with the carboxy group of acetic acid. It is a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, a methyl ester and an acetate ester. It is a conjugate base of an O-acetyl-15alpha-stemmadenine(1+).",
"style": "rule"
}
|
{
"description": "The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of 15alpha-stemmadenine with the carboxy group of acetic acid. It is a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, a methyl ester and an acetate ester. It is a conjugate base of an O-acetyl-15alpha-stemmadenine(1+).",
"index": 223,
"smiles": "CC=C1CN2CCc3c([nH]c4ccccc34)C(COC(C)=O)(C(=O)OC)C1CC2",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][O][C@][C][C][C@@][Branch2][Ring1][Ring2][C][C@@H1][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring2][Ring1][Ring2][Branch1][N][C][C][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#C][O][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 morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist.",
"style": "rule"
}
|
{
"description": "The molecule is a morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist.",
"index": 224,
"smiles": "COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5",
"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][O][C][Ring1][Ring1][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 a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA.",
"style": "rule"
}
|
{
"description": "The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA.",
"index": 225,
"smiles": "CCCCCC1OC1CC=CCC=CCC=CCCCC(=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: [N][C][C][C][Branch1][C][Cl][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-lysine derivative that is L-lysine substituted by a chloro group at position 4. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a L-lysine derivative. It is a tautomer of a 4-chloro-L-lysine zwitterion.",
"style": "rule"
}
|
{
"description": "The molecule is an L-lysine derivative that is L-lysine substituted by a chloro group at position 4. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a L-lysine derivative. It is a tautomer of a 4-chloro-L-lysine zwitterion.",
"index": 226,
"smiles": "NCCC(Cl)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][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C@@H1][Branch1][C][O][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C@H1][Branch1][C][O][C][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][Ring1][C][O][C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 6, 11, 22 and 27 respectively (the 6beta,11alpha-stereoisomer). It has been isolated from the mycelium of Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tetrol.",
"style": "rule"
}
|
{
"description": "The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 6, 11, 22 and 27 respectively (the 6beta,11alpha-stereoisomer). It has been isolated from the mycelium of Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tetrol.",
"index": 227,
"smiles": "CC(C)(O)C1CCC2(C)C1CCC1(CO)C2CC(O)C2C3(C)CCCC(C)(C)C3C(O)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@@H1][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C@@H1][Ring1][Branch2][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 the monocarboxylic acid anion formed by loss of a proton from the carboxy group of (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; major microspecies at pH 7.3. It is a conjugate base of a (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.",
"style": "rule"
}
|
{
"description": "The molecule is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; major microspecies at pH 7.3. It is a conjugate base of a (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.",
"index": 228,
"smiles": "CC1(C)C(C=C(Cl)Cl)C1C(=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][S+1][Branch1][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 a sulfonium compound that is the conjugate acid of S-methyl-L-methioninate. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate acid of a S-methyl-L-methioninate. It is a tautomer of a S-methyl-L-methionine zwitterion.",
"style": "rule"
}
|
{
"description": "The molecule is a sulfonium compound that is the conjugate acid of S-methyl-L-methioninate. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate acid of a S-methyl-L-methioninate. It is a tautomer of a S-methyl-L-methionine zwitterion.",
"index": 229,
"smiles": "C[S+](C)CCC(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][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=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 monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(1-oxo-1,3-dihydroisoindol-2-yl)phenyl group. Initially used as an anti-inflammatory and analgesic, it was withdrawn from the market due to causing severe gastrointestinal bleeding. It has been subsequently found to increase production of the survival motor neuron protein. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a monocarboxylic acid, a member of isoindoles and a gamma-lactam. It derives from a propionic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(1-oxo-1,3-dihydroisoindol-2-yl)phenyl group. Initially used as an anti-inflammatory and analgesic, it was withdrawn from the market due to causing severe gastrointestinal bleeding. It has been subsequently found to increase production of the survival motor neuron protein. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a monocarboxylic acid, a member of isoindoles and a gamma-lactam. It derives from a propionic acid.",
"index": 230,
"smiles": "CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=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][Branch1][C][C][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 primary aliphatic amine that is butan-1-amine carrying a methyl substituent at position 3. It has a role as a plant metabolite and a bacterial metabolite.",
"style": "rule"
}
|
{
"description": "The molecule is a primary aliphatic amine that is butan-1-amine carrying a methyl substituent at position 3. It has a role as a plant metabolite and a bacterial metabolite.",
"index": 231,
"smiles": "CC(C)CCN",
"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][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][NH3+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 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine.",
"style": "rule"
}
|
{
"description": "The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine.",
"index": 232,
"smiles": "CCCCCCC=CCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[NH3+]",
"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@][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][C@H1][Branch1][C][O][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 cyanogenic glycoside that is (4R)-4-hydroxycyclopent-2-ene-1-carbonitrile attached to a beta-D-glucopyranosyloxy at position 1. It is a beta-D-glucoside, a cyanogenic glycoside, a monosaccharide derivative and an aliphatic nitrile.",
"style": "rule"
}
|
{
"description": "The molecule is a cyanogenic glycoside that is (4R)-4-hydroxycyclopent-2-ene-1-carbonitrile attached to a beta-D-glucopyranosyloxy at position 1. It is a beta-D-glucoside, a cyanogenic glycoside, a monosaccharide derivative and an aliphatic nitrile.",
"index": 233,
"smiles": "N#CC1(OC2OC(CO)C(O)C(O)C2O)C=CC(O)C1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][N][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][N][=C][Ring1][P][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 dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of an oxidized Watasenia luciferin.",
"style": "rule"
}
|
{
"description": "The molecule is dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of an oxidized Watasenia luciferin.",
"index": 235,
"smiles": "O=C(Cc1ccc(OS(=O)(=O)[O-])cc1)Nc1ncc(-c2ccc(OS(=O)(=O)[O-])cc2)nc1Cc1ccccc1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][NH3+1][O][C][=Branch1][C][=O][C][C][C][/C][=C][\\C][/C][=C][\\C][/C][=C][\\C][=C][\\C][Branch1][C][O][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 an oxidized phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine.",
"style": "rule"
}
|
{
"description": "The molecule is an oxidized phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine.",
"index": 236,
"smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C][C][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 omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 15-hydroxypentadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxypentadecanoyl-CoA.",
"style": "rule"
}
|
{
"description": "The molecule is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 15-hydroxypentadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxypentadecanoyl-CoA.",
"index": 237,
"smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCO",
"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][Branch2][Ring2][N][C@H1][C][C@H1][Branch2][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][O][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][NH1][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 pyrimidine 2'-deoxyribonucleoside 3'-monophosphate that is the mono-(5-bromo-4-chloro-indol-3-yl) ester of thymidine 3'-phosphate. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a thymidine 3'-monophosphate.",
"style": "rule"
}
|
{
"description": "The molecule is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate that is the mono-(5-bromo-4-chloro-indol-3-yl) ester of thymidine 3'-phosphate. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a thymidine 3'-monophosphate.",
"index": 238,
"smiles": "Cc1cn(C2CC(OP(=O)(O)Oc3c[nH]c4ccc(Br)c(Cl)c34)C(CO)O2)c(=O)[nH]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][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dimethylheptanoic acid. It is a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2,6-dimethylheptanoyl-CoA(4-).",
"style": "rule"
}
|
{
"description": "The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dimethylheptanoic acid. It is a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2,6-dimethylheptanoyl-CoA(4-).",
"index": 239,
"smiles": "CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]\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 five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom. It has a role as a reagent. It is a dicarboximide, a pyrrolidinone and an organobromine compound. It derives from a succinimide.",
"style": "rule"
}
|
{
"description": "The molecule is a five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom. It has a role as a reagent. It is a dicarboximide, a pyrrolidinone and an organobromine compound. It derives from a succinimide.",
"index": 240,
"smiles": "O=C1CCC(=O)N1Br",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@H1][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 dihydroceramide in which the ceramide N-acyl group is specified as tricontanoyl. It is a N-acylsphinganine and a N-(ultra-long-chain-acyl)-sphingoid base.",
"style": "rule"
}
|
{
"description": "The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as tricontanoyl. It is a N-acylsphinganine and a N-(ultra-long-chain-acyl)-sphingoid base.",
"index": 241,
"smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(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][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]\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-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-).",
"style": "rule"
}
|
{
"description": "The molecule is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-).",
"index": 242,
"smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC",
"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][C@H1][Branch1][C][C][/C][=C][/C][C@H1][C][O][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][S][S][C][=C][Ring1][Branch1][NH1][C][Ring1][Branch2][=O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][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 organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent, a bacterial metabolite and a marine metabolite. It is an enoate ester, a lactam, a cyclic ether and an organosulfur heterocyclic compound.",
"style": "rule"
}
|
{
"description": "The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent, a bacterial metabolite and a marine metabolite. It is an enoate ester, a lactam, a cyclic ether and an organosulfur heterocyclic compound.",
"index": 243,
"smiles": "CC(=O)C(C)C=CCC1COC(C(O)C(C)=CC(=O)OCCCCCCCC(=O)Nc2c3sscc-3[nH]c2=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][C][C@@H1][Branch1][C][Br][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#Branch2][C][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][Ring1][=C][=C][C][C@@H1][Ring2][Ring1][Ring1][Br]\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 dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6a and 7 and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol.",
"style": "rule"
}
|
{
"description": "The molecule is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6a and 7 and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol.",
"index": 244,
"smiles": "CC1(O)CCC(Br)C(C)(C)C1CCC1(C)C(Br)CC=C2COc3ccc(C(=O)O)cc3CC21",
"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][O][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a leucine derivative in which one of its methyl groups is replaced by trifluoromethyl. It is a leucine derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid. It derives from a leucine.",
"style": "rule"
}
|
{
"description": "The molecule is a leucine derivative in which one of its methyl groups is replaced by trifluoromethyl. It is a leucine derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid. It derives from a leucine.",
"index": 245,
"smiles": "CC(CC(N)C(=O)O)C(F)(F)F",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][N][C][=C][C][Branch1][C][N][=N][C][Ring1][#Branch1][=O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It derives from a cytosine.",
"style": "rule"
}
|
{
"description": "The molecule is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It derives from a cytosine.",
"index": 246,
"smiles": "Cn1ccc(N)nc1=O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][C][C][Branch2][Ring1][O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2][C][=C][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 piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of benzimidazoles and a member of piperidines.",
"style": "rule"
}
|
{
"description": "The molecule is a piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of benzimidazoles and a member of piperidines.",
"index": 247,
"smiles": "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)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][Branch1][C][C][=C][C][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 dihydroxyflavone that is chrysin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.",
"style": "rule"
}
|
{
"description": "The molecule is a dihydroxyflavone that is chrysin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.",
"index": 248,
"smiles": "CC(C)=CCc1c(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][N][C][C][C@][Branch2][Ring2][Ring1][C][=Branch1][S][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][O][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch2][C@@H1][Ring2][Ring1][=Branch1][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 monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It derives from a 16-hydroxytabersonine. It is a conjugate base of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium.",
"style": "rule"
}
|
{
"description": "The molecule is a monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It derives from a 16-hydroxytabersonine. It is a conjugate base of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium.",
"index": 249,
"smiles": "CCC12C=CCN3CCC4(C(=Nc5cc(OC)ccc54)C(O)(C(=O)OC)C1)C32",
"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@H1][C@H1][Branch2][Ring1][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][S][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][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 a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside.",
"style": "rule"
}
|
{
"description": "The molecule is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside.",
"index": 250,
"smiles": "CC(=O)OC1C(OC2C(O)C(CO)OC(OCCCCCN)C2O)OC(C)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][C][=C][Branch2][=Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring2][=Branch1][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][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 biflavonoid resulting from the formal oxidative dimerisation between position 8 of one molecule of 5,7-dihydroxy-4'-methoxyflavone and the 3' position of another. Found in the leaves of Ginkgo biloba, it is a potent inhibitor of matrix metalloproteinase 9 (MMP-9). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor, an antineoplastic agent and a plant metabolite. It is a biflavonoid and an aromatic ether. It derives from a 5,7-dihydroxy-4'-methoxyflavone.",
"style": "rule"
}
|
{
"description": "The molecule is a biflavonoid resulting from the formal oxidative dimerisation between position 8 of one molecule of 5,7-dihydroxy-4'-methoxyflavone and the 3' position of another. Found in the leaves of Ginkgo biloba, it is a potent inhibitor of matrix metalloproteinase 9 (MMP-9). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor, an antineoplastic agent and a plant metabolite. It is a biflavonoid and an aromatic ether. It derives from a 5,7-dihydroxy-4'-methoxyflavone.",
"index": 251,
"smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)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][=N][C][=N][C][N][=C][NH1][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 purine bearing a methyl substituent at position 6. It has a role as an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor.",
"style": "rule"
}
|
{
"description": "The molecule is purine bearing a methyl substituent at position 6. It has a role as an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor.",
"index": 252,
"smiles": "Cc1ncnc2nc[nH]c12",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][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 hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid. It derives from a salicylate. It is a conjugate base of a 6-methylsalicylic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid. It derives from a salicylate. It is a conjugate base of a 6-methylsalicylic acid.",
"index": 253,
"smiles": "Cc1cccc([O-])c1C(=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][=Branch2][Ring2][N][=C][\\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][Ring1][=Branch2][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][C@@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=C][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins.",
"style": "rule"
}
|
{
"description": "The molecule is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins.",
"index": 254,
"smiles": "C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C2CCC(C(C)(C)O)O2)CC(O)CC1O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][Branch1][C][O][C][=N][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring2][Ring1][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 indazoles that is 1H-indazole that is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and carboxy groups, respectively. It has a role as an antispermatogenic agent and an antineoplastic agent. It is a member of indazoles, a dichlorobenzene and a monocarboxylic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of indazoles that is 1H-indazole that is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and carboxy groups, respectively. It has a role as an antispermatogenic agent and an antineoplastic agent. It is a member of indazoles, a dichlorobenzene and a monocarboxylic acid.",
"index": 255,
"smiles": "O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)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: [N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][OH1+1][C][=C][Ring1][#Branch1][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 alpha-amino-acid radical cation. It derives from a tyrosine. It is a conjugate acid of a tyrosinyl radical.",
"style": "rule"
}
|
{
"description": "The molecule is an alpha-amino-acid radical cation. It derives from a tyrosine. It is a conjugate acid of a tyrosinyl radical.",
"index": 256,
"smiles": "NC(Cc1ccc([OH+])cc1)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][=P][Branch1][C][O][Branch1][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 phosphonic acid consisting of ethanol with the phospho group at the 2-position. It derives from a phosphonic acid. It is a conjugate acid of a 2-hydroxyethylphosphonic acid(1-).",
"style": "rule"
}
|
{
"description": "The molecule is a phosphonic acid consisting of ethanol with the phospho group at the 2-position. It derives from a phosphonic acid. It is a conjugate acid of a 2-hydroxyethylphosphonic acid(1-).",
"index": 257,
"smiles": "O=P(O)(O)CCO",
"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+1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][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 the fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA. It has a role as an intercalator and a fluorochrome. It derives from a hydride of a phenanthridine.",
"style": "rule"
}
|
{
"description": "The molecule is the fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA. It has a role as an intercalator and a fluorochrome. It derives from a hydride of a phenanthridine.",
"index": 258,
"smiles": "CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch2][Branch2][S][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch2][Ring1][#C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch2][Branch1][C][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@@H1][Ring2][Ring1][=Branch2][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Branch1][Branch2][C@H1][Ring2][#Branch2][=C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is a conjugate base of a (heptosyl)2-(KDO)2-lipid A.",
"style": "rule"
}
|
{
"description": "The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is a conjugate base of a (heptosyl)2-(KDO)2-lipid A.",
"index": 259,
"smiles": "CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(=O)([O-])[O-])C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(C(=O)[O-])CC(OC3(C(=O)[O-])CC(O)C(O)C(C(O)CO)O3)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)CO)C(O)C(O)C4O)C3O)C(C(O)CO)O2)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][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1].[C][S][=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 methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish. It has a role as a general anaesthetic. It contains a tricaine(1+).",
"style": "rule"
}
|
{
"description": "The molecule is a methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish. It has a role as a general anaesthetic. It contains a tricaine(1+).",
"index": 260,
"smiles": "CCOC(=O)c1cccc(N)c1.CS(=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][=Branch1][C][=O][O][C@H1][/C][=C][Branch1][C][\\C][C][C][/C][=C][Branch1][=Branch1][\\C][=Branch1][C][=O][O][C][C][/C][=C][Branch1][C][\\C][C][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a monocarboxylic acid and a gamma-lactone.",
"style": "rule"
}
|
{
"description": "The molecule is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a monocarboxylic acid and a gamma-lactone.",
"index": 261,
"smiles": "C=C1C(=O)OC2C=C(C)CCC=C(C(=O)O)CCC=C(C)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: [O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=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 member of the class of naphthols that is 2-naphthol carrying an additional bromo substituent at position 6. It is a member of naphthols and an organobromine compound. It derives from a 2-naphthol.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of naphthols that is 2-naphthol carrying an additional bromo substituent at position 6. It is a member of naphthols and an organobromine compound. It derives from a 2-naphthol.",
"index": 262,
"smiles": "Oc1ccc2cc(Br)ccc2c1",
"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][O][C][=N][S][N][=C][Ring1][Branch1][C][=C][C][C][N][Branch1][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 thiadiazoles and a tetrahydropyridine. It has a role as a muscarinic agonist and a serotonergic agonist.",
"style": "rule"
}
|
{
"description": "The molecule is a member of thiadiazoles and a tetrahydropyridine. It has a role as a muscarinic agonist and a serotonergic agonist.",
"index": 263,
"smiles": "CCCCCCOc1nsnc1C1=CCCN(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][C@H1][Branch2][#Branch2][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][Ring2][Ring2][=N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C@@H1][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 32-membered heterodetic cyclic peptide comprising the sequence Cys-Ser-Asn-Leu-Ser-Thr-Cys-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2 cyclised by a disulfide bridge between the two Cys residues at positions 1 and 7. It has a role as a metabolite and a bone density conservation agent. It is a heterodetic cyclic peptide, a polypeptide and a peptide hormone.",
"style": "rule"
}
|
{
"description": "The molecule is a 32-membered heterodetic cyclic peptide comprising the sequence Cys-Ser-Asn-Leu-Ser-Thr-Cys-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2 cyclised by a disulfide bridge between the two Cys residues at positions 1 and 7. It has a role as a metabolite and a bone density conservation agent. It is a heterodetic cyclic peptide, a polypeptide and a peptide hormone.",
"index": 264,
"smiles": "CC(C)CC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CSSCC(N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1)C(C)C)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)O)C(C)O)C(C)O)C(C)O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=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 member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 2 respectively.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 2 respectively.",
"index": 265,
"smiles": "O=S(=O)(O)c1ccccc1S(=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][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][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 carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-5-chloro-N,3-dimethylbenzamide. The first of the anthranilic diamide insecticides, it is a ryanodine receptor activator and is used to protect a wide variety of crops, including corn, cotton, grapes, rice and potatoes. It has a role as a ryanodine receptor agonist. It is an organobromine compound, a member of pyridines, a member of pyrazoles, a pyrazole insecticide, a member of monochlorobenzenes and a secondary carboxamide.",
"style": "rule"
}
|
{
"description": "The molecule is a carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-5-chloro-N,3-dimethylbenzamide. The first of the anthranilic diamide insecticides, it is a ryanodine receptor activator and is used to protect a wide variety of crops, including corn, cotton, grapes, rice and potatoes. It has a role as a ryanodine receptor agonist. It is an organobromine compound, a member of pyridines, a member of pyrazoles, a pyrazole insecticide, a member of monochlorobenzenes and a secondary carboxamide.",
"index": 266,
"smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl",
"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][O][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 an acetate ester resulting from the formal condensation of the hydroxy group of (E)-hex-2-en-1-ol with the carboxy group of acetic acid. It has a role as a plant metabolite and a flavouring agent. It is an acetate ester and an olefinic compound. It derives from an (E)-hex-2-en-1-ol.",
"style": "rule"
}
|
{
"description": "The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of (E)-hex-2-en-1-ol with the carboxy group of acetic acid. It has a role as a plant metabolite and a flavouring agent. It is an acetate ester and an olefinic compound. It derives from an (E)-hex-2-en-1-ol.",
"index": 267,
"smiles": "CCCC=CCOC(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][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][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 an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite and a rat metabolite. It derives from a (15Z)-tetracosenoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite and a rat metabolite. It derives from a (15Z)-tetracosenoic acid.",
"index": 268,
"smiles": "CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(O)C=CCCCCCCCCCCCCC",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][O][C][=Branch1][C][=O][C][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][/C][=C][/C][=N][/C][=Branch2][=Branch1][Ring2][=C][\\C][=N][/C][=Branch2][Ring2][=Branch2][=C][\\C][=N][C][=Branch2][Ring1][#Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring2][#Branch1][Ring2][Ring2][C][N-1][Ring2][Ring1][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring2][O][Branch1][C][C][C][C][=Branch1][C][=O][O].[Co]\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 cobalt-corrinoid heptacarboxylic acid that is produced by Salmonella typhimurium. It has a role as a bacterial metabolite. It is a metalloporphyrin and a cobalt-corrinoid heptacarboxylic acid. It is a conjugate acid of a cobalt(II)-factor IV(6-).",
"style": "rule"
}
|
{
"description": "The molecule is a cobalt-corrinoid heptacarboxylic acid that is produced by Salmonella typhimurium. It has a role as a bacterial metabolite. It is a metalloporphyrin and a cobalt-corrinoid heptacarboxylic acid. It is a conjugate acid of a cobalt(II)-factor IV(6-).",
"index": 269,
"smiles": "CC1OC(=O)CC2(C)C(CCC(=O)O)C3=CC4=NC(=CC5=NC(=CC6=NC(=C(CC(=O)O)C6(C)CCC(=O)O)C12[N-]3)C(CCC(=O)O)=C5CC(=O)O)C(CCC(=O)O)C4(C)CC(=O)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][Branch1][C][C][S][C@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][N][C@H1][Ring2][Ring1][=Branch1][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 thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is a conjugate base of an amoxicilloic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is a conjugate base of an amoxicilloic acid.",
"index": 270,
"smiles": "CC1(C)SC(C(NC(=O)C(N)c2ccc(O)cc2)C(=O)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][C][Branch1][C][C][=C][Ring1][#Branch1][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 dimethylbenzoate in which the two methyl groups are located at positions 2 and 6. It derives from a benzoate. It is a conjugate base of a 2,6-dimethylbenzoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 6. It derives from a benzoate. It is a conjugate base of a 2,6-dimethylbenzoic acid.",
"index": 271,
"smiles": "Cc1cccc(C)c1C(=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][=Branch1][C][=O][N][C][C][S][=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 fatty acid-taurine conjugate derived from dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyltaurine(1-).",
"style": "rule"
}
|
{
"description": "The molecule is a fatty acid-taurine conjugate derived from dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyltaurine(1-).",
"index": 272,
"smiles": "CCCCCCCCCCCC(=O)NCCS(=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: [N][#C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine.",
"style": "rule"
}
|
{
"description": "The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine.",
"index": 273,
"smiles": "N#CCC([NH3+])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: [N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][=C][C][=C][C][=C][Ring1][=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 acridinium ion resulting from the protonation of the ring nitrogen of 9-aminoacridine. The major species at pH 7.3. It is a conjugate acid of a 9-aminoacridine.",
"style": "rule"
}
|
{
"description": "The molecule is an acridinium ion resulting from the protonation of the ring nitrogen of 9-aminoacridine. The major species at pH 7.3. It is a conjugate acid of a 9-aminoacridine.",
"index": 274,
"smiles": "Nc1c2ccccc2[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: [C][C][Branch1][C][C][N][Branch1][C][OH0][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N+1][Branch1][C][O-1][C][Ring1][P][Branch1][C][C][C].[K+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 potassium salt having 2-(4-carboxylatophenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide as the counterion. It has a role as a radical scavenger and an apoptosis inhibitor. It is a potassium salt and an organic radical. It contains a carboxylato-PTIO.",
"style": "rule"
}
|
{
"description": "The molecule is a potassium salt having 2-(4-carboxylatophenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide as the counterion. It has a role as a radical scavenger and an apoptosis inhibitor. It is a potassium salt and an organic radical. It contains a carboxylato-PTIO.",
"index": 275,
"smiles": "CC1(C)N([O])C(c2ccc(C(=O)[O-])cc2)=[N+]([O-])C1(C)C.[K+]",
"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@@H1][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O][C@@H1][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 an inositol phosphate oxoanion obtained by deprotonation of the four phosphate OH groups of 1D-myo-inositol 3,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,5-bisphosphate.",
"style": "rule"
}
|
{
"description": "The molecule is an inositol phosphate oxoanion obtained by deprotonation of the four phosphate OH groups of 1D-myo-inositol 3,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,5-bisphosphate.",
"index": 276,
"smiles": "O=P([O-])([O-])OC1C(O)C(O)C(O)C(OP(=O)([O-])[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][Branch1][Branch1][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][C@H1][Branch1][C][O][C][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 an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, a member of phenols and an aromatic ether.",
"style": "rule"
}
|
{
"description": "The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, a member of phenols and an aromatic ether.",
"index": 277,
"smiles": "CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(O)cc1OC)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: [C][O][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][F][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 tetrapeptide consisting of Fmoc-L-aspartic acid 4-methyl ester, methyl L-alpha-glutamic acid 5-methyl ester, L-valine and the fluoromethyl ketone derived from the 1-carboxy group of L-aspartic acid 4-methyl ester coupled in sequence. It is a specific, irreversible caspase-3 inhibitor that also shows potent inhibition of caspase-6, caspase-7, caspase-8, and caspase-10. It has a role as an apoptosis inhibitor, an EC 3.4.22.56 (caspase-3) inhibitor and a neuroprotective agent.",
"style": "rule"
}
|
{
"description": "The molecule is a tetrapeptide consisting of Fmoc-L-aspartic acid 4-methyl ester, methyl L-alpha-glutamic acid 5-methyl ester, L-valine and the fluoromethyl ketone derived from the 1-carboxy group of L-aspartic acid 4-methyl ester coupled in sequence. It is a specific, irreversible caspase-3 inhibitor that also shows potent inhibition of caspase-6, caspase-7, caspase-8, and caspase-10. It has a role as an apoptosis inhibitor, an EC 3.4.22.56 (caspase-3) inhibitor and a neuroprotective agent.",
"index": 278,
"smiles": "COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][C][C][C][Branch2][Branch1][C][C][/C][=C][Branch1][C][\\C][C][C][/C][=C][Branch1][C][\\C][C][C][/C][=C][Branch1][C][\\C][C][C][/C][=C][Branch1][C][\\C][C][C][/C][=C][Branch1][C][\\C][C][C][/C][=C][Branch1][C][\\C][C][C][C][=C][Branch1][C][C][C][=C][Ring2][Ring2][N][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a 3-demethylubiquinol in which the polyprenyl chain contains 7 prenyl units. It is a member of hydroquinones and a 3-demethylubiquinol.",
"style": "rule"
}
|
{
"description": "The molecule is a 3-demethylubiquinol in which the polyprenyl chain contains 7 prenyl units. It is a member of hydroquinones and a 3-demethylubiquinol.",
"index": 279,
"smiles": "COc1c(O)c(O)c(C)c(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)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][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl phosphate; major species at pH 7.3. It is a conjugate base of a prenyl phosphate.",
"style": "rule"
}
|
{
"description": "The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl phosphate; major species at pH 7.3. It is a conjugate base of a prenyl phosphate.",
"index": 280,
"smiles": "CC(C)=CCOP(=O)([O-])[O-]",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [N][C@@H1][Branch2][Ring2][Ring2][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has a role as a human xenobiotic metabolite and a nephrotoxic agent. It is a glutathione conjugate, an aryl sulfide and a member of hydroquinones. It is a conjugate acid of a 2-(glutathion-S-yl)-1,4-hydroquinone(1-).",
"style": "rule"
}
|
{
"description": "The molecule is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has a role as a human xenobiotic metabolite and a nephrotoxic agent. It is a glutathione conjugate, an aryl sulfide and a member of hydroquinones. It is a conjugate acid of a 2-(glutathion-S-yl)-1,4-hydroquinone(1-).",
"index": 281,
"smiles": "NC(CCC(=O)NC(CSc1cc(O)ccc1O)C(=O)NCC(=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][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Ring1][=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 monocarboxylic acid anion that is the conjugate base of (10aS)-10,10a-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (10aS)-10,10a-dihydrophenazine-1-carboxylic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a monocarboxylic acid anion that is the conjugate base of (10aS)-10,10a-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (10aS)-10,10a-dihydrophenazine-1-carboxylic acid.",
"index": 282,
"smiles": "O=C([O-])C1=CC=CC2=Nc3ccccc3NC12",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][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 an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a 4-oxo monocarboxylic acid and an alicyclic ketone. It is a conjugate acid of a 3-oxocyclopentanecarboxylate.",
"style": "rule"
}
|
{
"description": "The molecule is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a 4-oxo monocarboxylic acid and an alicyclic ketone. It is a conjugate acid of a 3-oxocyclopentanecarboxylate.",
"index": 283,
"smiles": "O=C1CCC(C(=O)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: [N][C@H1][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a dipeptide consisting of a D-gamma-glutamyl residue attached to D-glutamic via a peptide linkage. It is a conjugate acid of a D-gamma-glutamyl-D-glutamate(2-).",
"style": "rule"
}
|
{
"description": "The molecule is a dipeptide consisting of a D-gamma-glutamyl residue attached to D-glutamic via a peptide linkage. It is a conjugate acid of a D-gamma-glutamyl-D-glutamate(2-).",
"index": 284,
"smiles": "NC(CCC(=O)NC(CCC(=O)O)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][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 naphthoic acid that is naphthalene carrying a carboxy group at position 2. It has a role as a xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 2-naphthoate.",
"style": "rule"
}
|
{
"description": "The molecule is a naphthoic acid that is naphthalene carrying a carboxy group at position 2. It has a role as a xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 2-naphthoate.",
"index": 285,
"smiles": "O=C(O)c1ccc2ccccc2c1",
"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][Branch1][C][O][C][=Branch1][C][=O][O-1]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxydecanoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxydecanoic acid.",
"index": 286,
"smiles": "CCCCCCCCC(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][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C].[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][N][C][Ring1][=Branch1][=O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a mixture containing lopinavir and ritonavir. It is a prescription medicine that is used with other antiretroviral medicines to treat Human Immunodeficiency Virus-1 (HIV-1) infection in adults and children 14 days of age and older. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It contains a lopinavir and a ritonavir.",
"style": "rule"
}
|
{
"description": "The molecule is a mixture containing lopinavir and ritonavir. It is a prescription medicine that is used with other antiretroviral medicines to treat Human Immunodeficiency Virus-1 (HIV-1) infection in adults and children 14 days of age and older. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It contains a lopinavir and a ritonavir.",
"index": 287,
"smiles": "CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1.Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=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][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring1][C][O][C][=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 an arenesulfonate that is the conjugate base of 4-(hydroxymethyl)benzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-(hydroxymethyl)benzenesulfonic acid.",
"style": "rule"
}
|
{
"description": "The molecule is an arenesulfonate that is the conjugate base of 4-(hydroxymethyl)benzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-(hydroxymethyl)benzenesulfonic acid.",
"index": 288,
"smiles": "O=S(=O)([O-])c1ccc(CO)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][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][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 an aminobiphenyl that is biphenyl substituted by an amino group at position 4. It has a role as a carcinogenic agent. It derives from a hydride of a biphenyl.",
"style": "rule"
}
|
{
"description": "The molecule is an aminobiphenyl that is biphenyl substituted by an amino group at position 4. It has a role as a carcinogenic agent. It derives from a hydride of a biphenyl.",
"index": 289,
"smiles": "Nc1ccc(-c2ccccc2)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][Branch1][C][O][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O][O][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 D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position. It is a conjugate acid of a 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-).",
"style": "rule"
}
|
{
"description": "The molecule is a D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position. It is a conjugate acid of a 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-).",
"index": 290,
"smiles": "O=C(O)C1=CC(O)C(O)C(OC2C(C(=O)O)OC(O)C(O)C2O)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: [O][=C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring2][Ring1][Branch1][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a keto-disaccharide that is beta-D-galactosyl-(1->4)-beta-D-glucose in which the hydroxy group at position 3 of the galactosyl moiety has been oxidised to the corresponding ketone. It has a role as a mouse metabolite.",
"style": "rule"
}
|
{
"description": "The molecule is a keto-disaccharide that is beta-D-galactosyl-(1->4)-beta-D-glucose in which the hydroxy group at position 3 of the galactosyl moiety has been oxidised to the corresponding ketone. It has a role as a mouse metabolite.",
"index": 291,
"smiles": "O=C1C(O)C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C1O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [O][=C][Branch1][C][O][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Branch2][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][O][C@H1][Ring2][Ring1][N][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring2][N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][Ring2][Branch1][#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 heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin tetrasaccharide, an amino tetrasaccharide and an oligosaccharide sulfate.",
"style": "rule"
}
|
{
"description": "The molecule is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin tetrasaccharide, an amino tetrasaccharide and an oligosaccharide sulfate.",
"index": 292,
"smiles": "O=C(O)C1=CC(O)C(OS(=O)(=O)O)C(OC2C(COS(=O)(=O)O)OC(OC3C(C(=O)O)OC(OC4C(CO)OC(O)C(NS(=O)(=O)O)C4O)C(OS(=O)(=O)O)C3O)C(NS(=O)(=O)O)C2O)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][C][C][C][C][C][C][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 resulting from the formal condensation of the carboxy group of oleic acid with methanol. It derives from an oleic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol. It derives from an oleic acid.",
"index": 293,
"smiles": "CCCCCCCCC=CCCCCCCCC(=O)OC",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#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][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][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 glycosyl alditol derivative that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been glycosylated by an alpha-L-fucopyranosyl-(1->2) beta-D-galactopyranosyl group. It is an O-acyl carbohydrate and a glycosyl alditol derivative.",
"style": "rule"
}
|
{
"description": "The molecule is a glycosyl alditol derivative that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been glycosylated by an alpha-L-fucopyranosyl-(1->2) beta-D-galactopyranosyl group. It is an O-acyl carbohydrate and a glycosyl alditol derivative.",
"index": 294,
"smiles": "CC(=O)NC(CO)C(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)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][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][Ring2][Ring2][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 bianthracenes resulting from the oxidative dimerisation of emodin between position 4 of one molecule and position 5 of the other. It derives from an emodin.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of bianthracenes resulting from the oxidative dimerisation of emodin between position 4 of one molecule and position 5 of the other. It derives from an emodin.",
"index": 295,
"smiles": "Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(C)cc(O)c3c1C(=O)c1cc(O)cc(O)c1C3=O)C2=O",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=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 resorcinol substituted at position 5 by a pentadecyl chain. It has a role as an EC 1.1.5.3 (glycerol-3-phosphate dehydrogenase) inhibitor.",
"style": "rule"
}
|
{
"description": "The molecule is resorcinol substituted at position 5 by a pentadecyl chain. It has a role as an EC 1.1.5.3 (glycerol-3-phosphate dehydrogenase) inhibitor.",
"index": 296,
"smiles": "CCCCCCCCCCCCCCCc1cc(O)cc(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][Branch1][C][C][C][=Branch1][C][=O][N][/C][Ring1][#Branch1][=C][\\C][NH1][C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=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 synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a phenyldiazenyl substituent. It is a member of dipyrrins and an azo compound. It is a tautomer of a 3-[(2E)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-(phenylhydrazono)-2H-pyrrol-3-yl]propanoic acid.",
"style": "rule"
}
|
{
"description": "The molecule is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a phenyldiazenyl substituent. It is a member of dipyrrins and an azo compound. It is a tautomer of a 3-[(2E)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-(phenylhydrazono)-2H-pyrrol-3-yl]propanoic acid.",
"index": 297,
"smiles": "C=CC1=C(C)C(=O)NC1=Cc1[nH]c(N=Nc2ccccc2)c(CCC(=O)O)c1C",
"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][C][=Branch1][C][=O][O][C][Branch2][Ring2][N][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring2][Ring2][Ring1][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][C]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a dihydroxyanthraquinone, a methyl ester and a ring assembly.",
"style": "rule"
}
|
{
"description": "The molecule is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a dihydroxyanthraquinone, a methyl ester and a ring assembly.",
"index": 298,
"smiles": "CCC(C)C(=O)OC1(c2ccc3c(c2O)C(=O)c2c(cc(O)c(C(=O)OC)c2C)C3=O)c2cccc(O)c2C(=O)c2c1cc(O)c(C(=O)OC)c2C",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][NH1+1][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O-1][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=N][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 an organic anion that is the conjugate base of tetracycline obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group. It is a conjugate base of a tetracycline and a tetracycline zwitterion.",
"style": "rule"
}
|
{
"description": "The molecule is an organic anion that is the conjugate base of tetracycline obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group. It is a conjugate base of a tetracycline and a tetracycline zwitterion.",
"index": 299,
"smiles": "C[NH+](C)C1C(=O)C(C(N)=O)=C([O-])C2(O)C(=O)C3=C([O-])c4c(O)cccc4C(C)(O)C3CC12",
"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][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][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 pyridinecarboxamide resulting from the formal condensation of the carboxy group of 6-(m-trifluoromethylphenoxy)picolinic acid with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a pyridinecarboxamide, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of monofluorobenzenes.",
"style": "rule"
}
|
{
"description": "The molecule is a pyridinecarboxamide resulting from the formal condensation of the carboxy group of 6-(m-trifluoromethylphenoxy)picolinic acid with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a pyridinecarboxamide, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of monofluorobenzenes.",
"index": 300,
"smiles": "O=C(Nc1ccc(F)cc1)c1cccc(Oc2cccc(C(F)(F)F)c2)n1",
"split": "train"
}
|
CHEMBL/mol2desc
|
[
{
"content": "You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a molecule based on its SELFIES representation.\n\n### Example:\nMolecular SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\\C][C][=O]\nAnswer: <answer> The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-). </answer>\n\n### Now try this:\nMolecule SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]\nThink step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:\n<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer> Do not use <|...|> or other formats. ",
"role": "user"
}
] |
molecule
|
{
"ground_truth": "The molecule is an N-acylglycine that has octanoyl as the acyl group. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from an octanoic acid and a glycine. It is a conjugate acid of a N-octanoylglycinate.",
"style": "rule"
}
|
{
"description": "The molecule is an N-acylglycine that has octanoyl as the acyl group. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from an octanoic acid and a glycine. It is a conjugate acid of a N-octanoylglycinate.",
"index": 301,
"smiles": "CCCCCCCC(=O)NCC(=O)O",
"split": "train"
}
|
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