kguo2/output_dir
Text Generation
•
Updated
•
5
Dataset Viewer
target_smiles
stringlengths 13
102
| prompt
listlengths 2
2
|
|---|---|
COC(=O)CNC(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C18H22N4O5S\n* Degree of Unsaturation (DoU): 10.0\n* Spectral Hints: δ 14.0 (1C, s), 24.3 (1C, s), 25.5 (2C, s), 42.0 (1C, s), 45.8 (2C, s), 47.3 (1C, s), 52.1 (1C, s), 113.4 (1C, s), 116.6 (1C, s), 142.2 (1C, s), 147.1 (1C, s), 154.7 (1C, s), 156.5 (1C, s), 160.1 (1C, s), 169.7 (1C, s), 170.5 (1C, s), δ 1.39-1.67 (6H, 1.47 (dtt, J = 12.2, 6.6, 2.7 Hz), 1.58 (ddddd, J = 12.6, 6.8, 6.6, 2.8, 2.7 Hz)), 2.41 (3H, s), 3.36 (4H, ddd, J = 15.4, 6.8, 2.8 Hz), 3.64-3.80 (5H, 3.69 (s), 3.75 (s)), 4.75 (2H, s), 8.56 (1H, s)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (10.0) constrains possibilities.\n * Explain how the spectral hints (δ 14.0 (1C, s), 24.3 (1C, s), 25.5 (2C, s), 42.0 (1C, s), 45.8 (2C, s), 47.3 (1C, s), 52.1 (1C, s), 113.4 (1C, s), 116.6 (1C, s), 142.2 (1C, s), 147.1 (1C, s), 154.7 (1C, s), 156.5 (1C, s), 160.1 (1C, s), 169.7 (1C, s), 170.5 (1C, s), δ 1.39-1.67 (6H, 1.47 (dtt, J = 12.2, 6.6, 2.7 Hz), 1.58 (ddddd, J = 12.6, 6.8, 6.6, 2.8, 2.7 Hz)), 2.41 (3H, s), 3.36 (4H, ddd, J = 15.4, 6.8, 2.8 Hz), 3.64-3.80 (5H, 3.69 (s), 3.75 (s)), 4.75 (2H, s), 8.56 (1H, s)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C18H22N4O5S\nDoU: 10.0\nSpectral Hints: δ 14.0 (1C, s), 24.3 (1C, s), 25.5 (2C, s), 42.0 (1C, s), 45.8 (2C, s), 47.3 (1C, s), 52.1 (1C, s), 113.4 (1C, s), 116.6 (1C, s), 142.2 (1C, s), 147.1 (1C, s), 154.7 (1C, s), 156.5 (1C, s), 160.1 (1C, s), 169.7 (1C, s), 170.5 (1C, s), δ 1.39-1.67 (6H, 1.47 (dtt, J = 12.2, 6.6, 2.7 Hz), 1.58 (ddddd, J = 12.6, 6.8, 6.6, 2.8, 2.7 Hz)), 2.41 (3H, s), 3.36 (4H, ddd, J = 15.4, 6.8, 2.8 Hz), 3.64-3.80 (5H, 3.69 (s), 3.75 (s)), 4.75 (2H, s), 8.56 (1H, s)",
"role": "user"
}
] |
COc1ccc(F)cc1NC(=O)N1CCO[C@H](c2ccc(C)o2)C1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C17H19FN2O4\n* Degree of Unsaturation (DoU): 9.0\n* Spectral Hints: δ 13.8 (1C, s), 47.2 (1C, s), 53.2 (1C, s), 56.0 (1C, s), 67.0 (1C, s), 75.1 (1C, s), 107.9 (1C, s), 108.7 (1C, s), 111.8-111.9 (2C, 111.8 (s), 111.8 (s)), 116.0 (1C, s), 119.3 (1C, s), 148.4 (1C, s), 152.3 (1C, s), 156.3 (1C, s), 157.3 (1C, s), 161.8 (1C, s), δ 2.26 (3H, s), 3.36-3.86 (9H, 3.44 (ddd, J = 14.4, 3.3, 2.4 Hz), 3.58 (ddd, J = 14.3, 3.2, 2.4 Hz), 3.61 (dd, J = 13.9, 3.3 Hz), 3.66 (dd, J = 13.9, 10.2 Hz), 3.67 (ddd, J = 14.4, 10.2, 3.2 Hz), 3.73 (ddd, J = 14.3, 10.2, 3.3 Hz), 3.81 (s)), 4.54 (1H, dd, J = 10.2, 3.3 Hz), 6.02-6.20 (2H, 6.08 (d, J = 3.5 Hz), 6.15 (d, J = 3.5 Hz)), 6.71 (1H, dd, J = 8.6, 0.5 Hz), 7.07 (1H, dd, J = 8.6, 1.8 Hz), 7.67 (1H, dd, J = 1.8, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (9.0) constrains possibilities.\n * Explain how the spectral hints (δ 13.8 (1C, s), 47.2 (1C, s), 53.2 (1C, s), 56.0 (1C, s), 67.0 (1C, s), 75.1 (1C, s), 107.9 (1C, s), 108.7 (1C, s), 111.8-111.9 (2C, 111.8 (s), 111.8 (s)), 116.0 (1C, s), 119.3 (1C, s), 148.4 (1C, s), 152.3 (1C, s), 156.3 (1C, s), 157.3 (1C, s), 161.8 (1C, s), δ 2.26 (3H, s), 3.36-3.86 (9H, 3.44 (ddd, J = 14.4, 3.3, 2.4 Hz), 3.58 (ddd, J = 14.3, 3.2, 2.4 Hz), 3.61 (dd, J = 13.9, 3.3 Hz), 3.66 (dd, J = 13.9, 10.2 Hz), 3.67 (ddd, J = 14.4, 10.2, 3.2 Hz), 3.73 (ddd, J = 14.3, 10.2, 3.3 Hz), 3.81 (s)), 4.54 (1H, dd, J = 10.2, 3.3 Hz), 6.02-6.20 (2H, 6.08 (d, J = 3.5 Hz), 6.15 (d, J = 3.5 Hz)), 6.71 (1H, dd, J = 8.6, 0.5 Hz), 7.07 (1H, dd, J = 8.6, 1.8 Hz), 7.67 (1H, dd, J = 1.8, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C17H19FN2O4\nDoU: 9.0\nSpectral Hints: δ 13.8 (1C, s), 47.2 (1C, s), 53.2 (1C, s), 56.0 (1C, s), 67.0 (1C, s), 75.1 (1C, s), 107.9 (1C, s), 108.7 (1C, s), 111.8-111.9 (2C, 111.8 (s), 111.8 (s)), 116.0 (1C, s), 119.3 (1C, s), 148.4 (1C, s), 152.3 (1C, s), 156.3 (1C, s), 157.3 (1C, s), 161.8 (1C, s), δ 2.26 (3H, s), 3.36-3.86 (9H, 3.44 (ddd, J = 14.4, 3.3, 2.4 Hz), 3.58 (ddd, J = 14.3, 3.2, 2.4 Hz), 3.61 (dd, J = 13.9, 3.3 Hz), 3.66 (dd, J = 13.9, 10.2 Hz), 3.67 (ddd, J = 14.4, 10.2, 3.2 Hz), 3.73 (ddd, J = 14.3, 10.2, 3.3 Hz), 3.81 (s)), 4.54 (1H, dd, J = 10.2, 3.3 Hz), 6.02-6.20 (2H, 6.08 (d, J = 3.5 Hz), 6.15 (d, J = 3.5 Hz)), 6.71 (1H, dd, J = 8.6, 0.5 Hz), 7.07 (1H, dd, J = 8.6, 1.8 Hz), 7.67 (1H, dd, J = 1.8, 0.5 Hz)",
"role": "user"
}
] |
COc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc1OC | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C18H15BrN2O4S\n* Degree of Unsaturation (DoU): 12.0\n* Spectral Hints: δ 35.5 (1C, s), 55.9 (1C, s), 56.0 (1C, s), 111.8 (1C, s), 114.8 (1C, s), 127.7 (1C, s), 128.0 (1C, s), 128.7 (1C, s), 129.8 (2C, s), 130.0 (1C, s), 132.0 (2C, s), 148.5 (1C, s), 148.7 (1C, s), 163.0 (1C, s), 164.2 (1C, s), 193.5 (1C, s), δ 3.74-3.97 (8H, 3.79 (s), 3.88 (s), 3.92 (s)), 7.05 (1H, dd, J = 8.6, 0.5 Hz), 7.39 (1H, dd, J = 1.6, 0.5 Hz), 7.51-7.72 (3H, 7.58 (dd, J = 8.6, 1.6 Hz), 7.66 (ddd, J = 8.7, 1.3, 0.5 Hz)), 7.93 (2H, ddd, J = 8.7, 1.8, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (12.0) constrains possibilities.\n * Explain how the spectral hints (δ 35.5 (1C, s), 55.9 (1C, s), 56.0 (1C, s), 111.8 (1C, s), 114.8 (1C, s), 127.7 (1C, s), 128.0 (1C, s), 128.7 (1C, s), 129.8 (2C, s), 130.0 (1C, s), 132.0 (2C, s), 148.5 (1C, s), 148.7 (1C, s), 163.0 (1C, s), 164.2 (1C, s), 193.5 (1C, s), δ 3.74-3.97 (8H, 3.79 (s), 3.88 (s), 3.92 (s)), 7.05 (1H, dd, J = 8.6, 0.5 Hz), 7.39 (1H, dd, J = 1.6, 0.5 Hz), 7.51-7.72 (3H, 7.58 (dd, J = 8.6, 1.6 Hz), 7.66 (ddd, J = 8.7, 1.3, 0.5 Hz)), 7.93 (2H, ddd, J = 8.7, 1.8, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C18H15BrN2O4S\nDoU: 12.0\nSpectral Hints: δ 35.5 (1C, s), 55.9 (1C, s), 56.0 (1C, s), 111.8 (1C, s), 114.8 (1C, s), 127.7 (1C, s), 128.0 (1C, s), 128.7 (1C, s), 129.8 (2C, s), 130.0 (1C, s), 132.0 (2C, s), 148.5 (1C, s), 148.7 (1C, s), 163.0 (1C, s), 164.2 (1C, s), 193.5 (1C, s), δ 3.74-3.97 (8H, 3.79 (s), 3.88 (s), 3.92 (s)), 7.05 (1H, dd, J = 8.6, 0.5 Hz), 7.39 (1H, dd, J = 1.6, 0.5 Hz), 7.51-7.72 (3H, 7.58 (dd, J = 8.6, 1.6 Hz), 7.66 (ddd, J = 8.7, 1.3, 0.5 Hz)), 7.93 (2H, ddd, J = 8.7, 1.8, 0.5 Hz)",
"role": "user"
}
] |
C[C@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@](C)(O)[C@](C)(O)[C@@]1(C)O | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C18H23BrClNO6\n* Degree of Unsaturation (DoU): 7.0\n* Spectral Hints: δ 22.0 (1C, s), 22.2 (1C, s), 29.1-29.3 (2C, 29.2 (s), 29.2 (s)), 63.3 (1C, s), 75.0 (1C, s), 76.0-76.0 (2C, 76.0 (s), 76.0 (s)), 77.4 (1C, s), 111.3 (1C, s), 112.8 (1C, s), 117.2 (1C, s), 121.6 (1C, s), 122.9 (1C, s), 130.9 (1C, s), 135.3 (1C, s), 139.3 (1C, s), 150.5 (1C, s), δ 0.99-1.11 (9H, 1.04 (s), 1.04 (s), 1.06 (s)), 1.34 (3H, s), 3.48 (1H, t, J = 6.7 Hz), 3.87-3.99 (2H, 3.93 (d, J = 6.7 Hz), 3.93 (d, J = 6.7 Hz)), 7.09-7.29 (2H, 7.14 (d, J = 0.5 Hz), 7.23 (d, J = 8.0 Hz)), 7.44 (1H, dd, J = 8.0, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (7.0) constrains possibilities.\n * Explain how the spectral hints (δ 22.0 (1C, s), 22.2 (1C, s), 29.1-29.3 (2C, 29.2 (s), 29.2 (s)), 63.3 (1C, s), 75.0 (1C, s), 76.0-76.0 (2C, 76.0 (s), 76.0 (s)), 77.4 (1C, s), 111.3 (1C, s), 112.8 (1C, s), 117.2 (1C, s), 121.6 (1C, s), 122.9 (1C, s), 130.9 (1C, s), 135.3 (1C, s), 139.3 (1C, s), 150.5 (1C, s), δ 0.99-1.11 (9H, 1.04 (s), 1.04 (s), 1.06 (s)), 1.34 (3H, s), 3.48 (1H, t, J = 6.7 Hz), 3.87-3.99 (2H, 3.93 (d, J = 6.7 Hz), 3.93 (d, J = 6.7 Hz)), 7.09-7.29 (2H, 7.14 (d, J = 0.5 Hz), 7.23 (d, J = 8.0 Hz)), 7.44 (1H, dd, J = 8.0, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C18H23BrClNO6\nDoU: 7.0\nSpectral Hints: δ 22.0 (1C, s), 22.2 (1C, s), 29.1-29.3 (2C, 29.2 (s), 29.2 (s)), 63.3 (1C, s), 75.0 (1C, s), 76.0-76.0 (2C, 76.0 (s), 76.0 (s)), 77.4 (1C, s), 111.3 (1C, s), 112.8 (1C, s), 117.2 (1C, s), 121.6 (1C, s), 122.9 (1C, s), 130.9 (1C, s), 135.3 (1C, s), 139.3 (1C, s), 150.5 (1C, s), δ 0.99-1.11 (9H, 1.04 (s), 1.04 (s), 1.06 (s)), 1.34 (3H, s), 3.48 (1H, t, J = 6.7 Hz), 3.87-3.99 (2H, 3.93 (d, J = 6.7 Hz), 3.93 (d, J = 6.7 Hz)), 7.09-7.29 (2H, 7.14 (d, J = 0.5 Hz), 7.23 (d, J = 8.0 Hz)), 7.44 (1H, dd, J = 8.0, 0.5 Hz)",
"role": "user"
}
] |
O=C(CCCc1nc(-c2cccnc2)no1)N1CCC[C@@H](Cc2ccccc2)C1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C23H26N4O2\n* Degree of Unsaturation (DoU): 13.0\n* Spectral Hints: δ 23.5 (1C, s), 24.2 (1C, s), 27.7 (1C, s), 33.2 (1C, s), 34.6 (1C, s), 36.6 (1C, s), 42.8 (1C, s), 45.8 (1C, s), 53.2 (1C, s), 123.8 (1C, s), 126.7 (1C, s), 127.2 (1C, s), 128.7 (2C, s), 129.0 (2C, s), 130.0 (1C, s), 139.5 (1C, s), 148.7 (1C, s), 151.5 (1C, s), 167.0 (1C, s), 169.7 (1C, s), 179.2 (1C, s), δ 1.42-1.68 (4H, 1.49 (ddt, J = 12.7, 2.9, 2.6 Hz), 1.53 (ddddd, J = 12.2, 3.3, 2.9, 2.7, 2.3 Hz), 1.56 (dtd, J = 12.7, 10.3, 2.7 Hz), 1.59 (dtdd, J = 12.2, 10.2, 3.4, 2.6 Hz)), 1.92-2.04 (2H, 1.98 (quint, J = 7.4 Hz), 1.98 (quint, J = 7.4 Hz)), 2.07-2.25 (3H, 2.15 (ttdd, J = 10.2, 4.7, 3.4, 2.6 Hz), 2.19 (t, J = 7.4 Hz), 2.19 (t, J = 7.4 Hz)), 2.34-2.46 (2H, 2.40 (d, J = 4.7 Hz), 2.40 (d, J = 4.7 Hz)), 2.89-3.01 (2H, 2.95 (t, J = 7.4 Hz), 2.95 (t, J = 7.4 Hz)), 3.20-3.53 (4H, 3.27 (ddd, J = 15.4, 3.4, 2.3 Hz), 3.34 (ddd, J = 15.4, 10.2, 3.3 Hz), 3.41 (dd, J = 14.9, 3.4 Hz), 3.45 (dd, J = 14.9, 10.2 Hz)), 7.11-7.33 (5H, 7.17 (dddd, J = 7.8, 1.3, 1.1, 0.5 Hz), 7.20 (tt, J = 7.7, 1.3 Hz), 7.27 (tdd, J = 7.8, 1.8, 0.5 Hz)), 7.46 (1H, ddd, J = 7.6, 4.7, 0.5 Hz), 8.05 (1H, ddd, J = 7.6, 1.9, 1.6 Hz), 8.60 (1H, dt, J = 4.7, 1.9 Hz), 9.12 (1H, ddd, J = 1.9, 1.6, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (13.0) constrains possibilities.\n * Explain how the spectral hints (δ 23.5 (1C, s), 24.2 (1C, s), 27.7 (1C, s), 33.2 (1C, s), 34.6 (1C, s), 36.6 (1C, s), 42.8 (1C, s), 45.8 (1C, s), 53.2 (1C, s), 123.8 (1C, s), 126.7 (1C, s), 127.2 (1C, s), 128.7 (2C, s), 129.0 (2C, s), 130.0 (1C, s), 139.5 (1C, s), 148.7 (1C, s), 151.5 (1C, s), 167.0 (1C, s), 169.7 (1C, s), 179.2 (1C, s), δ 1.42-1.68 (4H, 1.49 (ddt, J = 12.7, 2.9, 2.6 Hz), 1.53 (ddddd, J = 12.2, 3.3, 2.9, 2.7, 2.3 Hz), 1.56 (dtd, J = 12.7, 10.3, 2.7 Hz), 1.59 (dtdd, J = 12.2, 10.2, 3.4, 2.6 Hz)), 1.92-2.04 (2H, 1.98 (quint, J = 7.4 Hz), 1.98 (quint, J = 7.4 Hz)), 2.07-2.25 (3H, 2.15 (ttdd, J = 10.2, 4.7, 3.4, 2.6 Hz), 2.19 (t, J = 7.4 Hz), 2.19 (t, J = 7.4 Hz)), 2.34-2.46 (2H, 2.40 (d, J = 4.7 Hz), 2.40 (d, J = 4.7 Hz)), 2.89-3.01 (2H, 2.95 (t, J = 7.4 Hz), 2.95 (t, J = 7.4 Hz)), 3.20-3.53 (4H, 3.27 (ddd, J = 15.4, 3.4, 2.3 Hz), 3.34 (ddd, J = 15.4, 10.2, 3.3 Hz), 3.41 (dd, J = 14.9, 3.4 Hz), 3.45 (dd, J = 14.9, 10.2 Hz)), 7.11-7.33 (5H, 7.17 (dddd, J = 7.8, 1.3, 1.1, 0.5 Hz), 7.20 (tt, J = 7.7, 1.3 Hz), 7.27 (tdd, J = 7.8, 1.8, 0.5 Hz)), 7.46 (1H, ddd, J = 7.6, 4.7, 0.5 Hz), 8.05 (1H, ddd, J = 7.6, 1.9, 1.6 Hz), 8.60 (1H, dt, J = 4.7, 1.9 Hz), 9.12 (1H, ddd, J = 1.9, 1.6, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C23H26N4O2\nDoU: 13.0\nSpectral Hints: δ 23.5 (1C, s), 24.2 (1C, s), 27.7 (1C, s), 33.2 (1C, s), 34.6 (1C, s), 36.6 (1C, s), 42.8 (1C, s), 45.8 (1C, s), 53.2 (1C, s), 123.8 (1C, s), 126.7 (1C, s), 127.2 (1C, s), 128.7 (2C, s), 129.0 (2C, s), 130.0 (1C, s), 139.5 (1C, s), 148.7 (1C, s), 151.5 (1C, s), 167.0 (1C, s), 169.7 (1C, s), 179.2 (1C, s), δ 1.42-1.68 (4H, 1.49 (ddt, J = 12.7, 2.9, 2.6 Hz), 1.53 (ddddd, J = 12.2, 3.3, 2.9, 2.7, 2.3 Hz), 1.56 (dtd, J = 12.7, 10.3, 2.7 Hz), 1.59 (dtdd, J = 12.2, 10.2, 3.4, 2.6 Hz)), 1.92-2.04 (2H, 1.98 (quint, J = 7.4 Hz), 1.98 (quint, J = 7.4 Hz)), 2.07-2.25 (3H, 2.15 (ttdd, J = 10.2, 4.7, 3.4, 2.6 Hz), 2.19 (t, J = 7.4 Hz), 2.19 (t, J = 7.4 Hz)), 2.34-2.46 (2H, 2.40 (d, J = 4.7 Hz), 2.40 (d, J = 4.7 Hz)), 2.89-3.01 (2H, 2.95 (t, J = 7.4 Hz), 2.95 (t, J = 7.4 Hz)), 3.20-3.53 (4H, 3.27 (ddd, J = 15.4, 3.4, 2.3 Hz), 3.34 (ddd, J = 15.4, 10.2, 3.3 Hz), 3.41 (dd, J = 14.9, 3.4 Hz), 3.45 (dd, J = 14.9, 10.2 Hz)), 7.11-7.33 (5H, 7.17 (dddd, J = 7.8, 1.3, 1.1, 0.5 Hz), 7.20 (tt, J = 7.7, 1.3 Hz), 7.27 (tdd, J = 7.8, 1.8, 0.5 Hz)), 7.46 (1H, ddd, J = 7.6, 4.7, 0.5 Hz), 8.05 (1H, ddd, J = 7.6, 1.9, 1.6 Hz), 8.60 (1H, dt, J = 4.7, 1.9 Hz), 9.12 (1H, ddd, J = 1.9, 1.6, 0.5 Hz)",
"role": "user"
}
] |
Cn1nc(NC(=O)c2cccc(F)c2)c2c1NC(=O)C[C@@H]2c1ccccc1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C20H17FN4O2\n* Degree of Unsaturation (DoU): 14.0\n* Spectral Hints: δ 35.3 (1C, s), 40.5 (1C, s), 73.2 (1C, s), 113.2 (1C, s), 114.5 (1C, s), 119.1 (1C, s), 123.2 (1C, s), 126.9 (2C, s), 127.8 (1C, s), 128.5 (2C, s), 130.5 (1C, s), 136.9 (1C, s), 138.3 (1C, s), 148.9 (1C, s), 153.9 (1C, s), 162.9 (1C, s), 166.0 (1C, s), 169.9 (1C, s), δ 2.46-2.75 (2H, 2.54 (dd, J = 15.4, 9.6 Hz), 2.68 (dd, J = 15.4, 4.5 Hz)), 3.56 (3H, s), 4.01 (1H, dd, J = 9.6, 4.5 Hz), 7.07-7.33 (6H, 7.13 (ddd, J = 8.2, 1.4, 1.2 Hz), 7.19 (tt, J = 7.7, 1.3 Hz), 7.26 (dddd, J = 7.8, 7.7, 1.9, 0.5 Hz), 7.26 (dtd, J = 7.8, 1.3, 0.5 Hz)), 7.44-7.58 (2H, 7.51 (ddd, J = 8.4, 8.2, 0.4 Hz), 7.50 (ddd, J = 1.9, 1.4, 0.4 Hz)), 7.94 (1H, ddd, J = 8.4, 1.9, 1.2 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (14.0) constrains possibilities.\n * Explain how the spectral hints (δ 35.3 (1C, s), 40.5 (1C, s), 73.2 (1C, s), 113.2 (1C, s), 114.5 (1C, s), 119.1 (1C, s), 123.2 (1C, s), 126.9 (2C, s), 127.8 (1C, s), 128.5 (2C, s), 130.5 (1C, s), 136.9 (1C, s), 138.3 (1C, s), 148.9 (1C, s), 153.9 (1C, s), 162.9 (1C, s), 166.0 (1C, s), 169.9 (1C, s), δ 2.46-2.75 (2H, 2.54 (dd, J = 15.4, 9.6 Hz), 2.68 (dd, J = 15.4, 4.5 Hz)), 3.56 (3H, s), 4.01 (1H, dd, J = 9.6, 4.5 Hz), 7.07-7.33 (6H, 7.13 (ddd, J = 8.2, 1.4, 1.2 Hz), 7.19 (tt, J = 7.7, 1.3 Hz), 7.26 (dddd, J = 7.8, 7.7, 1.9, 0.5 Hz), 7.26 (dtd, J = 7.8, 1.3, 0.5 Hz)), 7.44-7.58 (2H, 7.51 (ddd, J = 8.4, 8.2, 0.4 Hz), 7.50 (ddd, J = 1.9, 1.4, 0.4 Hz)), 7.94 (1H, ddd, J = 8.4, 1.9, 1.2 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C20H17FN4O2\nDoU: 14.0\nSpectral Hints: δ 35.3 (1C, s), 40.5 (1C, s), 73.2 (1C, s), 113.2 (1C, s), 114.5 (1C, s), 119.1 (1C, s), 123.2 (1C, s), 126.9 (2C, s), 127.8 (1C, s), 128.5 (2C, s), 130.5 (1C, s), 136.9 (1C, s), 138.3 (1C, s), 148.9 (1C, s), 153.9 (1C, s), 162.9 (1C, s), 166.0 (1C, s), 169.9 (1C, s), δ 2.46-2.75 (2H, 2.54 (dd, J = 15.4, 9.6 Hz), 2.68 (dd, J = 15.4, 4.5 Hz)), 3.56 (3H, s), 4.01 (1H, dd, J = 9.6, 4.5 Hz), 7.07-7.33 (6H, 7.13 (ddd, J = 8.2, 1.4, 1.2 Hz), 7.19 (tt, J = 7.7, 1.3 Hz), 7.26 (dddd, J = 7.8, 7.7, 1.9, 0.5 Hz), 7.26 (dtd, J = 7.8, 1.3, 0.5 Hz)), 7.44-7.58 (2H, 7.51 (ddd, J = 8.4, 8.2, 0.4 Hz), 7.50 (ddd, J = 1.9, 1.4, 0.4 Hz)), 7.94 (1H, ddd, J = 8.4, 1.9, 1.2 Hz)",
"role": "user"
}
] |
O=C(CSc1ccncc1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C24H25N3O2S\n* Degree of Unsaturation (DoU): 14.0\n* Spectral Hints: δ 37.8 (1C, s), 42.0 (1C, s), 44.6 (1C, s), 53.4 (1C, s), 54.8 (1C, s), 85.9 (1C, s), 120.6 (2C, s), 121.1 (1C, s), 126.2 (2C, s), 127.5 (1C, s), 128.3 (1C, s), 128.6 (2C, s), 129.3 (1C, s), 129.6 (1C, s), 135.0 (1C, s), 135.6 (1C, s), 138.5 (1C, s), 148.7 (2C, s), 150.4 (1C, s), 169.1 (1C, s), δ 2.69 (2H, t, J = 2.7 Hz), 2.77-2.94 (2H, 2.84 (dd, J = 11.8, 1.8 Hz), 2.86 (dd, J = 11.8, 10.0 Hz)), 3.49-3.80 (6H, 3.54 (t, J = 2.7 Hz), 3.54 (t, J = 2.7 Hz), 3.62 (d, J = 17.7 Hz), 3.70 (d, J = 17.7 Hz), 3.75 (s), 3.75 (s)), 5.04 (1H, dd, J = 10.0, 1.8 Hz), 6.82-7.00 (2H, 6.89 (ddd, J = 7.9, 7.5, 1.2 Hz), 6.94 (ddd, J = 8.3, 1.2, 0.5 Hz)), 7.08-7.52 (7H, 7.14 (ddd, J = 5.0, 1.7, 0.5 Hz), 7.23 (ddd, J = 8.3, 7.5, 1.3 Hz), 7.28 (ddd, J = 7.9, 1.3, 0.5 Hz), 7.34 (tt, J = 7.7, 1.3 Hz), 7.45 (dddd, J = 8.0, 7.7, 1.6, 0.6 Hz)), 7.76 (2H, dddd, J = 8.0, 1.3, 0.9, 0.6 Hz), 8.56 (2H, ddd, J = 5.0, 1.9, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (14.0) constrains possibilities.\n * Explain how the spectral hints (δ 37.8 (1C, s), 42.0 (1C, s), 44.6 (1C, s), 53.4 (1C, s), 54.8 (1C, s), 85.9 (1C, s), 120.6 (2C, s), 121.1 (1C, s), 126.2 (2C, s), 127.5 (1C, s), 128.3 (1C, s), 128.6 (2C, s), 129.3 (1C, s), 129.6 (1C, s), 135.0 (1C, s), 135.6 (1C, s), 138.5 (1C, s), 148.7 (2C, s), 150.4 (1C, s), 169.1 (1C, s), δ 2.69 (2H, t, J = 2.7 Hz), 2.77-2.94 (2H, 2.84 (dd, J = 11.8, 1.8 Hz), 2.86 (dd, J = 11.8, 10.0 Hz)), 3.49-3.80 (6H, 3.54 (t, J = 2.7 Hz), 3.54 (t, J = 2.7 Hz), 3.62 (d, J = 17.7 Hz), 3.70 (d, J = 17.7 Hz), 3.75 (s), 3.75 (s)), 5.04 (1H, dd, J = 10.0, 1.8 Hz), 6.82-7.00 (2H, 6.89 (ddd, J = 7.9, 7.5, 1.2 Hz), 6.94 (ddd, J = 8.3, 1.2, 0.5 Hz)), 7.08-7.52 (7H, 7.14 (ddd, J = 5.0, 1.7, 0.5 Hz), 7.23 (ddd, J = 8.3, 7.5, 1.3 Hz), 7.28 (ddd, J = 7.9, 1.3, 0.5 Hz), 7.34 (tt, J = 7.7, 1.3 Hz), 7.45 (dddd, J = 8.0, 7.7, 1.6, 0.6 Hz)), 7.76 (2H, dddd, J = 8.0, 1.3, 0.9, 0.6 Hz), 8.56 (2H, ddd, J = 5.0, 1.9, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C24H25N3O2S\nDoU: 14.0\nSpectral Hints: δ 37.8 (1C, s), 42.0 (1C, s), 44.6 (1C, s), 53.4 (1C, s), 54.8 (1C, s), 85.9 (1C, s), 120.6 (2C, s), 121.1 (1C, s), 126.2 (2C, s), 127.5 (1C, s), 128.3 (1C, s), 128.6 (2C, s), 129.3 (1C, s), 129.6 (1C, s), 135.0 (1C, s), 135.6 (1C, s), 138.5 (1C, s), 148.7 (2C, s), 150.4 (1C, s), 169.1 (1C, s), δ 2.69 (2H, t, J = 2.7 Hz), 2.77-2.94 (2H, 2.84 (dd, J = 11.8, 1.8 Hz), 2.86 (dd, J = 11.8, 10.0 Hz)), 3.49-3.80 (6H, 3.54 (t, J = 2.7 Hz), 3.54 (t, J = 2.7 Hz), 3.62 (d, J = 17.7 Hz), 3.70 (d, J = 17.7 Hz), 3.75 (s), 3.75 (s)), 5.04 (1H, dd, J = 10.0, 1.8 Hz), 6.82-7.00 (2H, 6.89 (ddd, J = 7.9, 7.5, 1.2 Hz), 6.94 (ddd, J = 8.3, 1.2, 0.5 Hz)), 7.08-7.52 (7H, 7.14 (ddd, J = 5.0, 1.7, 0.5 Hz), 7.23 (ddd, J = 8.3, 7.5, 1.3 Hz), 7.28 (ddd, J = 7.9, 1.3, 0.5 Hz), 7.34 (tt, J = 7.7, 1.3 Hz), 7.45 (dddd, J = 8.0, 7.7, 1.6, 0.6 Hz)), 7.76 (2H, dddd, J = 8.0, 1.3, 0.9, 0.6 Hz), 8.56 (2H, ddd, J = 5.0, 1.9, 0.5 Hz)",
"role": "user"
}
] |
C[C@@H]1CCN(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)[C@H](C)C1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C18H26N2O3\n* Degree of Unsaturation (DoU): 7.0\n* Spectral Hints: δ 19.4 (1C, s), 22.1 (1C, s), 28.9 (1C, s), 31.4 (1C, s), 33.8 (1C, s), 43.7 (1C, s), 50.0 (1C, s), 55.1 (1C, s), 66.8 (1C, s), 69.7 (1C, s), 72.2 (1C, s), 114.6 (2C, s), 122.0 (2C, s), 137.5 (1C, s), 157.3 (1C, s), 157.5 (1C, s), δ 0.92 (3H, d, J = 6.8 Hz), 1.13 (3H, d, J = 6.7 Hz), 1.39-1.63 (5H, 1.47 (dtd, J = 12.7, 10.2, 3.4 Hz), 1.48 (dddd, J = 12.7, 3.3, 2.7, 2.3 Hz), 1.53 (ddd, J = 12.8, 3.4, 2.7 Hz), 1.54 (tqt, J = 10.3, 6.8, 2.7 Hz), 1.55 (dt, J = 12.8, 10.2 Hz)), 1.90 (1H, dddd, J = 14.5, 8.1, 6.9, 1.7 Hz), 2.20 (1H, dddd, J = 14.5, 7.7, 6.9, 4.2 Hz), 3.22-3.49 (3H, 3.30 (ddd, J = 14.1, 3.4, 2.3 Hz), 3.38 (ddd, J = 14.1, 10.2, 3.3 Hz), 3.42 (dqd, J = 10.2, 6.7, 3.4 Hz)), 3.81-4.05 (4H, 3.88 (ddd, J = 7.2, 6.9, 1.7 Hz), 3.90 (ddd, J = 7.7, 7.2, 6.9 Hz), 3.98 (dd, J = 6.8, 1.7 Hz), 3.99 (t, J = 6.8 Hz)), 4.72 (1H, dddd, J = 8.1, 6.9, 4.2, 1.7 Hz), 6.71 (2H, ddd, J = 8.8, 2.7, 0.5 Hz), 7.51 (2H, ddd, J = 8.8, 1.4, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (7.0) constrains possibilities.\n * Explain how the spectral hints (δ 19.4 (1C, s), 22.1 (1C, s), 28.9 (1C, s), 31.4 (1C, s), 33.8 (1C, s), 43.7 (1C, s), 50.0 (1C, s), 55.1 (1C, s), 66.8 (1C, s), 69.7 (1C, s), 72.2 (1C, s), 114.6 (2C, s), 122.0 (2C, s), 137.5 (1C, s), 157.3 (1C, s), 157.5 (1C, s), δ 0.92 (3H, d, J = 6.8 Hz), 1.13 (3H, d, J = 6.7 Hz), 1.39-1.63 (5H, 1.47 (dtd, J = 12.7, 10.2, 3.4 Hz), 1.48 (dddd, J = 12.7, 3.3, 2.7, 2.3 Hz), 1.53 (ddd, J = 12.8, 3.4, 2.7 Hz), 1.54 (tqt, J = 10.3, 6.8, 2.7 Hz), 1.55 (dt, J = 12.8, 10.2 Hz)), 1.90 (1H, dddd, J = 14.5, 8.1, 6.9, 1.7 Hz), 2.20 (1H, dddd, J = 14.5, 7.7, 6.9, 4.2 Hz), 3.22-3.49 (3H, 3.30 (ddd, J = 14.1, 3.4, 2.3 Hz), 3.38 (ddd, J = 14.1, 10.2, 3.3 Hz), 3.42 (dqd, J = 10.2, 6.7, 3.4 Hz)), 3.81-4.05 (4H, 3.88 (ddd, J = 7.2, 6.9, 1.7 Hz), 3.90 (ddd, J = 7.7, 7.2, 6.9 Hz), 3.98 (dd, J = 6.8, 1.7 Hz), 3.99 (t, J = 6.8 Hz)), 4.72 (1H, dddd, J = 8.1, 6.9, 4.2, 1.7 Hz), 6.71 (2H, ddd, J = 8.8, 2.7, 0.5 Hz), 7.51 (2H, ddd, J = 8.8, 1.4, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C18H26N2O3\nDoU: 7.0\nSpectral Hints: δ 19.4 (1C, s), 22.1 (1C, s), 28.9 (1C, s), 31.4 (1C, s), 33.8 (1C, s), 43.7 (1C, s), 50.0 (1C, s), 55.1 (1C, s), 66.8 (1C, s), 69.7 (1C, s), 72.2 (1C, s), 114.6 (2C, s), 122.0 (2C, s), 137.5 (1C, s), 157.3 (1C, s), 157.5 (1C, s), δ 0.92 (3H, d, J = 6.8 Hz), 1.13 (3H, d, J = 6.7 Hz), 1.39-1.63 (5H, 1.47 (dtd, J = 12.7, 10.2, 3.4 Hz), 1.48 (dddd, J = 12.7, 3.3, 2.7, 2.3 Hz), 1.53 (ddd, J = 12.8, 3.4, 2.7 Hz), 1.54 (tqt, J = 10.3, 6.8, 2.7 Hz), 1.55 (dt, J = 12.8, 10.2 Hz)), 1.90 (1H, dddd, J = 14.5, 8.1, 6.9, 1.7 Hz), 2.20 (1H, dddd, J = 14.5, 7.7, 6.9, 4.2 Hz), 3.22-3.49 (3H, 3.30 (ddd, J = 14.1, 3.4, 2.3 Hz), 3.38 (ddd, J = 14.1, 10.2, 3.3 Hz), 3.42 (dqd, J = 10.2, 6.7, 3.4 Hz)), 3.81-4.05 (4H, 3.88 (ddd, J = 7.2, 6.9, 1.7 Hz), 3.90 (ddd, J = 7.7, 7.2, 6.9 Hz), 3.98 (dd, J = 6.8, 1.7 Hz), 3.99 (t, J = 6.8 Hz)), 4.72 (1H, dddd, J = 8.1, 6.9, 4.2, 1.7 Hz), 6.71 (2H, ddd, J = 8.8, 2.7, 0.5 Hz), 7.51 (2H, ddd, J = 8.8, 1.4, 0.5 Hz)",
"role": "user"
}
] |
C#CC(C)(C)NC(=O)c1ccc(OC)c(O)c1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C13H15NO3\n* Degree of Unsaturation (DoU): 7.0\n* Spectral Hints: δ -2.1 (1C, s), δ 0.06 (4H, s)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (7.0) constrains possibilities.\n * Explain how the spectral hints (δ -2.1 (1C, s), δ 0.06 (4H, s)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C13H15NO3\nDoU: 7.0\nSpectral Hints: δ -2.1 (1C, s), δ 0.06 (4H, s)",
"role": "user"
}
] |
C[C@H]1[C@@H](NC(=O)Cc2c[nH]c3ccccc23)CCC[C@@H]1C | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C18H24N2O\n* Degree of Unsaturation (DoU): 8.0\n* Spectral Hints: δ 14.8 (1C, s), 21.1 (1C, s), 21.9 (1C, s), 31.1 (1C, s), 32.4 (1C, s), 32.9 (1C, s), 36.7 (1C, s), 39.3 (1C, s), 56.2 (1C, s), 108.8 (1C, s), 111.3 (1C, s), 118.6 (1C, s), 119.1 (1C, s), 122.0 (1C, s), 123.6 (1C, s), 127.1 (1C, s), 136.1 (1C, s), 169.1 (1C, s), δ 0.84-1.04 (6H, 0.90 (d, J = 6.9 Hz), 0.98 (d, J = 7.0 Hz)), 1.22-1.68 (8H, 1.29 (dq, J = 11.3, 2.8 Hz), 1.32 (dtd, J = 11.3, 10.3, 2.8 Hz), 1.36 (tqd, J = 10.3, 6.9, 2.8 Hz), 1.47 (dquint, J = 12.9, 2.8 Hz), 1.54 (dtt, J = 12.9, 10.3, 2.8 Hz), 1.55 (ddt, J = 13.3, 10.3, 2.8 Hz), 1.57 (dqd, J = 10.3, 7.0, 2.8 Hz), 1.61 (dq, J = 13.3, 2.8 Hz)), 3.78-3.88 (2H, 3.83 (s), 3.83 (s)), 3.98 (1H, q, J = 2.8 Hz), 6.91-7.16 (2H, 6.98 (ddd, J = 8.0, 7.8, 1.2 Hz), 7.08 (ddd, J = 8.0, 7.8, 1.3 Hz)), 7.34 (1H, ddt, J = 8.0, 1.2, 0.5 Hz), 7.52 (1H, t, J = 0.5 Hz), 7.63 (1H, ddt, J = 8.0, 1.3, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (8.0) constrains possibilities.\n * Explain how the spectral hints (δ 14.8 (1C, s), 21.1 (1C, s), 21.9 (1C, s), 31.1 (1C, s), 32.4 (1C, s), 32.9 (1C, s), 36.7 (1C, s), 39.3 (1C, s), 56.2 (1C, s), 108.8 (1C, s), 111.3 (1C, s), 118.6 (1C, s), 119.1 (1C, s), 122.0 (1C, s), 123.6 (1C, s), 127.1 (1C, s), 136.1 (1C, s), 169.1 (1C, s), δ 0.84-1.04 (6H, 0.90 (d, J = 6.9 Hz), 0.98 (d, J = 7.0 Hz)), 1.22-1.68 (8H, 1.29 (dq, J = 11.3, 2.8 Hz), 1.32 (dtd, J = 11.3, 10.3, 2.8 Hz), 1.36 (tqd, J = 10.3, 6.9, 2.8 Hz), 1.47 (dquint, J = 12.9, 2.8 Hz), 1.54 (dtt, J = 12.9, 10.3, 2.8 Hz), 1.55 (ddt, J = 13.3, 10.3, 2.8 Hz), 1.57 (dqd, J = 10.3, 7.0, 2.8 Hz), 1.61 (dq, J = 13.3, 2.8 Hz)), 3.78-3.88 (2H, 3.83 (s), 3.83 (s)), 3.98 (1H, q, J = 2.8 Hz), 6.91-7.16 (2H, 6.98 (ddd, J = 8.0, 7.8, 1.2 Hz), 7.08 (ddd, J = 8.0, 7.8, 1.3 Hz)), 7.34 (1H, ddt, J = 8.0, 1.2, 0.5 Hz), 7.52 (1H, t, J = 0.5 Hz), 7.63 (1H, ddt, J = 8.0, 1.3, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C18H24N2O\nDoU: 8.0\nSpectral Hints: δ 14.8 (1C, s), 21.1 (1C, s), 21.9 (1C, s), 31.1 (1C, s), 32.4 (1C, s), 32.9 (1C, s), 36.7 (1C, s), 39.3 (1C, s), 56.2 (1C, s), 108.8 (1C, s), 111.3 (1C, s), 118.6 (1C, s), 119.1 (1C, s), 122.0 (1C, s), 123.6 (1C, s), 127.1 (1C, s), 136.1 (1C, s), 169.1 (1C, s), δ 0.84-1.04 (6H, 0.90 (d, J = 6.9 Hz), 0.98 (d, J = 7.0 Hz)), 1.22-1.68 (8H, 1.29 (dq, J = 11.3, 2.8 Hz), 1.32 (dtd, J = 11.3, 10.3, 2.8 Hz), 1.36 (tqd, J = 10.3, 6.9, 2.8 Hz), 1.47 (dquint, J = 12.9, 2.8 Hz), 1.54 (dtt, J = 12.9, 10.3, 2.8 Hz), 1.55 (ddt, J = 13.3, 10.3, 2.8 Hz), 1.57 (dqd, J = 10.3, 7.0, 2.8 Hz), 1.61 (dq, J = 13.3, 2.8 Hz)), 3.78-3.88 (2H, 3.83 (s), 3.83 (s)), 3.98 (1H, q, J = 2.8 Hz), 6.91-7.16 (2H, 6.98 (ddd, J = 8.0, 7.8, 1.2 Hz), 7.08 (ddd, J = 8.0, 7.8, 1.3 Hz)), 7.34 (1H, ddt, J = 8.0, 1.2, 0.5 Hz), 7.52 (1H, t, J = 0.5 Hz), 7.63 (1H, ddt, J = 8.0, 1.3, 0.5 Hz)",
"role": "user"
}
] |
Cn1nc(CNC(=O)Nc2ccccc2C(F)(F)F)cc1-c1ccncc1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C18H16F3N5O\n* Degree of Unsaturation (DoU): 12.0\n* Spectral Hints: δ 37.4 (1C, s), 43.6 (1C, s), 107.0 (1C, s), 119.7 (2C, s), 119.9 (1C, s), 123.4 (1C, s), 123.6 (1C, s), 126.7 (1C, s), 130.3 (1C, s), 133.6 (1C, s), 133.8 (1C, s), 140.3 (1C, s), 143.5 (1C, s), 149.0 (1C, s), 150.2 (2C, s), 155.3 (1C, s), δ 3.83 (3H, s), 4.74 (2H, s), 6.79 (1H, s), 7.01-7.32 (3H, 7.08 (ddd, J = 7.7, 7.4, 1.4 Hz), 7.21 (ddd, J = 7.9, 7.4, 1.5 Hz), 7.26 (ddd, J = 7.9, 1.4, 0.5 Hz)), 7.52-7.74 (3H, 7.58 (ddd, J = 7.7, 1.5, 0.5 Hz), 7.68 (ddd, J = 4.9, 1.8, 0.4 Hz)), 8.59 (2H, ddd, J = 4.9, 1.8, 0.4 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (12.0) constrains possibilities.\n * Explain how the spectral hints (δ 37.4 (1C, s), 43.6 (1C, s), 107.0 (1C, s), 119.7 (2C, s), 119.9 (1C, s), 123.4 (1C, s), 123.6 (1C, s), 126.7 (1C, s), 130.3 (1C, s), 133.6 (1C, s), 133.8 (1C, s), 140.3 (1C, s), 143.5 (1C, s), 149.0 (1C, s), 150.2 (2C, s), 155.3 (1C, s), δ 3.83 (3H, s), 4.74 (2H, s), 6.79 (1H, s), 7.01-7.32 (3H, 7.08 (ddd, J = 7.7, 7.4, 1.4 Hz), 7.21 (ddd, J = 7.9, 7.4, 1.5 Hz), 7.26 (ddd, J = 7.9, 1.4, 0.5 Hz)), 7.52-7.74 (3H, 7.58 (ddd, J = 7.7, 1.5, 0.5 Hz), 7.68 (ddd, J = 4.9, 1.8, 0.4 Hz)), 8.59 (2H, ddd, J = 4.9, 1.8, 0.4 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C18H16F3N5O\nDoU: 12.0\nSpectral Hints: δ 37.4 (1C, s), 43.6 (1C, s), 107.0 (1C, s), 119.7 (2C, s), 119.9 (1C, s), 123.4 (1C, s), 123.6 (1C, s), 126.7 (1C, s), 130.3 (1C, s), 133.6 (1C, s), 133.8 (1C, s), 140.3 (1C, s), 143.5 (1C, s), 149.0 (1C, s), 150.2 (2C, s), 155.3 (1C, s), δ 3.83 (3H, s), 4.74 (2H, s), 6.79 (1H, s), 7.01-7.32 (3H, 7.08 (ddd, J = 7.7, 7.4, 1.4 Hz), 7.21 (ddd, J = 7.9, 7.4, 1.5 Hz), 7.26 (ddd, J = 7.9, 1.4, 0.5 Hz)), 7.52-7.74 (3H, 7.58 (ddd, J = 7.7, 1.5, 0.5 Hz), 7.68 (ddd, J = 4.9, 1.8, 0.4 Hz)), 8.59 (2H, ddd, J = 4.9, 1.8, 0.4 Hz)",
"role": "user"
}
] |
CCCCS(=O)(=O)N1CCN(c2ccc(-n3ccnc3C)nn2)CC1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C16H24N6O2S\n* Degree of Unsaturation (DoU): 8.0\n* Spectral Hints: δ 13.0 (1C, s), 13.5 (1C, s), 21.7 (1C, s), 24.4 (1C, s), 45.4 (2C, s), 49.1 (2C, s), 53.7 (1C, s), 110.4 (1C, s), 112.2-112.3 (2C, 112.2 (s), 112.2 (s)), 128.6 (1C, s), 150.4 (1C, s), 151.0 (1C, s), 157.4 (1C, s), δ 0.87 (3H, t, J = 6.6 Hz), 1.32 (2H, tq, J = 7.0, 6.6 Hz), 1.91 (2H, tt, J = 7.0, 6.6 Hz), 2.24 (3H, s), 3.33-3.49 (6H, 3.41 (ddd, J = 15.3, 6.7, 2.8 Hz), 3.41 (t, J = 6.6 Hz)), 3.60 (4H, ddd, J = 14.4, 6.7, 2.8 Hz), 6.92 (1H, d, J = 7.3 Hz), 7.72 (1H, d, J = 8.9 Hz), 7.79-7.93 (2H, 7.85 (d, J = 8.9 Hz), 7.87 (d, J = 7.3 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (8.0) constrains possibilities.\n * Explain how the spectral hints (δ 13.0 (1C, s), 13.5 (1C, s), 21.7 (1C, s), 24.4 (1C, s), 45.4 (2C, s), 49.1 (2C, s), 53.7 (1C, s), 110.4 (1C, s), 112.2-112.3 (2C, 112.2 (s), 112.2 (s)), 128.6 (1C, s), 150.4 (1C, s), 151.0 (1C, s), 157.4 (1C, s), δ 0.87 (3H, t, J = 6.6 Hz), 1.32 (2H, tq, J = 7.0, 6.6 Hz), 1.91 (2H, tt, J = 7.0, 6.6 Hz), 2.24 (3H, s), 3.33-3.49 (6H, 3.41 (ddd, J = 15.3, 6.7, 2.8 Hz), 3.41 (t, J = 6.6 Hz)), 3.60 (4H, ddd, J = 14.4, 6.7, 2.8 Hz), 6.92 (1H, d, J = 7.3 Hz), 7.72 (1H, d, J = 8.9 Hz), 7.79-7.93 (2H, 7.85 (d, J = 8.9 Hz), 7.87 (d, J = 7.3 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C16H24N6O2S\nDoU: 8.0\nSpectral Hints: δ 13.0 (1C, s), 13.5 (1C, s), 21.7 (1C, s), 24.4 (1C, s), 45.4 (2C, s), 49.1 (2C, s), 53.7 (1C, s), 110.4 (1C, s), 112.2-112.3 (2C, 112.2 (s), 112.2 (s)), 128.6 (1C, s), 150.4 (1C, s), 151.0 (1C, s), 157.4 (1C, s), δ 0.87 (3H, t, J = 6.6 Hz), 1.32 (2H, tq, J = 7.0, 6.6 Hz), 1.91 (2H, tt, J = 7.0, 6.6 Hz), 2.24 (3H, s), 3.33-3.49 (6H, 3.41 (ddd, J = 15.3, 6.7, 2.8 Hz), 3.41 (t, J = 6.6 Hz)), 3.60 (4H, ddd, J = 14.4, 6.7, 2.8 Hz), 6.92 (1H, d, J = 7.3 Hz), 7.72 (1H, d, J = 8.9 Hz), 7.79-7.93 (2H, 7.85 (d, J = 8.9 Hz), 7.87 (d, J = 7.3 Hz))",
"role": "user"
}
] |
O=C(c1cc2ccccc2o1)N(C[C@H]1CCCO1)c1nc2c(F)cccc2s1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C21H17FN2O3S\n* Degree of Unsaturation (DoU): 14.0\n* Spectral Hints: δ 25.7 (1C, s), 29.3 (1C, s), 61.3 (1C, s), 68.2 (1C, s), 77.6 (1C, s), 111.7 (1C, s), 112.6 (1C, s), 112.8 (1C, s), 120.6 (1C, s), 122.2 (1C, s), 123.3 (1C, s), 124.9 (1C, s), 125.2 (1C, s), 127.5 (1C, s), 130.8 (1C, s), 132.0 (1C, s), 148.1 (1C, s), 153.7 (1C, s), 155.4 (1C, s), 164.1 (1C, s), 169.1 (1C, s), δ 1.74-2.14 (4H, 1.82 (dddd, J = 12.6, 7.1, 4.4, 2.0 Hz), 1.89 (dddd, J = 12.6, 8.1, 7.4, 7.2 Hz), 1.99 (ddddd, J = 10.3, 9.3, 7.4, 7.1, 5.4 Hz), 2.05 (ddddd, J = 10.3, 7.2, 5.5, 2.0, 1.4 Hz)), 3.71 (1H, ddd, J = 9.3, 6.6, 5.5 Hz), 3.86 (1H, ddd, J = 6.6, 5.4, 1.4 Hz), 4.10-4.36 (3H, 4.16 (d, J = 5.0 Hz), 4.16 (d, J = 5.0 Hz), 4.29 (dtd, J = 8.1, 5.0, 4.4 Hz)), 7.35 (1H, dd, J = 8.3, 8.1 Hz), 7.44-7.82 (7H, 7.51 (ddd, J = 7.9, 7.6, 1.4 Hz), 7.51 (dd, J = 8.3, 1.5 Hz), 7.53 (dddd, J = 8.0, 7.6, 1.7, 0.4 Hz), 7.57 (dd, J = 8.1, 1.5 Hz), 7.68 (dddd, J = 8.0, 1.4, 1.2, 0.4 Hz), 7.68 (ddt, J = 7.9, 1.7, 0.4 Hz), 7.77 (dt, J = 1.2, 0.4 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (14.0) constrains possibilities.\n * Explain how the spectral hints (δ 25.7 (1C, s), 29.3 (1C, s), 61.3 (1C, s), 68.2 (1C, s), 77.6 (1C, s), 111.7 (1C, s), 112.6 (1C, s), 112.8 (1C, s), 120.6 (1C, s), 122.2 (1C, s), 123.3 (1C, s), 124.9 (1C, s), 125.2 (1C, s), 127.5 (1C, s), 130.8 (1C, s), 132.0 (1C, s), 148.1 (1C, s), 153.7 (1C, s), 155.4 (1C, s), 164.1 (1C, s), 169.1 (1C, s), δ 1.74-2.14 (4H, 1.82 (dddd, J = 12.6, 7.1, 4.4, 2.0 Hz), 1.89 (dddd, J = 12.6, 8.1, 7.4, 7.2 Hz), 1.99 (ddddd, J = 10.3, 9.3, 7.4, 7.1, 5.4 Hz), 2.05 (ddddd, J = 10.3, 7.2, 5.5, 2.0, 1.4 Hz)), 3.71 (1H, ddd, J = 9.3, 6.6, 5.5 Hz), 3.86 (1H, ddd, J = 6.6, 5.4, 1.4 Hz), 4.10-4.36 (3H, 4.16 (d, J = 5.0 Hz), 4.16 (d, J = 5.0 Hz), 4.29 (dtd, J = 8.1, 5.0, 4.4 Hz)), 7.35 (1H, dd, J = 8.3, 8.1 Hz), 7.44-7.82 (7H, 7.51 (ddd, J = 7.9, 7.6, 1.4 Hz), 7.51 (dd, J = 8.3, 1.5 Hz), 7.53 (dddd, J = 8.0, 7.6, 1.7, 0.4 Hz), 7.57 (dd, J = 8.1, 1.5 Hz), 7.68 (dddd, J = 8.0, 1.4, 1.2, 0.4 Hz), 7.68 (ddt, J = 7.9, 1.7, 0.4 Hz), 7.77 (dt, J = 1.2, 0.4 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C21H17FN2O3S\nDoU: 14.0\nSpectral Hints: δ 25.7 (1C, s), 29.3 (1C, s), 61.3 (1C, s), 68.2 (1C, s), 77.6 (1C, s), 111.7 (1C, s), 112.6 (1C, s), 112.8 (1C, s), 120.6 (1C, s), 122.2 (1C, s), 123.3 (1C, s), 124.9 (1C, s), 125.2 (1C, s), 127.5 (1C, s), 130.8 (1C, s), 132.0 (1C, s), 148.1 (1C, s), 153.7 (1C, s), 155.4 (1C, s), 164.1 (1C, s), 169.1 (1C, s), δ 1.74-2.14 (4H, 1.82 (dddd, J = 12.6, 7.1, 4.4, 2.0 Hz), 1.89 (dddd, J = 12.6, 8.1, 7.4, 7.2 Hz), 1.99 (ddddd, J = 10.3, 9.3, 7.4, 7.1, 5.4 Hz), 2.05 (ddddd, J = 10.3, 7.2, 5.5, 2.0, 1.4 Hz)), 3.71 (1H, ddd, J = 9.3, 6.6, 5.5 Hz), 3.86 (1H, ddd, J = 6.6, 5.4, 1.4 Hz), 4.10-4.36 (3H, 4.16 (d, J = 5.0 Hz), 4.16 (d, J = 5.0 Hz), 4.29 (dtd, J = 8.1, 5.0, 4.4 Hz)), 7.35 (1H, dd, J = 8.3, 8.1 Hz), 7.44-7.82 (7H, 7.51 (ddd, J = 7.9, 7.6, 1.4 Hz), 7.51 (dd, J = 8.3, 1.5 Hz), 7.53 (dddd, J = 8.0, 7.6, 1.7, 0.4 Hz), 7.57 (dd, J = 8.1, 1.5 Hz), 7.68 (dddd, J = 8.0, 1.4, 1.2, 0.4 Hz), 7.68 (ddt, J = 7.9, 1.7, 0.4 Hz), 7.77 (dt, J = 1.2, 0.4 Hz))",
"role": "user"
}
] |
O=C(CCCc1nc2ccccc2s1)N[C@H]1CCOC1=O | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C15H16N2O3S\n* Degree of Unsaturation (DoU): 9.0\n* Spectral Hints: δ 23.5 (1C, s), 25.7 (1C, s), 29.3 (1C, s), 34.4 (1C, s), 49.3 (1C, s), 65.8 (1C, s), 122.1 (1C, s), 122.3 (1C, s), 124.6 (1C, s), 126.2 (1C, s), 135.1 (1C, s), 152.9 (1C, s), 169.6 (1C, s), 173.7 (1C, s), 174.1 (1C, s), δ 1.93-2.06 (2H, 1.99 (tt, J = 7.4, 7.0 Hz), 1.99 (tt, J = 7.4, 7.0 Hz)), 2.17-2.37 (4H, 2.26 (dddd, J = 14.0, 8.1, 7.3, 6.9 Hz), 2.23 (t, J = 7.4 Hz), 2.23 (t, J = 7.4 Hz), 2.28 (dddd, J = 14.0, 7.4, 4.3, 2.2 Hz)), 2.97-3.09 (2H, 3.03 (t, J = 7.0 Hz), 3.03 (t, J = 7.0 Hz)), 4.25-4.59 (3H, 4.33 (ddd, J = 13.8, 7.3, 2.2 Hz), 4.46 (dd, J = 8.1, 4.3 Hz), 4.51 (ddd, J = 13.8, 7.4, 6.9 Hz)), 7.26-7.45 (2H, 7.32 (td, J = 7.5, 1.5 Hz), 7.38 (ddd, J = 8.1, 7.5, 1.8 Hz)), 7.65-7.88 (2H, 7.71 (ddd, J = 7.5, 1.8, 0.5 Hz), 7.82 (ddd, J = 8.1, 1.5, 0.5 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (9.0) constrains possibilities.\n * Explain how the spectral hints (δ 23.5 (1C, s), 25.7 (1C, s), 29.3 (1C, s), 34.4 (1C, s), 49.3 (1C, s), 65.8 (1C, s), 122.1 (1C, s), 122.3 (1C, s), 124.6 (1C, s), 126.2 (1C, s), 135.1 (1C, s), 152.9 (1C, s), 169.6 (1C, s), 173.7 (1C, s), 174.1 (1C, s), δ 1.93-2.06 (2H, 1.99 (tt, J = 7.4, 7.0 Hz), 1.99 (tt, J = 7.4, 7.0 Hz)), 2.17-2.37 (4H, 2.26 (dddd, J = 14.0, 8.1, 7.3, 6.9 Hz), 2.23 (t, J = 7.4 Hz), 2.23 (t, J = 7.4 Hz), 2.28 (dddd, J = 14.0, 7.4, 4.3, 2.2 Hz)), 2.97-3.09 (2H, 3.03 (t, J = 7.0 Hz), 3.03 (t, J = 7.0 Hz)), 4.25-4.59 (3H, 4.33 (ddd, J = 13.8, 7.3, 2.2 Hz), 4.46 (dd, J = 8.1, 4.3 Hz), 4.51 (ddd, J = 13.8, 7.4, 6.9 Hz)), 7.26-7.45 (2H, 7.32 (td, J = 7.5, 1.5 Hz), 7.38 (ddd, J = 8.1, 7.5, 1.8 Hz)), 7.65-7.88 (2H, 7.71 (ddd, J = 7.5, 1.8, 0.5 Hz), 7.82 (ddd, J = 8.1, 1.5, 0.5 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C15H16N2O3S\nDoU: 9.0\nSpectral Hints: δ 23.5 (1C, s), 25.7 (1C, s), 29.3 (1C, s), 34.4 (1C, s), 49.3 (1C, s), 65.8 (1C, s), 122.1 (1C, s), 122.3 (1C, s), 124.6 (1C, s), 126.2 (1C, s), 135.1 (1C, s), 152.9 (1C, s), 169.6 (1C, s), 173.7 (1C, s), 174.1 (1C, s), δ 1.93-2.06 (2H, 1.99 (tt, J = 7.4, 7.0 Hz), 1.99 (tt, J = 7.4, 7.0 Hz)), 2.17-2.37 (4H, 2.26 (dddd, J = 14.0, 8.1, 7.3, 6.9 Hz), 2.23 (t, J = 7.4 Hz), 2.23 (t, J = 7.4 Hz), 2.28 (dddd, J = 14.0, 7.4, 4.3, 2.2 Hz)), 2.97-3.09 (2H, 3.03 (t, J = 7.0 Hz), 3.03 (t, J = 7.0 Hz)), 4.25-4.59 (3H, 4.33 (ddd, J = 13.8, 7.3, 2.2 Hz), 4.46 (dd, J = 8.1, 4.3 Hz), 4.51 (ddd, J = 13.8, 7.4, 6.9 Hz)), 7.26-7.45 (2H, 7.32 (td, J = 7.5, 1.5 Hz), 7.38 (ddd, J = 8.1, 7.5, 1.8 Hz)), 7.65-7.88 (2H, 7.71 (ddd, J = 7.5, 1.8, 0.5 Hz), 7.82 (ddd, J = 8.1, 1.5, 0.5 Hz))",
"role": "user"
}
] |
COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2ccccc2C)cn1C | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C16H20N2O4S\n* Degree of Unsaturation (DoU): 8.0\n* Spectral Hints: δ 19.4 (1C, s), 23.7 (1C, s), 35.4 (1C, s), 50.8 (1C, s), 51.1 (1C, s), 107.0 (1C, s), 118.5 (1C, s), 124.7 (1C, s), 124.9 (1C, s), 128.4 (1C, s), 128.7 (1C, s), 130.4 (1C, s), 130.7 (1C, s), 135.4 (1C, s), 140.4 (1C, s), 160.7 (1C, s), δ 1.40 (3H, d, J = 6.6 Hz), 2.21 (3H, s), 3.75-3.90 (6H, 3.80 (s), 3.85 (s)), 5.20 (1H, q, J = 6.6 Hz), 6.86 (1H, d, J = 1.9 Hz), 6.98-7.22 (4H, 7.05 (ddd, J = 8.0, 7.6, 2.1 Hz), 7.07 (ddd, J = 7.9, 7.6, 1.6 Hz), 7.06 (ddd, J = 8.0, 1.6, 0.5 Hz), 7.16 (ddd, J = 7.9, 2.1, 0.5 Hz)), 8.34 (1H, d, J = 1.9 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (8.0) constrains possibilities.\n * Explain how the spectral hints (δ 19.4 (1C, s), 23.7 (1C, s), 35.4 (1C, s), 50.8 (1C, s), 51.1 (1C, s), 107.0 (1C, s), 118.5 (1C, s), 124.7 (1C, s), 124.9 (1C, s), 128.4 (1C, s), 128.7 (1C, s), 130.4 (1C, s), 130.7 (1C, s), 135.4 (1C, s), 140.4 (1C, s), 160.7 (1C, s), δ 1.40 (3H, d, J = 6.6 Hz), 2.21 (3H, s), 3.75-3.90 (6H, 3.80 (s), 3.85 (s)), 5.20 (1H, q, J = 6.6 Hz), 6.86 (1H, d, J = 1.9 Hz), 6.98-7.22 (4H, 7.05 (ddd, J = 8.0, 7.6, 2.1 Hz), 7.07 (ddd, J = 7.9, 7.6, 1.6 Hz), 7.06 (ddd, J = 8.0, 1.6, 0.5 Hz), 7.16 (ddd, J = 7.9, 2.1, 0.5 Hz)), 8.34 (1H, d, J = 1.9 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C16H20N2O4S\nDoU: 8.0\nSpectral Hints: δ 19.4 (1C, s), 23.7 (1C, s), 35.4 (1C, s), 50.8 (1C, s), 51.1 (1C, s), 107.0 (1C, s), 118.5 (1C, s), 124.7 (1C, s), 124.9 (1C, s), 128.4 (1C, s), 128.7 (1C, s), 130.4 (1C, s), 130.7 (1C, s), 135.4 (1C, s), 140.4 (1C, s), 160.7 (1C, s), δ 1.40 (3H, d, J = 6.6 Hz), 2.21 (3H, s), 3.75-3.90 (6H, 3.80 (s), 3.85 (s)), 5.20 (1H, q, J = 6.6 Hz), 6.86 (1H, d, J = 1.9 Hz), 6.98-7.22 (4H, 7.05 (ddd, J = 8.0, 7.6, 2.1 Hz), 7.07 (ddd, J = 7.9, 7.6, 1.6 Hz), 7.06 (ddd, J = 8.0, 1.6, 0.5 Hz), 7.16 (ddd, J = 7.9, 2.1, 0.5 Hz)), 8.34 (1H, d, J = 1.9 Hz)",
"role": "user"
}
] |
Cc1ccc2c(c1)N(C(=O)C[C@H](O)c1ccc(Cl)cc1)CC2 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C18H18ClNO2\n* Degree of Unsaturation (DoU): 10.0\n* Spectral Hints: δ 21.3 (1C, s), 27.8 (1C, s), 42.0 (1C, s), 47.7 (1C, s), 70.0 (1C, s), 110.3 (1C, s), 124.7 (1C, s), 127.1 (2C, s), 128.6 (2C, s), 131.3 (1C, s), 133.9 (1C, s), 134.6 (1C, s), 135.7 (1C, s), 141.8 (1C, s), 142.0 (1C, s), 170.9 (1C, s), δ 2.29 (3H, s), 2.69-2.80 (2H, 2.74 (d, J = 4.1 Hz), 2.74 (d, J = 4.1 Hz)), 3.08-3.25 (2H, 3.16 (ddd, J = 15.5, 8.1, 4.2 Hz), 3.16 (ddd, J = 15.5, 8.1, 4.2 Hz)), 3.75-3.92 (2H, 3.83 (ddd, J = 13.7, 8.1, 4.2 Hz), 3.83 (ddd, J = 13.7, 8.1, 4.2 Hz)), 4.73 (1H, t, J = 4.1 Hz), 6.73-6.88 (2H, 6.79 (dd, J = 7.9, 0.5 Hz), 6.82 (dd, J = 7.9, 1.4 Hz)), 7.19 (2H, ddd, J = 8.3, 1.1, 0.5 Hz), 7.39 (1H, dd, J = 1.4, 0.5 Hz), 7.53 (2H, ddd, J = 8.3, 1.4, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (10.0) constrains possibilities.\n * Explain how the spectral hints (δ 21.3 (1C, s), 27.8 (1C, s), 42.0 (1C, s), 47.7 (1C, s), 70.0 (1C, s), 110.3 (1C, s), 124.7 (1C, s), 127.1 (2C, s), 128.6 (2C, s), 131.3 (1C, s), 133.9 (1C, s), 134.6 (1C, s), 135.7 (1C, s), 141.8 (1C, s), 142.0 (1C, s), 170.9 (1C, s), δ 2.29 (3H, s), 2.69-2.80 (2H, 2.74 (d, J = 4.1 Hz), 2.74 (d, J = 4.1 Hz)), 3.08-3.25 (2H, 3.16 (ddd, J = 15.5, 8.1, 4.2 Hz), 3.16 (ddd, J = 15.5, 8.1, 4.2 Hz)), 3.75-3.92 (2H, 3.83 (ddd, J = 13.7, 8.1, 4.2 Hz), 3.83 (ddd, J = 13.7, 8.1, 4.2 Hz)), 4.73 (1H, t, J = 4.1 Hz), 6.73-6.88 (2H, 6.79 (dd, J = 7.9, 0.5 Hz), 6.82 (dd, J = 7.9, 1.4 Hz)), 7.19 (2H, ddd, J = 8.3, 1.1, 0.5 Hz), 7.39 (1H, dd, J = 1.4, 0.5 Hz), 7.53 (2H, ddd, J = 8.3, 1.4, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C18H18ClNO2\nDoU: 10.0\nSpectral Hints: δ 21.3 (1C, s), 27.8 (1C, s), 42.0 (1C, s), 47.7 (1C, s), 70.0 (1C, s), 110.3 (1C, s), 124.7 (1C, s), 127.1 (2C, s), 128.6 (2C, s), 131.3 (1C, s), 133.9 (1C, s), 134.6 (1C, s), 135.7 (1C, s), 141.8 (1C, s), 142.0 (1C, s), 170.9 (1C, s), δ 2.29 (3H, s), 2.69-2.80 (2H, 2.74 (d, J = 4.1 Hz), 2.74 (d, J = 4.1 Hz)), 3.08-3.25 (2H, 3.16 (ddd, J = 15.5, 8.1, 4.2 Hz), 3.16 (ddd, J = 15.5, 8.1, 4.2 Hz)), 3.75-3.92 (2H, 3.83 (ddd, J = 13.7, 8.1, 4.2 Hz), 3.83 (ddd, J = 13.7, 8.1, 4.2 Hz)), 4.73 (1H, t, J = 4.1 Hz), 6.73-6.88 (2H, 6.79 (dd, J = 7.9, 0.5 Hz), 6.82 (dd, J = 7.9, 1.4 Hz)), 7.19 (2H, ddd, J = 8.3, 1.1, 0.5 Hz), 7.39 (1H, dd, J = 1.4, 0.5 Hz), 7.53 (2H, ddd, J = 8.3, 1.4, 0.5 Hz)",
"role": "user"
}
] |
O=c1[nH]cnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C10H12N4O5S\n* Degree of Unsaturation (DoU): 7.0\n* Spectral Hints: δ 61.5 (1C, s), 71.0 (1C, s), 74.8 (1C, s), 85.4 (1C, s), 92.0 (1C, s), 97.1 (1C, s), 149.3 (1C, s), 156.1 (1C, s), 163.3 (1C, s), 164.1 (1C, s), δ 3.68 (1H, dt, J = 7.7, 6.4 Hz), 3.77-3.91 (3H, 3.82 (d, J = 6.4 Hz), 3.82 (d, J = 6.4 Hz), 3.84 (dd, J = 8.1, 7.7 Hz)), 4.25 (1H, dd, J = 8.1, 7.7 Hz), 5.69 (1H, d, J = 7.7 Hz), 8.25 (1H, s)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (7.0) constrains possibilities.\n * Explain how the spectral hints (δ 61.5 (1C, s), 71.0 (1C, s), 74.8 (1C, s), 85.4 (1C, s), 92.0 (1C, s), 97.1 (1C, s), 149.3 (1C, s), 156.1 (1C, s), 163.3 (1C, s), 164.1 (1C, s), δ 3.68 (1H, dt, J = 7.7, 6.4 Hz), 3.77-3.91 (3H, 3.82 (d, J = 6.4 Hz), 3.82 (d, J = 6.4 Hz), 3.84 (dd, J = 8.1, 7.7 Hz)), 4.25 (1H, dd, J = 8.1, 7.7 Hz), 5.69 (1H, d, J = 7.7 Hz), 8.25 (1H, s)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C10H12N4O5S\nDoU: 7.0\nSpectral Hints: δ 61.5 (1C, s), 71.0 (1C, s), 74.8 (1C, s), 85.4 (1C, s), 92.0 (1C, s), 97.1 (1C, s), 149.3 (1C, s), 156.1 (1C, s), 163.3 (1C, s), 164.1 (1C, s), δ 3.68 (1H, dt, J = 7.7, 6.4 Hz), 3.77-3.91 (3H, 3.82 (d, J = 6.4 Hz), 3.82 (d, J = 6.4 Hz), 3.84 (dd, J = 8.1, 7.7 Hz)), 4.25 (1H, dd, J = 8.1, 7.7 Hz), 5.69 (1H, d, J = 7.7 Hz), 8.25 (1H, s)",
"role": "user"
}
] |
CC(=O)c1cc(CN2CCC3=NN=C(c4ccccc4F)[C@@H]3C2)cs1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C19H18FN3OS\n* Degree of Unsaturation (DoU): 12.0\n* Spectral Hints: δ 26.6 (1C, s), 33.3 (1C, s), 43.6 (1C, s), 49.3 (1C, s), 51.0 (1C, s), 51.4 (1C, s), 107.0 (1C, s), 116.1 (1C, s), 122.2 (1C, s), 124.4 (1C, s), 125.6 (1C, s), 126.1 (1C, s), 127.7 (1C, s), 131.2 (1C, s), 144.0 (1C, s), 158.5 (1C, s), 159.3 (1C, s), 160.9 (1C, s), 190.6 (1C, s), δ 2.18 (3H, s), 2.53 (1H, ddd, J = 15.1, 10.0, 3.7 Hz), 2.70-3.00 (3H, 2.78 (ddd, J = 15.1, 4.0, 1.9 Hz), 2.82 (ddd, J = 13.0, 10.0, 4.0 Hz), 2.92 (ddd, J = 13.0, 3.7, 1.9 Hz)), 3.01-3.22 (2H, 3.09 (dd, J = 11.0, 10.1 Hz), 3.15 (dd, J = 11.0, 3.7 Hz)), 3.73 (1H, dd, J = 10.1, 3.7 Hz), 3.85 (2H, s), 7.24-7.61 (5H, 7.32 (ddd, J = 7.9, 7.3, 1.2 Hz), 7.40 (d, J = 1.4 Hz), 7.42 (ddd, J = 8.3, 1.2, 0.6 Hz), 7.54 (ddd, J = 8.3, 7.3, 1.5 Hz), 7.54 (ddd, J = 7.9, 1.5, 0.6 Hz)), 7.77 (1H, d, J = 1.4 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (12.0) constrains possibilities.\n * Explain how the spectral hints (δ 26.6 (1C, s), 33.3 (1C, s), 43.6 (1C, s), 49.3 (1C, s), 51.0 (1C, s), 51.4 (1C, s), 107.0 (1C, s), 116.1 (1C, s), 122.2 (1C, s), 124.4 (1C, s), 125.6 (1C, s), 126.1 (1C, s), 127.7 (1C, s), 131.2 (1C, s), 144.0 (1C, s), 158.5 (1C, s), 159.3 (1C, s), 160.9 (1C, s), 190.6 (1C, s), δ 2.18 (3H, s), 2.53 (1H, ddd, J = 15.1, 10.0, 3.7 Hz), 2.70-3.00 (3H, 2.78 (ddd, J = 15.1, 4.0, 1.9 Hz), 2.82 (ddd, J = 13.0, 10.0, 4.0 Hz), 2.92 (ddd, J = 13.0, 3.7, 1.9 Hz)), 3.01-3.22 (2H, 3.09 (dd, J = 11.0, 10.1 Hz), 3.15 (dd, J = 11.0, 3.7 Hz)), 3.73 (1H, dd, J = 10.1, 3.7 Hz), 3.85 (2H, s), 7.24-7.61 (5H, 7.32 (ddd, J = 7.9, 7.3, 1.2 Hz), 7.40 (d, J = 1.4 Hz), 7.42 (ddd, J = 8.3, 1.2, 0.6 Hz), 7.54 (ddd, J = 8.3, 7.3, 1.5 Hz), 7.54 (ddd, J = 7.9, 1.5, 0.6 Hz)), 7.77 (1H, d, J = 1.4 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C19H18FN3OS\nDoU: 12.0\nSpectral Hints: δ 26.6 (1C, s), 33.3 (1C, s), 43.6 (1C, s), 49.3 (1C, s), 51.0 (1C, s), 51.4 (1C, s), 107.0 (1C, s), 116.1 (1C, s), 122.2 (1C, s), 124.4 (1C, s), 125.6 (1C, s), 126.1 (1C, s), 127.7 (1C, s), 131.2 (1C, s), 144.0 (1C, s), 158.5 (1C, s), 159.3 (1C, s), 160.9 (1C, s), 190.6 (1C, s), δ 2.18 (3H, s), 2.53 (1H, ddd, J = 15.1, 10.0, 3.7 Hz), 2.70-3.00 (3H, 2.78 (ddd, J = 15.1, 4.0, 1.9 Hz), 2.82 (ddd, J = 13.0, 10.0, 4.0 Hz), 2.92 (ddd, J = 13.0, 3.7, 1.9 Hz)), 3.01-3.22 (2H, 3.09 (dd, J = 11.0, 10.1 Hz), 3.15 (dd, J = 11.0, 3.7 Hz)), 3.73 (1H, dd, J = 10.1, 3.7 Hz), 3.85 (2H, s), 7.24-7.61 (5H, 7.32 (ddd, J = 7.9, 7.3, 1.2 Hz), 7.40 (d, J = 1.4 Hz), 7.42 (ddd, J = 8.3, 1.2, 0.6 Hz), 7.54 (ddd, J = 8.3, 7.3, 1.5 Hz), 7.54 (ddd, J = 7.9, 1.5, 0.6 Hz)), 7.77 (1H, d, J = 1.4 Hz)",
"role": "user"
}
] |
C[C@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)[C@@H](C)CO | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C15H25N3O3S\n* Degree of Unsaturation (DoU): 5.0\n* Spectral Hints: δ 15.5 (1C, s), 17.8 (1C, s), 24.2 (1C, s), 25.5 (2C, s), 36.8 (1C, s), 50.0 (2C, s), 51.4 (1C, s), 66.6 (1C, s), 110.3 (1C, s), 127.8 (1C, s), 136.6 (1C, s), 148.2 (1C, s), 150.4 (1C, s), δ 0.98 (3H, d, J = 6.8 Hz), 1.39-1.60 (5H, 1.45 (d, J = 6.7 Hz), 1.53 (dtt, J = 13.1, 6.6, 2.7 Hz)), 1.65-1.82 (4H, 1.73 (ddddd, J = 12.7, 6.8, 6.6, 2.8, 2.7 Hz), 1.74 (ddddd, J = 12.7, 6.8, 6.6, 2.8, 2.7 Hz)), 1.91 (1H, qdt, J = 6.8, 6.6, 3.8 Hz), 3.22-3.38 (4H, 3.30 (dt, J = 14.5, 6.8 Hz), 3.32 (d, J = 3.8 Hz), 3.32 (d, J = 3.8 Hz)), 3.64 (2H, dt, J = 14.5, 2.8 Hz), 4.23 (1H, quint, J = 6.7 Hz), 6.50 (1H, dd, J = 7.2, 0.5 Hz), 7.92 (1H, dd, J = 7.2, 1.9 Hz), 8.56 (1H, dd, J = 1.9, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (5.0) constrains possibilities.\n * Explain how the spectral hints (δ 15.5 (1C, s), 17.8 (1C, s), 24.2 (1C, s), 25.5 (2C, s), 36.8 (1C, s), 50.0 (2C, s), 51.4 (1C, s), 66.6 (1C, s), 110.3 (1C, s), 127.8 (1C, s), 136.6 (1C, s), 148.2 (1C, s), 150.4 (1C, s), δ 0.98 (3H, d, J = 6.8 Hz), 1.39-1.60 (5H, 1.45 (d, J = 6.7 Hz), 1.53 (dtt, J = 13.1, 6.6, 2.7 Hz)), 1.65-1.82 (4H, 1.73 (ddddd, J = 12.7, 6.8, 6.6, 2.8, 2.7 Hz), 1.74 (ddddd, J = 12.7, 6.8, 6.6, 2.8, 2.7 Hz)), 1.91 (1H, qdt, J = 6.8, 6.6, 3.8 Hz), 3.22-3.38 (4H, 3.30 (dt, J = 14.5, 6.8 Hz), 3.32 (d, J = 3.8 Hz), 3.32 (d, J = 3.8 Hz)), 3.64 (2H, dt, J = 14.5, 2.8 Hz), 4.23 (1H, quint, J = 6.7 Hz), 6.50 (1H, dd, J = 7.2, 0.5 Hz), 7.92 (1H, dd, J = 7.2, 1.9 Hz), 8.56 (1H, dd, J = 1.9, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C15H25N3O3S\nDoU: 5.0\nSpectral Hints: δ 15.5 (1C, s), 17.8 (1C, s), 24.2 (1C, s), 25.5 (2C, s), 36.8 (1C, s), 50.0 (2C, s), 51.4 (1C, s), 66.6 (1C, s), 110.3 (1C, s), 127.8 (1C, s), 136.6 (1C, s), 148.2 (1C, s), 150.4 (1C, s), δ 0.98 (3H, d, J = 6.8 Hz), 1.39-1.60 (5H, 1.45 (d, J = 6.7 Hz), 1.53 (dtt, J = 13.1, 6.6, 2.7 Hz)), 1.65-1.82 (4H, 1.73 (ddddd, J = 12.7, 6.8, 6.6, 2.8, 2.7 Hz), 1.74 (ddddd, J = 12.7, 6.8, 6.6, 2.8, 2.7 Hz)), 1.91 (1H, qdt, J = 6.8, 6.6, 3.8 Hz), 3.22-3.38 (4H, 3.30 (dt, J = 14.5, 6.8 Hz), 3.32 (d, J = 3.8 Hz), 3.32 (d, J = 3.8 Hz)), 3.64 (2H, dt, J = 14.5, 2.8 Hz), 4.23 (1H, quint, J = 6.7 Hz), 6.50 (1H, dd, J = 7.2, 0.5 Hz), 7.92 (1H, dd, J = 7.2, 1.9 Hz), 8.56 (1H, dd, J = 1.9, 0.5 Hz)",
"role": "user"
}
] |
COCCn1nc(C)c(NC(=O)N2CCC[C@H]2c2cccc(C)c2)c1C | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C20H28N4O2\n* Degree of Unsaturation (DoU): 9.0\n* Spectral Hints: δ 11.2 (1C, s), 11.6 (1C, s), 21.0 (1C, s), 24.5 (1C, s), 34.4 (1C, s), 47.2 (1C, s), 47.6 (1C, s), 58.8 (1C, s), 59.0 (1C, s), 68.4 (1C, s), 116.0 (1C, s), 127.0 (1C, s), 127.8 (1C, s), 129.4 (1C, s), 133.5 (1C, s), 136.3 (1C, s), 137.4 (1C, s), 137.8 (1C, s), 149.8 (1C, s), 153.7 (1C, s), δ 1.90-2.31 (13H, 1.99 (dddd, J = 12.4, 7.1, 5.6, 1.4 Hz), 2.01 (dtdd, J = 13.2, 9.2, 5.6, 5.4 Hz), 2.00 (dddt, J = 13.2, 5.7, 5.6, 1.4 Hz), 2.06 (s), 2.14 (dddd, J = 12.4, 9.2, 7.4, 5.7 Hz), 2.15 (s), 2.26 (s)), 3.21 (3H, s), 3.37-3.61 (2H, 3.44 (ddd, J = 14.8, 5.4, 1.4 Hz), 3.52 (ddd, J = 14.8, 9.3, 5.6 Hz)), 3.65-3.77 (2H, 3.71 (t, J = 6.4 Hz), 3.71 (t, J = 6.4 Hz)), 4.04-4.16 (2H, 4.10 (t, J = 6.4 Hz), 4.10 (t, J = 6.4 Hz)), 4.97 (1H, dd, J = 7.4, 7.1 Hz), 6.88 (1H, dt, J = 8.0, 1.6 Hz), 6.94-7.12 (2H, 7.00 (dt, J = 7.9, 1.6 Hz), 7.06 (td, J = 1.6, 0.5 Hz)), 7.26 (1H, td, J = 7.9, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (9.0) constrains possibilities.\n * Explain how the spectral hints (δ 11.2 (1C, s), 11.6 (1C, s), 21.0 (1C, s), 24.5 (1C, s), 34.4 (1C, s), 47.2 (1C, s), 47.6 (1C, s), 58.8 (1C, s), 59.0 (1C, s), 68.4 (1C, s), 116.0 (1C, s), 127.0 (1C, s), 127.8 (1C, s), 129.4 (1C, s), 133.5 (1C, s), 136.3 (1C, s), 137.4 (1C, s), 137.8 (1C, s), 149.8 (1C, s), 153.7 (1C, s), δ 1.90-2.31 (13H, 1.99 (dddd, J = 12.4, 7.1, 5.6, 1.4 Hz), 2.01 (dtdd, J = 13.2, 9.2, 5.6, 5.4 Hz), 2.00 (dddt, J = 13.2, 5.7, 5.6, 1.4 Hz), 2.06 (s), 2.14 (dddd, J = 12.4, 9.2, 7.4, 5.7 Hz), 2.15 (s), 2.26 (s)), 3.21 (3H, s), 3.37-3.61 (2H, 3.44 (ddd, J = 14.8, 5.4, 1.4 Hz), 3.52 (ddd, J = 14.8, 9.3, 5.6 Hz)), 3.65-3.77 (2H, 3.71 (t, J = 6.4 Hz), 3.71 (t, J = 6.4 Hz)), 4.04-4.16 (2H, 4.10 (t, J = 6.4 Hz), 4.10 (t, J = 6.4 Hz)), 4.97 (1H, dd, J = 7.4, 7.1 Hz), 6.88 (1H, dt, J = 8.0, 1.6 Hz), 6.94-7.12 (2H, 7.00 (dt, J = 7.9, 1.6 Hz), 7.06 (td, J = 1.6, 0.5 Hz)), 7.26 (1H, td, J = 7.9, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C20H28N4O2\nDoU: 9.0\nSpectral Hints: δ 11.2 (1C, s), 11.6 (1C, s), 21.0 (1C, s), 24.5 (1C, s), 34.4 (1C, s), 47.2 (1C, s), 47.6 (1C, s), 58.8 (1C, s), 59.0 (1C, s), 68.4 (1C, s), 116.0 (1C, s), 127.0 (1C, s), 127.8 (1C, s), 129.4 (1C, s), 133.5 (1C, s), 136.3 (1C, s), 137.4 (1C, s), 137.8 (1C, s), 149.8 (1C, s), 153.7 (1C, s), δ 1.90-2.31 (13H, 1.99 (dddd, J = 12.4, 7.1, 5.6, 1.4 Hz), 2.01 (dtdd, J = 13.2, 9.2, 5.6, 5.4 Hz), 2.00 (dddt, J = 13.2, 5.7, 5.6, 1.4 Hz), 2.06 (s), 2.14 (dddd, J = 12.4, 9.2, 7.4, 5.7 Hz), 2.15 (s), 2.26 (s)), 3.21 (3H, s), 3.37-3.61 (2H, 3.44 (ddd, J = 14.8, 5.4, 1.4 Hz), 3.52 (ddd, J = 14.8, 9.3, 5.6 Hz)), 3.65-3.77 (2H, 3.71 (t, J = 6.4 Hz), 3.71 (t, J = 6.4 Hz)), 4.04-4.16 (2H, 4.10 (t, J = 6.4 Hz), 4.10 (t, J = 6.4 Hz)), 4.97 (1H, dd, J = 7.4, 7.1 Hz), 6.88 (1H, dt, J = 8.0, 1.6 Hz), 6.94-7.12 (2H, 7.00 (dt, J = 7.9, 1.6 Hz), 7.06 (td, J = 1.6, 0.5 Hz)), 7.26 (1H, td, J = 7.9, 0.5 Hz)",
"role": "user"
}
] |
Fc1ccc(Oc2ccnc(Sc3nnc(-c4cccs4)o3)n2)cc1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C16H9FN4O2S2\n* Degree of Unsaturation (DoU): 14.0\n* Spectral Hints: δ 108.7 (1C, s), 116.8 (2C, s), 122.0 (2C, s), 126.7 (1C, s), 128.7 (1C, s), 131.2 (1C, s), 132.1 (1C, s), 148.9 (1C, s), 156.3 (1C, s), 159.9 (1C, s), 161.2 (1C, s), 163.0 (1C, s), 163.3 (1C, s), 171.0 (1C, s), δ 6.35 (1H, d, J = 5.9 Hz), 7.04-7.18 (5H, 7.10 (dd, J = 8.0, 5.1 Hz), 7.10 (ddd, J = 8.2, 1.4, 0.5 Hz), 7.11 (ddd, J = 8.2, 1.9, 0.5 Hz)), 7.54-7.74 (2H, 7.60 (dd, J = 5.1, 1.2 Hz), 7.67 (dd, J = 8.0, 1.2 Hz)), 8.04 (1H, d, J = 5.9 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (14.0) constrains possibilities.\n * Explain how the spectral hints (δ 108.7 (1C, s), 116.8 (2C, s), 122.0 (2C, s), 126.7 (1C, s), 128.7 (1C, s), 131.2 (1C, s), 132.1 (1C, s), 148.9 (1C, s), 156.3 (1C, s), 159.9 (1C, s), 161.2 (1C, s), 163.0 (1C, s), 163.3 (1C, s), 171.0 (1C, s), δ 6.35 (1H, d, J = 5.9 Hz), 7.04-7.18 (5H, 7.10 (dd, J = 8.0, 5.1 Hz), 7.10 (ddd, J = 8.2, 1.4, 0.5 Hz), 7.11 (ddd, J = 8.2, 1.9, 0.5 Hz)), 7.54-7.74 (2H, 7.60 (dd, J = 5.1, 1.2 Hz), 7.67 (dd, J = 8.0, 1.2 Hz)), 8.04 (1H, d, J = 5.9 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C16H9FN4O2S2\nDoU: 14.0\nSpectral Hints: δ 108.7 (1C, s), 116.8 (2C, s), 122.0 (2C, s), 126.7 (1C, s), 128.7 (1C, s), 131.2 (1C, s), 132.1 (1C, s), 148.9 (1C, s), 156.3 (1C, s), 159.9 (1C, s), 161.2 (1C, s), 163.0 (1C, s), 163.3 (1C, s), 171.0 (1C, s), δ 6.35 (1H, d, J = 5.9 Hz), 7.04-7.18 (5H, 7.10 (dd, J = 8.0, 5.1 Hz), 7.10 (ddd, J = 8.2, 1.4, 0.5 Hz), 7.11 (ddd, J = 8.2, 1.9, 0.5 Hz)), 7.54-7.74 (2H, 7.60 (dd, J = 5.1, 1.2 Hz), 7.67 (dd, J = 8.0, 1.2 Hz)), 8.04 (1H, d, J = 5.9 Hz)",
"role": "user"
}
] |
CC[C@@H](C)n1nccc1NC(=O)C(=O)N1CCc2cc(F)ccc2C1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C18H21FN4O2\n* Degree of Unsaturation (DoU): 10.0\n* Spectral Hints: δ 11.4 (1C, s), 18.0 (1C, s), 26.1 (1C, s), 28.9 (1C, s), 42.7 (1C, s), 45.5 (1C, s), 53.1 (1C, s), 113.8 (1C, s), 115.3 (1C, s), 117.0 (1C, s), 128.8 (1C, s), 133.7 (1C, s), 136.8 (1C, s), 137.7 (1C, s), 141.4 (1C, s), 161.3-161.6 (2C, 161.4 (s), 161.5 (s)), 172.4 (1C, s), δ 0.94 (3H, t, J = 7.1 Hz), 1.39 (3H, d, J = 6.7 Hz), 1.90-2.02 (2H, 1.96 (quint, J = 7.1 Hz), 1.96 (quint, J = 7.1 Hz)), 2.79-3.07 (2H, 2.87 (ddd, J = 14.1, 4.1, 1.8 Hz), 2.98 (ddd, J = 14.1, 9.9, 4.3 Hz)), 3.31 (1H, ddd, J = 15.5, 4.3, 1.8 Hz), 3.63 (1H, ddd, J = 15.5, 9.9, 4.1 Hz), 4.35-4.61 (3H, 4.42 (d, J = 15.2 Hz), 4.51 (d, J = 15.2 Hz), 4.55 (tq, J = 7.1, 6.7 Hz)), 5.79 (1H, d, J = 4.1 Hz), 6.85 (1H, dd, J = 8.5, 1.6 Hz), 6.94-7.16 (3H, 7.00 (dd, J = 1.6, 0.5 Hz), 7.10 (dd, J = 8.5, 0.5 Hz), 7.11 (d, J = 4.1 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (10.0) constrains possibilities.\n * Explain how the spectral hints (δ 11.4 (1C, s), 18.0 (1C, s), 26.1 (1C, s), 28.9 (1C, s), 42.7 (1C, s), 45.5 (1C, s), 53.1 (1C, s), 113.8 (1C, s), 115.3 (1C, s), 117.0 (1C, s), 128.8 (1C, s), 133.7 (1C, s), 136.8 (1C, s), 137.7 (1C, s), 141.4 (1C, s), 161.3-161.6 (2C, 161.4 (s), 161.5 (s)), 172.4 (1C, s), δ 0.94 (3H, t, J = 7.1 Hz), 1.39 (3H, d, J = 6.7 Hz), 1.90-2.02 (2H, 1.96 (quint, J = 7.1 Hz), 1.96 (quint, J = 7.1 Hz)), 2.79-3.07 (2H, 2.87 (ddd, J = 14.1, 4.1, 1.8 Hz), 2.98 (ddd, J = 14.1, 9.9, 4.3 Hz)), 3.31 (1H, ddd, J = 15.5, 4.3, 1.8 Hz), 3.63 (1H, ddd, J = 15.5, 9.9, 4.1 Hz), 4.35-4.61 (3H, 4.42 (d, J = 15.2 Hz), 4.51 (d, J = 15.2 Hz), 4.55 (tq, J = 7.1, 6.7 Hz)), 5.79 (1H, d, J = 4.1 Hz), 6.85 (1H, dd, J = 8.5, 1.6 Hz), 6.94-7.16 (3H, 7.00 (dd, J = 1.6, 0.5 Hz), 7.10 (dd, J = 8.5, 0.5 Hz), 7.11 (d, J = 4.1 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C18H21FN4O2\nDoU: 10.0\nSpectral Hints: δ 11.4 (1C, s), 18.0 (1C, s), 26.1 (1C, s), 28.9 (1C, s), 42.7 (1C, s), 45.5 (1C, s), 53.1 (1C, s), 113.8 (1C, s), 115.3 (1C, s), 117.0 (1C, s), 128.8 (1C, s), 133.7 (1C, s), 136.8 (1C, s), 137.7 (1C, s), 141.4 (1C, s), 161.3-161.6 (2C, 161.4 (s), 161.5 (s)), 172.4 (1C, s), δ 0.94 (3H, t, J = 7.1 Hz), 1.39 (3H, d, J = 6.7 Hz), 1.90-2.02 (2H, 1.96 (quint, J = 7.1 Hz), 1.96 (quint, J = 7.1 Hz)), 2.79-3.07 (2H, 2.87 (ddd, J = 14.1, 4.1, 1.8 Hz), 2.98 (ddd, J = 14.1, 9.9, 4.3 Hz)), 3.31 (1H, ddd, J = 15.5, 4.3, 1.8 Hz), 3.63 (1H, ddd, J = 15.5, 9.9, 4.1 Hz), 4.35-4.61 (3H, 4.42 (d, J = 15.2 Hz), 4.51 (d, J = 15.2 Hz), 4.55 (tq, J = 7.1, 6.7 Hz)), 5.79 (1H, d, J = 4.1 Hz), 6.85 (1H, dd, J = 8.5, 1.6 Hz), 6.94-7.16 (3H, 7.00 (dd, J = 1.6, 0.5 Hz), 7.10 (dd, J = 8.5, 0.5 Hz), 7.11 (d, J = 4.1 Hz))",
"role": "user"
}
] |
Cc1ccc(-c2cnc(CCC(=O)N(C)C3CCOCC3)o2)cc1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C19H24N2O3\n* Degree of Unsaturation (DoU): 9.0\n* Spectral Hints: δ 21.4 (1C, s), 22.4 (1C, s), 28.5 (2C, s), 29.3 (1C, s), 32.0 (1C, s), 58.7 (1C, s), 67.0 (2C, s), 120.8 (1C, s), 122.0 (1C, s), 124.5 (2C, s), 129.7 (2C, s), 139.3 (1C, s), 150.1 (1C, s), 155.0 (1C, s), 169.5 (1C, s), δ 2.04 (4H, dddd, J = 13.4, 6.8, 6.6, 2.7 Hz), 2.29 (3H, s), 2.61 (2H, t, J = 5.7 Hz), 2.76 (3H, s), 3.24 (2H, t, J = 5.7 Hz), 3.56 (4H, ddd, J = 10.4, 6.6, 2.7 Hz), 3.76 (1H, tt, J = 10.2, 3.5 Hz), 7.17-7.33 (3H, 7.22 (s), 7.27 (ddd, J = 8.2, 1.2, 0.4 Hz)), 7.79 (2H, ddd, J = 8.2, 1.5, 0.4 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (9.0) constrains possibilities.\n * Explain how the spectral hints (δ 21.4 (1C, s), 22.4 (1C, s), 28.5 (2C, s), 29.3 (1C, s), 32.0 (1C, s), 58.7 (1C, s), 67.0 (2C, s), 120.8 (1C, s), 122.0 (1C, s), 124.5 (2C, s), 129.7 (2C, s), 139.3 (1C, s), 150.1 (1C, s), 155.0 (1C, s), 169.5 (1C, s), δ 2.04 (4H, dddd, J = 13.4, 6.8, 6.6, 2.7 Hz), 2.29 (3H, s), 2.61 (2H, t, J = 5.7 Hz), 2.76 (3H, s), 3.24 (2H, t, J = 5.7 Hz), 3.56 (4H, ddd, J = 10.4, 6.6, 2.7 Hz), 3.76 (1H, tt, J = 10.2, 3.5 Hz), 7.17-7.33 (3H, 7.22 (s), 7.27 (ddd, J = 8.2, 1.2, 0.4 Hz)), 7.79 (2H, ddd, J = 8.2, 1.5, 0.4 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C19H24N2O3\nDoU: 9.0\nSpectral Hints: δ 21.4 (1C, s), 22.4 (1C, s), 28.5 (2C, s), 29.3 (1C, s), 32.0 (1C, s), 58.7 (1C, s), 67.0 (2C, s), 120.8 (1C, s), 122.0 (1C, s), 124.5 (2C, s), 129.7 (2C, s), 139.3 (1C, s), 150.1 (1C, s), 155.0 (1C, s), 169.5 (1C, s), δ 2.04 (4H, dddd, J = 13.4, 6.8, 6.6, 2.7 Hz), 2.29 (3H, s), 2.61 (2H, t, J = 5.7 Hz), 2.76 (3H, s), 3.24 (2H, t, J = 5.7 Hz), 3.56 (4H, ddd, J = 10.4, 6.6, 2.7 Hz), 3.76 (1H, tt, J = 10.2, 3.5 Hz), 7.17-7.33 (3H, 7.22 (s), 7.27 (ddd, J = 8.2, 1.2, 0.4 Hz)), 7.79 (2H, ddd, J = 8.2, 1.5, 0.4 Hz)",
"role": "user"
}
] |
C[C@H](CNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)Oc1ccc(F)cc1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C21H19FN2O3\n* Degree of Unsaturation (DoU): 13.0\n* Spectral Hints: δ 19.6 (1C, s), 50.0 (1C, s), 72.2 (1C, s), 112.7 (1C, s), 114.6 (2C, s), 116.0 (2C, s), 120.4 (1C, s), 126.5 (2C, s), 128.7 (2C, s), 129.3 (1C, s), 132.3 (1C, s), 145.7 (1C, s), 152.7 (1C, s), 154.5 (1C, s), 159.9 (1C, s), 162.3 (1C, s), 164.8 (1C, s), δ 1.27 (3H, d, J = 6.4 Hz), 3.34-3.46 (2H, 3.40 (d, J = 6.4 Hz), 3.40 (d, J = 6.4 Hz)), 4.64 (1H, h, J = 6.4 Hz), 6.87 (2H, ddd, J = 8.6, 2.7, 0.6 Hz), 6.97-7.14 (3H, 7.03 (d, J = 1.9 Hz), 7.07 (ddd, J = 8.6, 1.4, 0.6 Hz)), 7.47-7.61 (4H, 7.54 (dddd, J = 7.8, 7.3, 1.4, 0.4 Hz), 7.54 (dddd, J = 7.8, 1.7, 1.4, 0.4 Hz)), 7.70 (1H, tt, J = 7.3, 1.7 Hz), 8.08 (1H, d, J = 1.9 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (13.0) constrains possibilities.\n * Explain how the spectral hints (δ 19.6 (1C, s), 50.0 (1C, s), 72.2 (1C, s), 112.7 (1C, s), 114.6 (2C, s), 116.0 (2C, s), 120.4 (1C, s), 126.5 (2C, s), 128.7 (2C, s), 129.3 (1C, s), 132.3 (1C, s), 145.7 (1C, s), 152.7 (1C, s), 154.5 (1C, s), 159.9 (1C, s), 162.3 (1C, s), 164.8 (1C, s), δ 1.27 (3H, d, J = 6.4 Hz), 3.34-3.46 (2H, 3.40 (d, J = 6.4 Hz), 3.40 (d, J = 6.4 Hz)), 4.64 (1H, h, J = 6.4 Hz), 6.87 (2H, ddd, J = 8.6, 2.7, 0.6 Hz), 6.97-7.14 (3H, 7.03 (d, J = 1.9 Hz), 7.07 (ddd, J = 8.6, 1.4, 0.6 Hz)), 7.47-7.61 (4H, 7.54 (dddd, J = 7.8, 7.3, 1.4, 0.4 Hz), 7.54 (dddd, J = 7.8, 1.7, 1.4, 0.4 Hz)), 7.70 (1H, tt, J = 7.3, 1.7 Hz), 8.08 (1H, d, J = 1.9 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C21H19FN2O3\nDoU: 13.0\nSpectral Hints: δ 19.6 (1C, s), 50.0 (1C, s), 72.2 (1C, s), 112.7 (1C, s), 114.6 (2C, s), 116.0 (2C, s), 120.4 (1C, s), 126.5 (2C, s), 128.7 (2C, s), 129.3 (1C, s), 132.3 (1C, s), 145.7 (1C, s), 152.7 (1C, s), 154.5 (1C, s), 159.9 (1C, s), 162.3 (1C, s), 164.8 (1C, s), δ 1.27 (3H, d, J = 6.4 Hz), 3.34-3.46 (2H, 3.40 (d, J = 6.4 Hz), 3.40 (d, J = 6.4 Hz)), 4.64 (1H, h, J = 6.4 Hz), 6.87 (2H, ddd, J = 8.6, 2.7, 0.6 Hz), 6.97-7.14 (3H, 7.03 (d, J = 1.9 Hz), 7.07 (ddd, J = 8.6, 1.4, 0.6 Hz)), 7.47-7.61 (4H, 7.54 (dddd, J = 7.8, 7.3, 1.4, 0.4 Hz), 7.54 (dddd, J = 7.8, 1.7, 1.4, 0.4 Hz)), 7.70 (1H, tt, J = 7.3, 1.7 Hz), 8.08 (1H, d, J = 1.9 Hz)",
"role": "user"
}
] |
CCOC(=O)c1c(NC(=O)[C@H]2CCCN2S(C)(=O)=O)sc2ccccc12 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C17H20N2O5S2\n* Degree of Unsaturation (DoU): 9.0\n* Spectral Hints: δ 14.3 (1C, s), 23.5 (1C, s), 29.3 (1C, s), 34.5 (1C, s), 48.9 (1C, s), 59.5 (1C, s), 59.9 (1C, s), 108.9 (1C, s), 120.1 (1C, s), 120.6 (1C, s), 122.5 (1C, s), 125.4 (1C, s), 127.0 (1C, s), 137.8 (1C, s), 156.7 (1C, s), 165.7 (1C, s), 172.6 (1C, s), δ 1.19 (3H, t, J = 7.1 Hz), 1.89-2.26 (4H, 1.97 (dddt, J = 13.3, 5.7, 5.6, 1.4 Hz), 2.06 (dddd, J = 14.1, 9.2, 7.4, 5.7 Hz), 2.10 (dtdd, J = 13.3, 9.2, 5.6, 5.4 Hz), 2.17 (dddd, J = 14.1, 7.1, 5.6, 1.4 Hz)), 3.01 (3H, s), 3.40-3.61 (2H, 3.48 (ddd, J = 13.1, 5.4, 1.4 Hz), 3.53 (ddd, J = 13.1, 9.3, 5.6 Hz)), 4.13-4.24 (2H, 4.19 (q, J = 7.1 Hz), 4.19 (q, J = 7.1 Hz)), 4.54 (1H, dd, J = 7.4, 7.1 Hz), 7.35-7.69 (3H, 7.42 (ddd, J = 7.8, 6.9, 1.7 Hz), 7.49 (ddd, J = 7.8, 1.7, 0.5 Hz), 7.62 (ddd, J = 8.6, 6.9, 1.7 Hz)), 7.83 (1H, ddd, J = 8.6, 1.7, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (9.0) constrains possibilities.\n * Explain how the spectral hints (δ 14.3 (1C, s), 23.5 (1C, s), 29.3 (1C, s), 34.5 (1C, s), 48.9 (1C, s), 59.5 (1C, s), 59.9 (1C, s), 108.9 (1C, s), 120.1 (1C, s), 120.6 (1C, s), 122.5 (1C, s), 125.4 (1C, s), 127.0 (1C, s), 137.8 (1C, s), 156.7 (1C, s), 165.7 (1C, s), 172.6 (1C, s), δ 1.19 (3H, t, J = 7.1 Hz), 1.89-2.26 (4H, 1.97 (dddt, J = 13.3, 5.7, 5.6, 1.4 Hz), 2.06 (dddd, J = 14.1, 9.2, 7.4, 5.7 Hz), 2.10 (dtdd, J = 13.3, 9.2, 5.6, 5.4 Hz), 2.17 (dddd, J = 14.1, 7.1, 5.6, 1.4 Hz)), 3.01 (3H, s), 3.40-3.61 (2H, 3.48 (ddd, J = 13.1, 5.4, 1.4 Hz), 3.53 (ddd, J = 13.1, 9.3, 5.6 Hz)), 4.13-4.24 (2H, 4.19 (q, J = 7.1 Hz), 4.19 (q, J = 7.1 Hz)), 4.54 (1H, dd, J = 7.4, 7.1 Hz), 7.35-7.69 (3H, 7.42 (ddd, J = 7.8, 6.9, 1.7 Hz), 7.49 (ddd, J = 7.8, 1.7, 0.5 Hz), 7.62 (ddd, J = 8.6, 6.9, 1.7 Hz)), 7.83 (1H, ddd, J = 8.6, 1.7, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C17H20N2O5S2\nDoU: 9.0\nSpectral Hints: δ 14.3 (1C, s), 23.5 (1C, s), 29.3 (1C, s), 34.5 (1C, s), 48.9 (1C, s), 59.5 (1C, s), 59.9 (1C, s), 108.9 (1C, s), 120.1 (1C, s), 120.6 (1C, s), 122.5 (1C, s), 125.4 (1C, s), 127.0 (1C, s), 137.8 (1C, s), 156.7 (1C, s), 165.7 (1C, s), 172.6 (1C, s), δ 1.19 (3H, t, J = 7.1 Hz), 1.89-2.26 (4H, 1.97 (dddt, J = 13.3, 5.7, 5.6, 1.4 Hz), 2.06 (dddd, J = 14.1, 9.2, 7.4, 5.7 Hz), 2.10 (dtdd, J = 13.3, 9.2, 5.6, 5.4 Hz), 2.17 (dddd, J = 14.1, 7.1, 5.6, 1.4 Hz)), 3.01 (3H, s), 3.40-3.61 (2H, 3.48 (ddd, J = 13.1, 5.4, 1.4 Hz), 3.53 (ddd, J = 13.1, 9.3, 5.6 Hz)), 4.13-4.24 (2H, 4.19 (q, J = 7.1 Hz), 4.19 (q, J = 7.1 Hz)), 4.54 (1H, dd, J = 7.4, 7.1 Hz), 7.35-7.69 (3H, 7.42 (ddd, J = 7.8, 6.9, 1.7 Hz), 7.49 (ddd, J = 7.8, 1.7, 0.5 Hz), 7.62 (ddd, J = 8.6, 6.9, 1.7 Hz)), 7.83 (1H, ddd, J = 8.6, 1.7, 0.5 Hz)",
"role": "user"
}
] |
Cc1ccc(C(=O)Cc2cccc(O)c2)cc1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C15H14O2\n* Degree of Unsaturation (DoU): 9.0\n* Spectral Hints: δ 21.4 (1C, s), 43.3 (1C, s), 113.7 (1C, s), 116.2 (1C, s), 126.6 (1C, s), 128.2 (1C, s), 128.7 (2C, s), 129.1 (1C, s), 129.4 (2C, s), 132.0 (1C, s), 142.7 (1C, s), 157.2 (1C, s), 197.4 (1C, s), δ 2.33 (3H, s), 3.80 (2H, s), 6.81-6.98 (3H, 6.87 (ddd, J = 2.8, 2.0, 0.5 Hz), 6.89 (ddd, J = 8.2, 2.8, 2.5 Hz), 6.91 (ddd, J = 7.9, 2.5, 2.0 Hz)), 7.09-7.29 (3H, 7.16 (ddd, J = 8.5, 1.2, 0.4 Hz), 7.22 (ddd, J = 8.2, 7.9, 0.5 Hz)), 7.90 (2H, ddd, J = 8.5, 1.7, 0.4 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (9.0) constrains possibilities.\n * Explain how the spectral hints (δ 21.4 (1C, s), 43.3 (1C, s), 113.7 (1C, s), 116.2 (1C, s), 126.6 (1C, s), 128.2 (1C, s), 128.7 (2C, s), 129.1 (1C, s), 129.4 (2C, s), 132.0 (1C, s), 142.7 (1C, s), 157.2 (1C, s), 197.4 (1C, s), δ 2.33 (3H, s), 3.80 (2H, s), 6.81-6.98 (3H, 6.87 (ddd, J = 2.8, 2.0, 0.5 Hz), 6.89 (ddd, J = 8.2, 2.8, 2.5 Hz), 6.91 (ddd, J = 7.9, 2.5, 2.0 Hz)), 7.09-7.29 (3H, 7.16 (ddd, J = 8.5, 1.2, 0.4 Hz), 7.22 (ddd, J = 8.2, 7.9, 0.5 Hz)), 7.90 (2H, ddd, J = 8.5, 1.7, 0.4 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C15H14O2\nDoU: 9.0\nSpectral Hints: δ 21.4 (1C, s), 43.3 (1C, s), 113.7 (1C, s), 116.2 (1C, s), 126.6 (1C, s), 128.2 (1C, s), 128.7 (2C, s), 129.1 (1C, s), 129.4 (2C, s), 132.0 (1C, s), 142.7 (1C, s), 157.2 (1C, s), 197.4 (1C, s), δ 2.33 (3H, s), 3.80 (2H, s), 6.81-6.98 (3H, 6.87 (ddd, J = 2.8, 2.0, 0.5 Hz), 6.89 (ddd, J = 8.2, 2.8, 2.5 Hz), 6.91 (ddd, J = 7.9, 2.5, 2.0 Hz)), 7.09-7.29 (3H, 7.16 (ddd, J = 8.5, 1.2, 0.4 Hz), 7.22 (ddd, J = 8.2, 7.9, 0.5 Hz)), 7.90 (2H, ddd, J = 8.5, 1.7, 0.4 Hz)",
"role": "user"
}
] |
Cc1ccccc1-c1nn(CN2CCCc3ccc(S(C)(=O)=O)cc32)c(=S)o1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C20H21N3O3S2\n* Degree of Unsaturation (DoU): 12.0\n* Spectral Hints: δ 19.4 (1C, s), 21.8 (1C, s), 27.1 (1C, s), 39.0 (1C, s), 44.5 (1C, s), 50.0 (1C, s), 116.0 (1C, s), 124.0 (1C, s), 124.4 (1C, s), 125.6 (1C, s), 127.7-127.8 (2C, 127.7 (s), 127.8 (s)), 128.0 (1C, s), 128.8 (1C, s), 129.9 (1C, s), 134.9 (1C, s), 138.3 (1C, s), 141.6 (1C, s), 162.1 (1C, s), 175.8 (1C, s), δ 1.93 (2H, ddddd, J = 14.2, 7.2, 6.9, 3.0, 1.9 Hz), 2.23 (3H, s), 2.73 (2H, ddd, J = 13.3, 7.1, 3.1 Hz), 3.01-3.17 (5H, 3.09 (ddd, J = 15.6, 6.9, 1.9 Hz), 3.08 (s)), 4.62 (2H, s), 7.12-7.61 (7H, 7.20 (ddd, J = 8.0, 7.5, 1.3 Hz), 7.29 (dd, J = 8.0, 0.5 Hz), 7.32 (ddd, J = 7.9, 7.5, 1.1 Hz), 7.35 (ddd, J = 8.0, 1.1, 0.5 Hz), 7.44 (dd, J = 1.6, 0.5 Hz), 7.53 (ddd, J = 7.9, 1.3, 0.5 Hz), 7.55 (dd, J = 8.0, 1.6 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (12.0) constrains possibilities.\n * Explain how the spectral hints (δ 19.4 (1C, s), 21.8 (1C, s), 27.1 (1C, s), 39.0 (1C, s), 44.5 (1C, s), 50.0 (1C, s), 116.0 (1C, s), 124.0 (1C, s), 124.4 (1C, s), 125.6 (1C, s), 127.7-127.8 (2C, 127.7 (s), 127.8 (s)), 128.0 (1C, s), 128.8 (1C, s), 129.9 (1C, s), 134.9 (1C, s), 138.3 (1C, s), 141.6 (1C, s), 162.1 (1C, s), 175.8 (1C, s), δ 1.93 (2H, ddddd, J = 14.2, 7.2, 6.9, 3.0, 1.9 Hz), 2.23 (3H, s), 2.73 (2H, ddd, J = 13.3, 7.1, 3.1 Hz), 3.01-3.17 (5H, 3.09 (ddd, J = 15.6, 6.9, 1.9 Hz), 3.08 (s)), 4.62 (2H, s), 7.12-7.61 (7H, 7.20 (ddd, J = 8.0, 7.5, 1.3 Hz), 7.29 (dd, J = 8.0, 0.5 Hz), 7.32 (ddd, J = 7.9, 7.5, 1.1 Hz), 7.35 (ddd, J = 8.0, 1.1, 0.5 Hz), 7.44 (dd, J = 1.6, 0.5 Hz), 7.53 (ddd, J = 7.9, 1.3, 0.5 Hz), 7.55 (dd, J = 8.0, 1.6 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C20H21N3O3S2\nDoU: 12.0\nSpectral Hints: δ 19.4 (1C, s), 21.8 (1C, s), 27.1 (1C, s), 39.0 (1C, s), 44.5 (1C, s), 50.0 (1C, s), 116.0 (1C, s), 124.0 (1C, s), 124.4 (1C, s), 125.6 (1C, s), 127.7-127.8 (2C, 127.7 (s), 127.8 (s)), 128.0 (1C, s), 128.8 (1C, s), 129.9 (1C, s), 134.9 (1C, s), 138.3 (1C, s), 141.6 (1C, s), 162.1 (1C, s), 175.8 (1C, s), δ 1.93 (2H, ddddd, J = 14.2, 7.2, 6.9, 3.0, 1.9 Hz), 2.23 (3H, s), 2.73 (2H, ddd, J = 13.3, 7.1, 3.1 Hz), 3.01-3.17 (5H, 3.09 (ddd, J = 15.6, 6.9, 1.9 Hz), 3.08 (s)), 4.62 (2H, s), 7.12-7.61 (7H, 7.20 (ddd, J = 8.0, 7.5, 1.3 Hz), 7.29 (dd, J = 8.0, 0.5 Hz), 7.32 (ddd, J = 7.9, 7.5, 1.1 Hz), 7.35 (ddd, J = 8.0, 1.1, 0.5 Hz), 7.44 (dd, J = 1.6, 0.5 Hz), 7.53 (ddd, J = 7.9, 1.3, 0.5 Hz), 7.55 (dd, J = 8.0, 1.6 Hz))",
"role": "user"
}
] |
CCOc1cccc([C@H](C)NC[C@@](C)(O)c2ccc(F)cc2F)c1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C19H23F2NO2\n* Degree of Unsaturation (DoU): 8.0\n* Spectral Hints: δ 14.7 (1C, s), 23.7 (1C, s), 29.6 (1C, s), 43.4 (1C, s), 51.1 (1C, s), 63.7 (1C, s), 74.8 (1C, s), 104.9 (1C, s), 112.0-112.1 (2C, 112.0 (s), 112.1 (s)), 121.8 (1C, s), 123.6 (1C, s), 127.3 (1C, s), 130.0 (1C, s), 131.8 (1C, s), 135.6 (1C, s), 159.4 (1C, s), 162.2 (1C, s), 165.7 (1C, s), δ 1.19-1.32 (6H, 1.25 (t, J = 7.0 Hz), 1.25 (t, J = 7.0 Hz), 1.26 (d, J = 6.7 Hz)), 1.45 (3H, s), 3.00-3.10 (2H, 3.05 (s), 3.05 (s)), 3.95-4.06 (2H, 4.00 (q, J = 7.0 Hz), 4.00 (q, J = 7.0 Hz)), 4.13 (1H, q, J = 6.7 Hz), 6.82-7.04 (4H, 6.88 (ddd, J = 8.2, 2.9, 2.4 Hz), 6.94 (dd, J = 8.4, 1.6 Hz), 6.96 (ddd, J = 2.9, 2.8, 0.5 Hz), 6.98 (ddd, J = 8.2, 2.8, 2.4 Hz)), 7.22 (1H, td, J = 8.2, 0.5 Hz), 7.38-7.52 (2H, 7.44 (dd, J = 1.6, 0.5 Hz), 7.46 (dd, J = 8.4, 0.5 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (8.0) constrains possibilities.\n * Explain how the spectral hints (δ 14.7 (1C, s), 23.7 (1C, s), 29.6 (1C, s), 43.4 (1C, s), 51.1 (1C, s), 63.7 (1C, s), 74.8 (1C, s), 104.9 (1C, s), 112.0-112.1 (2C, 112.0 (s), 112.1 (s)), 121.8 (1C, s), 123.6 (1C, s), 127.3 (1C, s), 130.0 (1C, s), 131.8 (1C, s), 135.6 (1C, s), 159.4 (1C, s), 162.2 (1C, s), 165.7 (1C, s), δ 1.19-1.32 (6H, 1.25 (t, J = 7.0 Hz), 1.25 (t, J = 7.0 Hz), 1.26 (d, J = 6.7 Hz)), 1.45 (3H, s), 3.00-3.10 (2H, 3.05 (s), 3.05 (s)), 3.95-4.06 (2H, 4.00 (q, J = 7.0 Hz), 4.00 (q, J = 7.0 Hz)), 4.13 (1H, q, J = 6.7 Hz), 6.82-7.04 (4H, 6.88 (ddd, J = 8.2, 2.9, 2.4 Hz), 6.94 (dd, J = 8.4, 1.6 Hz), 6.96 (ddd, J = 2.9, 2.8, 0.5 Hz), 6.98 (ddd, J = 8.2, 2.8, 2.4 Hz)), 7.22 (1H, td, J = 8.2, 0.5 Hz), 7.38-7.52 (2H, 7.44 (dd, J = 1.6, 0.5 Hz), 7.46 (dd, J = 8.4, 0.5 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C19H23F2NO2\nDoU: 8.0\nSpectral Hints: δ 14.7 (1C, s), 23.7 (1C, s), 29.6 (1C, s), 43.4 (1C, s), 51.1 (1C, s), 63.7 (1C, s), 74.8 (1C, s), 104.9 (1C, s), 112.0-112.1 (2C, 112.0 (s), 112.1 (s)), 121.8 (1C, s), 123.6 (1C, s), 127.3 (1C, s), 130.0 (1C, s), 131.8 (1C, s), 135.6 (1C, s), 159.4 (1C, s), 162.2 (1C, s), 165.7 (1C, s), δ 1.19-1.32 (6H, 1.25 (t, J = 7.0 Hz), 1.25 (t, J = 7.0 Hz), 1.26 (d, J = 6.7 Hz)), 1.45 (3H, s), 3.00-3.10 (2H, 3.05 (s), 3.05 (s)), 3.95-4.06 (2H, 4.00 (q, J = 7.0 Hz), 4.00 (q, J = 7.0 Hz)), 4.13 (1H, q, J = 6.7 Hz), 6.82-7.04 (4H, 6.88 (ddd, J = 8.2, 2.9, 2.4 Hz), 6.94 (dd, J = 8.4, 1.6 Hz), 6.96 (ddd, J = 2.9, 2.8, 0.5 Hz), 6.98 (ddd, J = 8.2, 2.8, 2.4 Hz)), 7.22 (1H, td, J = 8.2, 0.5 Hz), 7.38-7.52 (2H, 7.44 (dd, J = 1.6, 0.5 Hz), 7.46 (dd, J = 8.4, 0.5 Hz))",
"role": "user"
}
] |
CC[C@@H]1CCCCCN1C(=O)c1cnc2sc(C)cn2c1=O | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C16H21N3O2S\n* Degree of Unsaturation (DoU): 8.0\n* Spectral Hints: δ 11.2 (1C, s), 11.9 (1C, s), 26.2-26.4 (2C, 26.3 (s), 26.3 (s)), 28.3 (1C, s), 28.7 (1C, s), 31.7 (1C, s), 51.4 (1C, s), 120.4 (1C, s), 121.2 (1C, s), 124.9 (1C, s), 133.2 (1C, s), 159.3 (1C, s), 160.6 (1C, s), 160.8 (1C, s), 162.1 (1C, s), δ 0.82 (3H, t, J = 6.7 Hz), 1.33-1.74 (10H, 1.42 (ddddd, J = 11.7, 6.7, 5.4, 1.5, 1.4 Hz), 1.48 (ddddd, J = 13.3, 10.3, 9.3, 2.9, 1.4 Hz), 1.54 (ddddd, J = 13.3, 5.4, 2.9, 2.8, 1.4 Hz), 1.58 (dddt, J = 11.7, 9.3, 7.7, 1.4 Hz), 1.59 (dddd, J = 13.1, 10.3, 9.8, 2.8 Hz), 1.64 (ddddd, J = 12.8, 9.3, 7.7, 4.8, 1.5 Hz), 1.64 (dtd, J = 13.1, 2.9, 1.7 Hz), 1.63 (qd, J = 6.7, 6.4 Hz), 1.63 (qd, J = 6.7, 6.4 Hz), 1.66 (dddt, J = 12.8, 6.7, 5.1, 1.5 Hz)), 2.25 (3H, s), 3.44 (1H, ddd, J = 15.9, 4.8, 1.5 Hz), 3.54-3.73 (2H, 3.61 (dtd, J = 9.8, 6.4, 1.7 Hz), 3.64 (ddd, J = 15.9, 9.3, 5.1 Hz)), 7.61 (1H, s), 8.06 (1H, s)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (8.0) constrains possibilities.\n * Explain how the spectral hints (δ 11.2 (1C, s), 11.9 (1C, s), 26.2-26.4 (2C, 26.3 (s), 26.3 (s)), 28.3 (1C, s), 28.7 (1C, s), 31.7 (1C, s), 51.4 (1C, s), 120.4 (1C, s), 121.2 (1C, s), 124.9 (1C, s), 133.2 (1C, s), 159.3 (1C, s), 160.6 (1C, s), 160.8 (1C, s), 162.1 (1C, s), δ 0.82 (3H, t, J = 6.7 Hz), 1.33-1.74 (10H, 1.42 (ddddd, J = 11.7, 6.7, 5.4, 1.5, 1.4 Hz), 1.48 (ddddd, J = 13.3, 10.3, 9.3, 2.9, 1.4 Hz), 1.54 (ddddd, J = 13.3, 5.4, 2.9, 2.8, 1.4 Hz), 1.58 (dddt, J = 11.7, 9.3, 7.7, 1.4 Hz), 1.59 (dddd, J = 13.1, 10.3, 9.8, 2.8 Hz), 1.64 (ddddd, J = 12.8, 9.3, 7.7, 4.8, 1.5 Hz), 1.64 (dtd, J = 13.1, 2.9, 1.7 Hz), 1.63 (qd, J = 6.7, 6.4 Hz), 1.63 (qd, J = 6.7, 6.4 Hz), 1.66 (dddt, J = 12.8, 6.7, 5.1, 1.5 Hz)), 2.25 (3H, s), 3.44 (1H, ddd, J = 15.9, 4.8, 1.5 Hz), 3.54-3.73 (2H, 3.61 (dtd, J = 9.8, 6.4, 1.7 Hz), 3.64 (ddd, J = 15.9, 9.3, 5.1 Hz)), 7.61 (1H, s), 8.06 (1H, s)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C16H21N3O2S\nDoU: 8.0\nSpectral Hints: δ 11.2 (1C, s), 11.9 (1C, s), 26.2-26.4 (2C, 26.3 (s), 26.3 (s)), 28.3 (1C, s), 28.7 (1C, s), 31.7 (1C, s), 51.4 (1C, s), 120.4 (1C, s), 121.2 (1C, s), 124.9 (1C, s), 133.2 (1C, s), 159.3 (1C, s), 160.6 (1C, s), 160.8 (1C, s), 162.1 (1C, s), δ 0.82 (3H, t, J = 6.7 Hz), 1.33-1.74 (10H, 1.42 (ddddd, J = 11.7, 6.7, 5.4, 1.5, 1.4 Hz), 1.48 (ddddd, J = 13.3, 10.3, 9.3, 2.9, 1.4 Hz), 1.54 (ddddd, J = 13.3, 5.4, 2.9, 2.8, 1.4 Hz), 1.58 (dddt, J = 11.7, 9.3, 7.7, 1.4 Hz), 1.59 (dddd, J = 13.1, 10.3, 9.8, 2.8 Hz), 1.64 (ddddd, J = 12.8, 9.3, 7.7, 4.8, 1.5 Hz), 1.64 (dtd, J = 13.1, 2.9, 1.7 Hz), 1.63 (qd, J = 6.7, 6.4 Hz), 1.63 (qd, J = 6.7, 6.4 Hz), 1.66 (dddt, J = 12.8, 6.7, 5.1, 1.5 Hz)), 2.25 (3H, s), 3.44 (1H, ddd, J = 15.9, 4.8, 1.5 Hz), 3.54-3.73 (2H, 3.61 (dtd, J = 9.8, 6.4, 1.7 Hz), 3.64 (ddd, J = 15.9, 9.3, 5.1 Hz)), 7.61 (1H, s), 8.06 (1H, s)",
"role": "user"
}
] |
O=C(Nc1ccccc1)NC1CCN(C(=O)[C@H]2CCCC[C@H]2C(F)(F)F)CC1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C20H26F3N3O2\n* Degree of Unsaturation (DoU): 8.0\n* Spectral Hints: δ 24.0-24.1 (2C, 24.1 (s), 24.1 (s)), 26.8-26.9 (2C, 26.8 (s), 26.8 (s)), 32.1-32.1 (2C, 32.1 (s), 32.1 (s)), 42.6-42.6 (2C, 42.6 (s), 42.6 (s)), 46.0-46.0 (2C, 46.0 (s), 46.0 (s)), 48.6 (1C, s), 118.9 (2C, s), 123.6 (1C, s), 124.0 (1C, s), 128.9 (2C, s), 139.8 (1C, s), 153.1 (1C, s), 174.5 (1C, s), δ 1.33-1.97 (12H, 1.40 (dquint, J = 14.3, 2.8 Hz), 1.42 (dquint, J = 15.5, 2.8 Hz), 1.49 (dtt, J = 15.5, 10.3, 2.8 Hz), 1.49 (dtt, J = 14.3, 10.3, 2.8 Hz), 1.60 (dq, J = 13.1, 2.8 Hz), 1.65 (dtd, J = 13.1, 10.3, 2.8 Hz), 1.68 (dq, J = 18.2, 2.8 Hz), 1.73 (ddt, J = 18.2, 10.3, 2.8 Hz), 1.82 (dtd, J = 13.2, 2.8, 2.7 Hz), 1.89 (ddt, J = 13.2, 10.3, 6.8 Hz)), 2.53 (1H, dt, J = 10.3, 2.8 Hz), 3.02 (1H, q, J = 2.8 Hz), 3.30-3.46 (4H, 3.38 (ddd, J = 14.8, 6.8, 2.8 Hz), 3.38 (ddd, J = 14.8, 6.8, 2.8 Hz)), 3.94 (1H, tt, J = 10.3, 2.7 Hz), 7.08 (1H, tt, J = 7.8, 1.2 Hz), 7.20-7.42 (4H, 7.27 (dddd, J = 8.2, 7.8, 1.4, 0.5 Hz), 7.36 (dddd, J = 8.2, 1.5, 1.2, 0.5 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (8.0) constrains possibilities.\n * Explain how the spectral hints (δ 24.0-24.1 (2C, 24.1 (s), 24.1 (s)), 26.8-26.9 (2C, 26.8 (s), 26.8 (s)), 32.1-32.1 (2C, 32.1 (s), 32.1 (s)), 42.6-42.6 (2C, 42.6 (s), 42.6 (s)), 46.0-46.0 (2C, 46.0 (s), 46.0 (s)), 48.6 (1C, s), 118.9 (2C, s), 123.6 (1C, s), 124.0 (1C, s), 128.9 (2C, s), 139.8 (1C, s), 153.1 (1C, s), 174.5 (1C, s), δ 1.33-1.97 (12H, 1.40 (dquint, J = 14.3, 2.8 Hz), 1.42 (dquint, J = 15.5, 2.8 Hz), 1.49 (dtt, J = 15.5, 10.3, 2.8 Hz), 1.49 (dtt, J = 14.3, 10.3, 2.8 Hz), 1.60 (dq, J = 13.1, 2.8 Hz), 1.65 (dtd, J = 13.1, 10.3, 2.8 Hz), 1.68 (dq, J = 18.2, 2.8 Hz), 1.73 (ddt, J = 18.2, 10.3, 2.8 Hz), 1.82 (dtd, J = 13.2, 2.8, 2.7 Hz), 1.89 (ddt, J = 13.2, 10.3, 6.8 Hz)), 2.53 (1H, dt, J = 10.3, 2.8 Hz), 3.02 (1H, q, J = 2.8 Hz), 3.30-3.46 (4H, 3.38 (ddd, J = 14.8, 6.8, 2.8 Hz), 3.38 (ddd, J = 14.8, 6.8, 2.8 Hz)), 3.94 (1H, tt, J = 10.3, 2.7 Hz), 7.08 (1H, tt, J = 7.8, 1.2 Hz), 7.20-7.42 (4H, 7.27 (dddd, J = 8.2, 7.8, 1.4, 0.5 Hz), 7.36 (dddd, J = 8.2, 1.5, 1.2, 0.5 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C20H26F3N3O2\nDoU: 8.0\nSpectral Hints: δ 24.0-24.1 (2C, 24.1 (s), 24.1 (s)), 26.8-26.9 (2C, 26.8 (s), 26.8 (s)), 32.1-32.1 (2C, 32.1 (s), 32.1 (s)), 42.6-42.6 (2C, 42.6 (s), 42.6 (s)), 46.0-46.0 (2C, 46.0 (s), 46.0 (s)), 48.6 (1C, s), 118.9 (2C, s), 123.6 (1C, s), 124.0 (1C, s), 128.9 (2C, s), 139.8 (1C, s), 153.1 (1C, s), 174.5 (1C, s), δ 1.33-1.97 (12H, 1.40 (dquint, J = 14.3, 2.8 Hz), 1.42 (dquint, J = 15.5, 2.8 Hz), 1.49 (dtt, J = 15.5, 10.3, 2.8 Hz), 1.49 (dtt, J = 14.3, 10.3, 2.8 Hz), 1.60 (dq, J = 13.1, 2.8 Hz), 1.65 (dtd, J = 13.1, 10.3, 2.8 Hz), 1.68 (dq, J = 18.2, 2.8 Hz), 1.73 (ddt, J = 18.2, 10.3, 2.8 Hz), 1.82 (dtd, J = 13.2, 2.8, 2.7 Hz), 1.89 (ddt, J = 13.2, 10.3, 6.8 Hz)), 2.53 (1H, dt, J = 10.3, 2.8 Hz), 3.02 (1H, q, J = 2.8 Hz), 3.30-3.46 (4H, 3.38 (ddd, J = 14.8, 6.8, 2.8 Hz), 3.38 (ddd, J = 14.8, 6.8, 2.8 Hz)), 3.94 (1H, tt, J = 10.3, 2.7 Hz), 7.08 (1H, tt, J = 7.8, 1.2 Hz), 7.20-7.42 (4H, 7.27 (dddd, J = 8.2, 7.8, 1.4, 0.5 Hz), 7.36 (dddd, J = 8.2, 1.5, 1.2, 0.5 Hz))",
"role": "user"
}
] |
C#CCN(Cc1cc(Br)cc(OC)c1O)[C@@H]1CCS(=O)(=O)C1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C15H18BrNO4S\n* Degree of Unsaturation (DoU): 7.0\n* Spectral Hints: δ -2.1 (1C, s), δ 0.06 (4H, s)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (7.0) constrains possibilities.\n * Explain how the spectral hints (δ -2.1 (1C, s), δ 0.06 (4H, s)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C15H18BrNO4S\nDoU: 7.0\nSpectral Hints: δ -2.1 (1C, s), δ 0.06 (4H, s)",
"role": "user"
}
] |
C[C@@](O)(CNC(=O)C1CCCC1)c1cccs1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C13H19NO2S\n* Degree of Unsaturation (DoU): 5.0\n* Spectral Hints: δ 25.8-25.9 (3C, 25.8 (s), 25.9 (s), 25.9 (s)), 29.8-29.9 (2C, 29.8 (s), 29.8 (s)), 43.4 (1C, s), 46.3 (1C, s), 72.6 (1C, s), 128.0 (1C, s), 132.9 (1C, s), 133.2 (1C, s), 134.2 (1C, s), 172.6 (1C, s), δ 1.29 (3H, s), 1.59-2.03 (8H, 1.67 (ddddd, J = 12.0, 5.4, 4.2, 3.6, 1.4 Hz), 1.82 (ddddd, J = 12.0, 9.4, 8.1, 6.5, 5.4 Hz), 1.92 (dddd, J = 13.6, 8.1, 5.8, 3.6 Hz), 1.94 (dddd, J = 13.6, 7.5, 6.5, 4.2 Hz)), 3.01 (1H, dddd, J = 8.1, 7.6, 7.0, 4.1 Hz), 3.55-3.65 (2H, 3.60 (s), 3.60 (s)), 7.19 (1H, dd, J = 8.1, 5.0 Hz), 7.29-7.46 (2H, 7.35 (dd, J = 8.1, 1.4 Hz), 7.40 (dd, J = 5.0, 1.4 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (5.0) constrains possibilities.\n * Explain how the spectral hints (δ 25.8-25.9 (3C, 25.8 (s), 25.9 (s), 25.9 (s)), 29.8-29.9 (2C, 29.8 (s), 29.8 (s)), 43.4 (1C, s), 46.3 (1C, s), 72.6 (1C, s), 128.0 (1C, s), 132.9 (1C, s), 133.2 (1C, s), 134.2 (1C, s), 172.6 (1C, s), δ 1.29 (3H, s), 1.59-2.03 (8H, 1.67 (ddddd, J = 12.0, 5.4, 4.2, 3.6, 1.4 Hz), 1.82 (ddddd, J = 12.0, 9.4, 8.1, 6.5, 5.4 Hz), 1.92 (dddd, J = 13.6, 8.1, 5.8, 3.6 Hz), 1.94 (dddd, J = 13.6, 7.5, 6.5, 4.2 Hz)), 3.01 (1H, dddd, J = 8.1, 7.6, 7.0, 4.1 Hz), 3.55-3.65 (2H, 3.60 (s), 3.60 (s)), 7.19 (1H, dd, J = 8.1, 5.0 Hz), 7.29-7.46 (2H, 7.35 (dd, J = 8.1, 1.4 Hz), 7.40 (dd, J = 5.0, 1.4 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C13H19NO2S\nDoU: 5.0\nSpectral Hints: δ 25.8-25.9 (3C, 25.8 (s), 25.9 (s), 25.9 (s)), 29.8-29.9 (2C, 29.8 (s), 29.8 (s)), 43.4 (1C, s), 46.3 (1C, s), 72.6 (1C, s), 128.0 (1C, s), 132.9 (1C, s), 133.2 (1C, s), 134.2 (1C, s), 172.6 (1C, s), δ 1.29 (3H, s), 1.59-2.03 (8H, 1.67 (ddddd, J = 12.0, 5.4, 4.2, 3.6, 1.4 Hz), 1.82 (ddddd, J = 12.0, 9.4, 8.1, 6.5, 5.4 Hz), 1.92 (dddd, J = 13.6, 8.1, 5.8, 3.6 Hz), 1.94 (dddd, J = 13.6, 7.5, 6.5, 4.2 Hz)), 3.01 (1H, dddd, J = 8.1, 7.6, 7.0, 4.1 Hz), 3.55-3.65 (2H, 3.60 (s), 3.60 (s)), 7.19 (1H, dd, J = 8.1, 5.0 Hz), 7.29-7.46 (2H, 7.35 (dd, J = 8.1, 1.4 Hz), 7.40 (dd, J = 5.0, 1.4 Hz))",
"role": "user"
}
] |
O[C@H](CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)CN1CCOCC1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C20H25N5O2S\n* Degree of Unsaturation (DoU): 11.0\n* Spectral Hints: δ 7.2-7.3 (2C, 7.2 (s), 7.2 (s)), 35.5 (1C, s), 49.9 (1C, s), 53.9 (2C, s), 60.8 (1C, s), 66.9 (2C, s), 69.2 (1C, s), 108.9 (1C, s), 112.2 (1C, s), 115.5 (1C, s), 119.4 (1C, s), 120.3 (1C, s), 122.0 (1C, s), 124.1 (1C, s), 136.4 (1C, s), 141.9 (1C, s), 159.0 (1C, s), δ 1.06-1.26 (4H, 1.15 (ddt, J = 12.7, 8.1, 7.5 Hz), 1.18 (dtd, J = 12.7, 8.1, 7.5 Hz)), 2.41-2.55 (4H, 2.47 (dt, J = 10.1, 2.8 Hz), 2.48 (dt, J = 10.1, 6.4 Hz)), 2.70 (2H, d, J = 2.7 Hz), 3.32-3.43 (2H, 3.38 (d, J = 4.6 Hz), 3.38 (d, J = 4.6 Hz)), 3.53-3.68 (4H, 3.60 (ddd, J = 11.9, 6.4, 2.8 Hz), 3.60 (ddd, J = 11.9, 6.4, 2.8 Hz)), 3.97 (1H, tt, J = 4.6, 2.7 Hz), 4.13 (1H, tt, J = 8.1, 7.5 Hz), 6.97-7.12 (2H, 7.03 (td, J = 7.8, 1.1 Hz), 7.05 (ddd, J = 8.1, 7.7, 1.6 Hz)), 7.64 (1H, dddd, J = 8.1, 1.1, 0.5, 0.4 Hz), 7.86 (1H, ddt, J = 7.8, 1.6, 0.4 Hz), 8.34 (1H, dd, J = 0.5, 0.4 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (11.0) constrains possibilities.\n * Explain how the spectral hints (δ 7.2-7.3 (2C, 7.2 (s), 7.2 (s)), 35.5 (1C, s), 49.9 (1C, s), 53.9 (2C, s), 60.8 (1C, s), 66.9 (2C, s), 69.2 (1C, s), 108.9 (1C, s), 112.2 (1C, s), 115.5 (1C, s), 119.4 (1C, s), 120.3 (1C, s), 122.0 (1C, s), 124.1 (1C, s), 136.4 (1C, s), 141.9 (1C, s), 159.0 (1C, s), δ 1.06-1.26 (4H, 1.15 (ddt, J = 12.7, 8.1, 7.5 Hz), 1.18 (dtd, J = 12.7, 8.1, 7.5 Hz)), 2.41-2.55 (4H, 2.47 (dt, J = 10.1, 2.8 Hz), 2.48 (dt, J = 10.1, 6.4 Hz)), 2.70 (2H, d, J = 2.7 Hz), 3.32-3.43 (2H, 3.38 (d, J = 4.6 Hz), 3.38 (d, J = 4.6 Hz)), 3.53-3.68 (4H, 3.60 (ddd, J = 11.9, 6.4, 2.8 Hz), 3.60 (ddd, J = 11.9, 6.4, 2.8 Hz)), 3.97 (1H, tt, J = 4.6, 2.7 Hz), 4.13 (1H, tt, J = 8.1, 7.5 Hz), 6.97-7.12 (2H, 7.03 (td, J = 7.8, 1.1 Hz), 7.05 (ddd, J = 8.1, 7.7, 1.6 Hz)), 7.64 (1H, dddd, J = 8.1, 1.1, 0.5, 0.4 Hz), 7.86 (1H, ddt, J = 7.8, 1.6, 0.4 Hz), 8.34 (1H, dd, J = 0.5, 0.4 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C20H25N5O2S\nDoU: 11.0\nSpectral Hints: δ 7.2-7.3 (2C, 7.2 (s), 7.2 (s)), 35.5 (1C, s), 49.9 (1C, s), 53.9 (2C, s), 60.8 (1C, s), 66.9 (2C, s), 69.2 (1C, s), 108.9 (1C, s), 112.2 (1C, s), 115.5 (1C, s), 119.4 (1C, s), 120.3 (1C, s), 122.0 (1C, s), 124.1 (1C, s), 136.4 (1C, s), 141.9 (1C, s), 159.0 (1C, s), δ 1.06-1.26 (4H, 1.15 (ddt, J = 12.7, 8.1, 7.5 Hz), 1.18 (dtd, J = 12.7, 8.1, 7.5 Hz)), 2.41-2.55 (4H, 2.47 (dt, J = 10.1, 2.8 Hz), 2.48 (dt, J = 10.1, 6.4 Hz)), 2.70 (2H, d, J = 2.7 Hz), 3.32-3.43 (2H, 3.38 (d, J = 4.6 Hz), 3.38 (d, J = 4.6 Hz)), 3.53-3.68 (4H, 3.60 (ddd, J = 11.9, 6.4, 2.8 Hz), 3.60 (ddd, J = 11.9, 6.4, 2.8 Hz)), 3.97 (1H, tt, J = 4.6, 2.7 Hz), 4.13 (1H, tt, J = 8.1, 7.5 Hz), 6.97-7.12 (2H, 7.03 (td, J = 7.8, 1.1 Hz), 7.05 (ddd, J = 8.1, 7.7, 1.6 Hz)), 7.64 (1H, dddd, J = 8.1, 1.1, 0.5, 0.4 Hz), 7.86 (1H, ddt, J = 7.8, 1.6, 0.4 Hz), 8.34 (1H, dd, J = 0.5, 0.4 Hz)",
"role": "user"
}
] |
O=C(c1cc2ccc(Cl)cc2[nH]1)N1CCC[C@@H]1Cn1nnc(-c2cccs2)n1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C19H17ClN6OS\n* Degree of Unsaturation (DoU): 14.0\n* Spectral Hints: δ 24.3 (1C, s), 28.1 (1C, s), 46.7 (1C, s), 49.5 (1C, s), 61.2 (1C, s), 108.0 (1C, s), 111.0 (1C, s), 121.0 (1C, s), 121.5 (1C, s), 125.4 (1C, s), 125.6 (1C, s), 126.4 (1C, s), 127.2 (1C, s), 128.2 (1C, s), 130.2 (1C, s), 135.9 (1C, s), 136.5 (1C, s), 141.9 (1C, s), 158.6 (1C, s), δ 1.82-2.23 (4H, 1.90 (dddd, J = 13.1, 7.1, 5.6, 1.4 Hz), 1.99 (dddt, J = 13.0, 5.7, 5.6, 1.4 Hz), 2.01 (dtdd, J = 13.0, 9.2, 5.6, 5.4 Hz), 2.14 (dddd, J = 13.1, 9.2, 7.4, 5.7 Hz)), 3.33-3.63 (2H, 3.41 (ddd, J = 15.0, 5.4, 1.4 Hz), 3.54 (ddd, J = 15.0, 9.3, 5.6 Hz)), 4.07 (1H, ddt, J = 7.4, 7.1, 6.3 Hz), 4.58-4.70 (2H, 4.64 (d, J = 6.3 Hz), 4.64 (d, J = 6.3 Hz)), 6.88-7.17 (3H, 6.93 (dt, J = 1.1, 0.5 Hz), 7.01 (ddd, J = 8.9, 1.1, 0.4 Hz), 7.10 (dd, J = 8.1, 5.0 Hz)), 7.34 (1H, ddd, J = 8.9, 1.8, 0.6 Hz), 7.54-7.71 (3H, 7.60 (dd, J = 5.0, 1.3 Hz), 7.63 (dd, J = 8.1, 1.3 Hz), 7.66 (dt, J = 1.8, 0.5 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (14.0) constrains possibilities.\n * Explain how the spectral hints (δ 24.3 (1C, s), 28.1 (1C, s), 46.7 (1C, s), 49.5 (1C, s), 61.2 (1C, s), 108.0 (1C, s), 111.0 (1C, s), 121.0 (1C, s), 121.5 (1C, s), 125.4 (1C, s), 125.6 (1C, s), 126.4 (1C, s), 127.2 (1C, s), 128.2 (1C, s), 130.2 (1C, s), 135.9 (1C, s), 136.5 (1C, s), 141.9 (1C, s), 158.6 (1C, s), δ 1.82-2.23 (4H, 1.90 (dddd, J = 13.1, 7.1, 5.6, 1.4 Hz), 1.99 (dddt, J = 13.0, 5.7, 5.6, 1.4 Hz), 2.01 (dtdd, J = 13.0, 9.2, 5.6, 5.4 Hz), 2.14 (dddd, J = 13.1, 9.2, 7.4, 5.7 Hz)), 3.33-3.63 (2H, 3.41 (ddd, J = 15.0, 5.4, 1.4 Hz), 3.54 (ddd, J = 15.0, 9.3, 5.6 Hz)), 4.07 (1H, ddt, J = 7.4, 7.1, 6.3 Hz), 4.58-4.70 (2H, 4.64 (d, J = 6.3 Hz), 4.64 (d, J = 6.3 Hz)), 6.88-7.17 (3H, 6.93 (dt, J = 1.1, 0.5 Hz), 7.01 (ddd, J = 8.9, 1.1, 0.4 Hz), 7.10 (dd, J = 8.1, 5.0 Hz)), 7.34 (1H, ddd, J = 8.9, 1.8, 0.6 Hz), 7.54-7.71 (3H, 7.60 (dd, J = 5.0, 1.3 Hz), 7.63 (dd, J = 8.1, 1.3 Hz), 7.66 (dt, J = 1.8, 0.5 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C19H17ClN6OS\nDoU: 14.0\nSpectral Hints: δ 24.3 (1C, s), 28.1 (1C, s), 46.7 (1C, s), 49.5 (1C, s), 61.2 (1C, s), 108.0 (1C, s), 111.0 (1C, s), 121.0 (1C, s), 121.5 (1C, s), 125.4 (1C, s), 125.6 (1C, s), 126.4 (1C, s), 127.2 (1C, s), 128.2 (1C, s), 130.2 (1C, s), 135.9 (1C, s), 136.5 (1C, s), 141.9 (1C, s), 158.6 (1C, s), δ 1.82-2.23 (4H, 1.90 (dddd, J = 13.1, 7.1, 5.6, 1.4 Hz), 1.99 (dddt, J = 13.0, 5.7, 5.6, 1.4 Hz), 2.01 (dtdd, J = 13.0, 9.2, 5.6, 5.4 Hz), 2.14 (dddd, J = 13.1, 9.2, 7.4, 5.7 Hz)), 3.33-3.63 (2H, 3.41 (ddd, J = 15.0, 5.4, 1.4 Hz), 3.54 (ddd, J = 15.0, 9.3, 5.6 Hz)), 4.07 (1H, ddt, J = 7.4, 7.1, 6.3 Hz), 4.58-4.70 (2H, 4.64 (d, J = 6.3 Hz), 4.64 (d, J = 6.3 Hz)), 6.88-7.17 (3H, 6.93 (dt, J = 1.1, 0.5 Hz), 7.01 (ddd, J = 8.9, 1.1, 0.4 Hz), 7.10 (dd, J = 8.1, 5.0 Hz)), 7.34 (1H, ddd, J = 8.9, 1.8, 0.6 Hz), 7.54-7.71 (3H, 7.60 (dd, J = 5.0, 1.3 Hz), 7.63 (dd, J = 8.1, 1.3 Hz), 7.66 (dt, J = 1.8, 0.5 Hz))",
"role": "user"
}
] |
O=Cc1ccn(-c2ccc(Br)cc2)c1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C11H8BrNO\n* Degree of Unsaturation (DoU): 8.0\n* Spectral Hints: δ 108.5 (1C, s), 116.8 (1C, s), 118.9 (1C, s), 121.9 (2C, s), 124.7 (1C, s), 129.9 (1C, s), 132.6 (2C, s), 139.4 (1C, s), 184.7 (1C, s), δ 6.63 (1H, dd, J = 3.1, 1.3 Hz), 7.44 (2H, ddd, J = 8.2, 1.5, 0.5 Hz), 7.64 (2H, ddd, J = 8.2, 1.2, 0.5 Hz), 7.87 (1H, dd, J = 3.1, 1.6 Hz), 8.32 (1H, dd, J = 1.6, 1.3 Hz), 9.99 (1H, s)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (8.0) constrains possibilities.\n * Explain how the spectral hints (δ 108.5 (1C, s), 116.8 (1C, s), 118.9 (1C, s), 121.9 (2C, s), 124.7 (1C, s), 129.9 (1C, s), 132.6 (2C, s), 139.4 (1C, s), 184.7 (1C, s), δ 6.63 (1H, dd, J = 3.1, 1.3 Hz), 7.44 (2H, ddd, J = 8.2, 1.5, 0.5 Hz), 7.64 (2H, ddd, J = 8.2, 1.2, 0.5 Hz), 7.87 (1H, dd, J = 3.1, 1.6 Hz), 8.32 (1H, dd, J = 1.6, 1.3 Hz), 9.99 (1H, s)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C11H8BrNO\nDoU: 8.0\nSpectral Hints: δ 108.5 (1C, s), 116.8 (1C, s), 118.9 (1C, s), 121.9 (2C, s), 124.7 (1C, s), 129.9 (1C, s), 132.6 (2C, s), 139.4 (1C, s), 184.7 (1C, s), δ 6.63 (1H, dd, J = 3.1, 1.3 Hz), 7.44 (2H, ddd, J = 8.2, 1.5, 0.5 Hz), 7.64 (2H, ddd, J = 8.2, 1.2, 0.5 Hz), 7.87 (1H, dd, J = 3.1, 1.6 Hz), 8.32 (1H, dd, J = 1.6, 1.3 Hz), 9.99 (1H, s)",
"role": "user"
}
] |
Cc1ccc2c(c1)-c1onc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c1CO2 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C19H22N2O3\n* Degree of Unsaturation (DoU): 10.0\n* Spectral Hints: δ 19.2 (2C, s), 20.7 (1C, s), 30.4 (2C, s), 38.4 (1C, s), 53.2 (2C, s), 65.4 (1C, s), 109.7 (1C, s), 117.5 (1C, s), 119.3 (1C, s), 129.6 (1C, s), 134.7 (1C, s), 135.9 (1C, s), 144.4 (1C, s), 152.6 (1C, s), 154.4 (1C, s), 157.1 (1C, s), δ 0.95 (6H, d, J = 7.0 Hz), 1.33 (2H, ddd, J = 15.1, 6.6, 2.7 Hz), 1.83 (2H, qdddd, J = 7.0, 6.8, 6.6, 2.8, 2.7 Hz), 2.33 (3H, s), 3.23-3.45 (4H, 3.30 (dd, J = 15.3, 2.8 Hz), 3.38 (dd, J = 15.3, 6.8 Hz)), 5.96 (1H, d, J = 13.5 Hz), 6.11 (1H, d, J = 13.5 Hz), 7.15 (1H, dd, J = 8.2, 0.4 Hz), 7.32 (1H, dd, J = 8.2, 1.5 Hz), 7.43 (1H, dd, J = 1.5, 0.4 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (10.0) constrains possibilities.\n * Explain how the spectral hints (δ 19.2 (2C, s), 20.7 (1C, s), 30.4 (2C, s), 38.4 (1C, s), 53.2 (2C, s), 65.4 (1C, s), 109.7 (1C, s), 117.5 (1C, s), 119.3 (1C, s), 129.6 (1C, s), 134.7 (1C, s), 135.9 (1C, s), 144.4 (1C, s), 152.6 (1C, s), 154.4 (1C, s), 157.1 (1C, s), δ 0.95 (6H, d, J = 7.0 Hz), 1.33 (2H, ddd, J = 15.1, 6.6, 2.7 Hz), 1.83 (2H, qdddd, J = 7.0, 6.8, 6.6, 2.8, 2.7 Hz), 2.33 (3H, s), 3.23-3.45 (4H, 3.30 (dd, J = 15.3, 2.8 Hz), 3.38 (dd, J = 15.3, 6.8 Hz)), 5.96 (1H, d, J = 13.5 Hz), 6.11 (1H, d, J = 13.5 Hz), 7.15 (1H, dd, J = 8.2, 0.4 Hz), 7.32 (1H, dd, J = 8.2, 1.5 Hz), 7.43 (1H, dd, J = 1.5, 0.4 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C19H22N2O3\nDoU: 10.0\nSpectral Hints: δ 19.2 (2C, s), 20.7 (1C, s), 30.4 (2C, s), 38.4 (1C, s), 53.2 (2C, s), 65.4 (1C, s), 109.7 (1C, s), 117.5 (1C, s), 119.3 (1C, s), 129.6 (1C, s), 134.7 (1C, s), 135.9 (1C, s), 144.4 (1C, s), 152.6 (1C, s), 154.4 (1C, s), 157.1 (1C, s), δ 0.95 (6H, d, J = 7.0 Hz), 1.33 (2H, ddd, J = 15.1, 6.6, 2.7 Hz), 1.83 (2H, qdddd, J = 7.0, 6.8, 6.6, 2.8, 2.7 Hz), 2.33 (3H, s), 3.23-3.45 (4H, 3.30 (dd, J = 15.3, 2.8 Hz), 3.38 (dd, J = 15.3, 6.8 Hz)), 5.96 (1H, d, J = 13.5 Hz), 6.11 (1H, d, J = 13.5 Hz), 7.15 (1H, dd, J = 8.2, 0.4 Hz), 7.32 (1H, dd, J = 8.2, 1.5 Hz), 7.43 (1H, dd, J = 1.5, 0.4 Hz)",
"role": "user"
}
] |
O=C(COC(=O)c1ccc(Cl)nc1)NC(=O)Nc1ccc2c(c1)OCCO2 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C17H14ClN3O6\n* Degree of Unsaturation (DoU): 12.0\n* Spectral Hints: δ 64.2-64.3 (2C, 64.2 (s), 64.2 (s)), 65.2 (1C, s), 106.1 (1C, s), 117.3 (1C, s), 119.0 (1C, s), 124.4 (1C, s), 128.8 (1C, s), 130.4 (1C, s), 136.2 (1C, s), 139.3 (1C, s), 143.6 (1C, s), 149.2 (1C, s), 151.9 (1C, s), 153.9 (1C, s), 166.1 (1C, s), 169.1 (1C, s), δ 4.04-4.28 (4H, 4.12 (ddd, J = 13.5, 7.0, 1.8 Hz), 4.20 (ddd, J = 14.1, 7.0, 1.8 Hz)), 4.67 (2H, s), 6.60-6.82 (2H, 6.66 (dd, J = 2.2, 0.4 Hz), 6.76 (dd, J = 8.7, 0.4 Hz)), 7.33 (1H, dd, J = 8.7, 2.2 Hz), 7.58 (1H, dd, J = 8.0, 0.5 Hz), 7.88 (1H, dd, J = 8.0, 1.8 Hz), 8.59 (1H, dd, J = 1.8, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (12.0) constrains possibilities.\n * Explain how the spectral hints (δ 64.2-64.3 (2C, 64.2 (s), 64.2 (s)), 65.2 (1C, s), 106.1 (1C, s), 117.3 (1C, s), 119.0 (1C, s), 124.4 (1C, s), 128.8 (1C, s), 130.4 (1C, s), 136.2 (1C, s), 139.3 (1C, s), 143.6 (1C, s), 149.2 (1C, s), 151.9 (1C, s), 153.9 (1C, s), 166.1 (1C, s), 169.1 (1C, s), δ 4.04-4.28 (4H, 4.12 (ddd, J = 13.5, 7.0, 1.8 Hz), 4.20 (ddd, J = 14.1, 7.0, 1.8 Hz)), 4.67 (2H, s), 6.60-6.82 (2H, 6.66 (dd, J = 2.2, 0.4 Hz), 6.76 (dd, J = 8.7, 0.4 Hz)), 7.33 (1H, dd, J = 8.7, 2.2 Hz), 7.58 (1H, dd, J = 8.0, 0.5 Hz), 7.88 (1H, dd, J = 8.0, 1.8 Hz), 8.59 (1H, dd, J = 1.8, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C17H14ClN3O6\nDoU: 12.0\nSpectral Hints: δ 64.2-64.3 (2C, 64.2 (s), 64.2 (s)), 65.2 (1C, s), 106.1 (1C, s), 117.3 (1C, s), 119.0 (1C, s), 124.4 (1C, s), 128.8 (1C, s), 130.4 (1C, s), 136.2 (1C, s), 139.3 (1C, s), 143.6 (1C, s), 149.2 (1C, s), 151.9 (1C, s), 153.9 (1C, s), 166.1 (1C, s), 169.1 (1C, s), δ 4.04-4.28 (4H, 4.12 (ddd, J = 13.5, 7.0, 1.8 Hz), 4.20 (ddd, J = 14.1, 7.0, 1.8 Hz)), 4.67 (2H, s), 6.60-6.82 (2H, 6.66 (dd, J = 2.2, 0.4 Hz), 6.76 (dd, J = 8.7, 0.4 Hz)), 7.33 (1H, dd, J = 8.7, 2.2 Hz), 7.58 (1H, dd, J = 8.0, 0.5 Hz), 7.88 (1H, dd, J = 8.0, 1.8 Hz), 8.59 (1H, dd, J = 1.8, 0.5 Hz)",
"role": "user"
}
] |
CCC[C@@H]1C[C@H]1NC(=O)C1(c2ccc(F)cc2F)CCOCC1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C18H23F2NO2\n* Degree of Unsaturation (DoU): 7.0\n* Spectral Hints: δ 12.4 (1C, s), 13.4 (1C, s), 17.1 (1C, s), 19.6 (1C, s), 32.2 (1C, s), 34.4-34.4 (2C, 34.4 (s), 34.4 (s)), 49.9-49.9 (2C, 49.9 (s), 49.9 (s)), 64.0-64.1 (2C, 64.0 (s), 64.0 (s)), 104.7 (1C, s), 115.6 (1C, s), 126.5 (1C, s), 127.8 (1C, s), 157.2 (1C, s), 162.9 (1C, s), 164.8 (1C, s), δ 0.28-0.47 (2H, 0.36 (ddd, J = 8.1, 7.5, 7.1 Hz), 0.39 (ddd, J = 8.1, 7.5, 7.1 Hz)), 0.74 (1H, dtt, J = 8.1, 7.5, 6.9 Hz), 0.89 (3H, t, J = 6.5 Hz), 1.29-1.55 (4H, 1.35 (tq, J = 7.6, 6.5 Hz), 1.35 (tq, J = 7.6, 6.5 Hz), 1.48 (td, J = 7.6, 6.9 Hz), 1.48 (td, J = 7.6, 6.9 Hz)), 1.87-2.11 (4H, 1.95 (dt, J = 14.5, 6.5 Hz), 2.04 (dt, J = 14.5, 2.8 Hz)), 2.90 (1H, dt, J = 8.1, 7.5 Hz), 3.47-3.64 (4H, 3.55 (ddd, J = 18.3, 6.5, 2.8 Hz), 3.55 (ddd, J = 18.3, 6.5, 2.8 Hz)), 6.92 (1H, dd, J = 8.4, 1.6 Hz), 7.31 (1H, dd, J = 8.4, 0.6 Hz), 7.42 (1H, dd, J = 1.6, 0.6 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (7.0) constrains possibilities.\n * Explain how the spectral hints (δ 12.4 (1C, s), 13.4 (1C, s), 17.1 (1C, s), 19.6 (1C, s), 32.2 (1C, s), 34.4-34.4 (2C, 34.4 (s), 34.4 (s)), 49.9-49.9 (2C, 49.9 (s), 49.9 (s)), 64.0-64.1 (2C, 64.0 (s), 64.0 (s)), 104.7 (1C, s), 115.6 (1C, s), 126.5 (1C, s), 127.8 (1C, s), 157.2 (1C, s), 162.9 (1C, s), 164.8 (1C, s), δ 0.28-0.47 (2H, 0.36 (ddd, J = 8.1, 7.5, 7.1 Hz), 0.39 (ddd, J = 8.1, 7.5, 7.1 Hz)), 0.74 (1H, dtt, J = 8.1, 7.5, 6.9 Hz), 0.89 (3H, t, J = 6.5 Hz), 1.29-1.55 (4H, 1.35 (tq, J = 7.6, 6.5 Hz), 1.35 (tq, J = 7.6, 6.5 Hz), 1.48 (td, J = 7.6, 6.9 Hz), 1.48 (td, J = 7.6, 6.9 Hz)), 1.87-2.11 (4H, 1.95 (dt, J = 14.5, 6.5 Hz), 2.04 (dt, J = 14.5, 2.8 Hz)), 2.90 (1H, dt, J = 8.1, 7.5 Hz), 3.47-3.64 (4H, 3.55 (ddd, J = 18.3, 6.5, 2.8 Hz), 3.55 (ddd, J = 18.3, 6.5, 2.8 Hz)), 6.92 (1H, dd, J = 8.4, 1.6 Hz), 7.31 (1H, dd, J = 8.4, 0.6 Hz), 7.42 (1H, dd, J = 1.6, 0.6 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C18H23F2NO2\nDoU: 7.0\nSpectral Hints: δ 12.4 (1C, s), 13.4 (1C, s), 17.1 (1C, s), 19.6 (1C, s), 32.2 (1C, s), 34.4-34.4 (2C, 34.4 (s), 34.4 (s)), 49.9-49.9 (2C, 49.9 (s), 49.9 (s)), 64.0-64.1 (2C, 64.0 (s), 64.0 (s)), 104.7 (1C, s), 115.6 (1C, s), 126.5 (1C, s), 127.8 (1C, s), 157.2 (1C, s), 162.9 (1C, s), 164.8 (1C, s), δ 0.28-0.47 (2H, 0.36 (ddd, J = 8.1, 7.5, 7.1 Hz), 0.39 (ddd, J = 8.1, 7.5, 7.1 Hz)), 0.74 (1H, dtt, J = 8.1, 7.5, 6.9 Hz), 0.89 (3H, t, J = 6.5 Hz), 1.29-1.55 (4H, 1.35 (tq, J = 7.6, 6.5 Hz), 1.35 (tq, J = 7.6, 6.5 Hz), 1.48 (td, J = 7.6, 6.9 Hz), 1.48 (td, J = 7.6, 6.9 Hz)), 1.87-2.11 (4H, 1.95 (dt, J = 14.5, 6.5 Hz), 2.04 (dt, J = 14.5, 2.8 Hz)), 2.90 (1H, dt, J = 8.1, 7.5 Hz), 3.47-3.64 (4H, 3.55 (ddd, J = 18.3, 6.5, 2.8 Hz), 3.55 (ddd, J = 18.3, 6.5, 2.8 Hz)), 6.92 (1H, dd, J = 8.4, 1.6 Hz), 7.31 (1H, dd, J = 8.4, 0.6 Hz), 7.42 (1H, dd, J = 1.6, 0.6 Hz)",
"role": "user"
}
] |
CC[C@@H](O)C(=O)NCc1cccnc1Oc1ccccc1OC | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C17H20N2O4\n* Degree of Unsaturation (DoU): 9.0\n* Spectral Hints: δ 9.4 (1C, s), 30.6 (1C, s), 44.2 (1C, s), 55.9 (1C, s), 73.6 (1C, s), 112.3 (1C, s), 117.2 (1C, s), 121.5 (1C, s), 123.1 (1C, s), 127.1 (1C, s), 129.3 (1C, s), 132.4 (1C, s), 137.9 (1C, s), 148.0 (1C, s), 149.1 (1C, s), 160.3 (1C, s), 170.1 (1C, s), δ 0.87 (3H, t, J = 7.5 Hz), 1.83-1.95 (2H, 1.89 (quint, J = 7.5 Hz), 1.89 (quint, J = 7.5 Hz)), 3.79 (3H, s), 4.09 (1H, t, J = 7.5 Hz), 4.56-4.66 (2H, 4.61 (s), 4.61 (s)), 6.63 (1H, ddd, J = 8.3, 1.2, 0.5 Hz), 6.85-7.07 (2H, 6.92 (dd, J = 7.4, 4.6 Hz), 7.01 (ddd, J = 8.2, 1.3, 0.5 Hz)), 7.09-7.30 (2H, 7.17 (ddd, J = 8.2, 7.7, 1.2 Hz), 7.23 (ddd, J = 8.3, 7.7, 1.3 Hz)), 8.02 (1H, dd, J = 7.4, 1.9 Hz), 8.22 (1H, dd, J = 4.6, 1.9 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (9.0) constrains possibilities.\n * Explain how the spectral hints (δ 9.4 (1C, s), 30.6 (1C, s), 44.2 (1C, s), 55.9 (1C, s), 73.6 (1C, s), 112.3 (1C, s), 117.2 (1C, s), 121.5 (1C, s), 123.1 (1C, s), 127.1 (1C, s), 129.3 (1C, s), 132.4 (1C, s), 137.9 (1C, s), 148.0 (1C, s), 149.1 (1C, s), 160.3 (1C, s), 170.1 (1C, s), δ 0.87 (3H, t, J = 7.5 Hz), 1.83-1.95 (2H, 1.89 (quint, J = 7.5 Hz), 1.89 (quint, J = 7.5 Hz)), 3.79 (3H, s), 4.09 (1H, t, J = 7.5 Hz), 4.56-4.66 (2H, 4.61 (s), 4.61 (s)), 6.63 (1H, ddd, J = 8.3, 1.2, 0.5 Hz), 6.85-7.07 (2H, 6.92 (dd, J = 7.4, 4.6 Hz), 7.01 (ddd, J = 8.2, 1.3, 0.5 Hz)), 7.09-7.30 (2H, 7.17 (ddd, J = 8.2, 7.7, 1.2 Hz), 7.23 (ddd, J = 8.3, 7.7, 1.3 Hz)), 8.02 (1H, dd, J = 7.4, 1.9 Hz), 8.22 (1H, dd, J = 4.6, 1.9 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C17H20N2O4\nDoU: 9.0\nSpectral Hints: δ 9.4 (1C, s), 30.6 (1C, s), 44.2 (1C, s), 55.9 (1C, s), 73.6 (1C, s), 112.3 (1C, s), 117.2 (1C, s), 121.5 (1C, s), 123.1 (1C, s), 127.1 (1C, s), 129.3 (1C, s), 132.4 (1C, s), 137.9 (1C, s), 148.0 (1C, s), 149.1 (1C, s), 160.3 (1C, s), 170.1 (1C, s), δ 0.87 (3H, t, J = 7.5 Hz), 1.83-1.95 (2H, 1.89 (quint, J = 7.5 Hz), 1.89 (quint, J = 7.5 Hz)), 3.79 (3H, s), 4.09 (1H, t, J = 7.5 Hz), 4.56-4.66 (2H, 4.61 (s), 4.61 (s)), 6.63 (1H, ddd, J = 8.3, 1.2, 0.5 Hz), 6.85-7.07 (2H, 6.92 (dd, J = 7.4, 4.6 Hz), 7.01 (ddd, J = 8.2, 1.3, 0.5 Hz)), 7.09-7.30 (2H, 7.17 (ddd, J = 8.2, 7.7, 1.2 Hz), 7.23 (ddd, J = 8.3, 7.7, 1.3 Hz)), 8.02 (1H, dd, J = 7.4, 1.9 Hz), 8.22 (1H, dd, J = 4.6, 1.9 Hz)",
"role": "user"
}
] |
C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C23H19N5O2S2\n* Degree of Unsaturation (DoU): 17.0\n* Spectral Hints: δ 17.4 (1C, s), 42.0 (1C, s), 54.4 (1C, s), 115.1 (1C, s), 116.0 (1C, s), 125.4 (1C, s), 125.6 (1C, s), 127.2-127.3 (3C, 127.2 (s), 127.3 (s)), 127.6 (1C, s), 127.8 (1C, s), 129.7 (2C, s), 131.8-132.0 (2C, 131.8 (s), 131.9 (s)), 135.7 (1C, s), 135.9 (1C, s), 141.6 (1C, s), 141.9 (1C, s), 159.0 (1C, s), 167.3 (1C, s), 169.9 (1C, s), δ 1.35 (3H, d, J = 6.7 Hz), 4.17 (1H, q, J = 6.7 Hz), 4.29-4.47 (2H, 4.37 (d, J = 17.9 Hz), 4.39 (d, J = 17.9 Hz)), 6.98-7.63 (10H, 7.05 (ddd, J = 8.2, 7.5, 1.1 Hz), 7.08 (dd, J = 8.0, 5.2 Hz), 7.12 (ddd, J = 8.7, 7.5, 1.1 Hz), 7.21 (tt, J = 7.2, 1.2 Hz), 7.31 (ddd, J = 8.7, 1.1, 0.5 Hz), 7.43 (dd, J = 8.0, 1.2 Hz), 7.50 (dddd, J = 8.0, 7.2, 1.5, 0.5 Hz), 7.50 (dd, J = 5.2, 1.2 Hz), 7.57 (ddd, J = 8.2, 1.1, 0.5 Hz)), 7.77 (2H, dtd, J = 8.0, 1.2, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (17.0) constrains possibilities.\n * Explain how the spectral hints (δ 17.4 (1C, s), 42.0 (1C, s), 54.4 (1C, s), 115.1 (1C, s), 116.0 (1C, s), 125.4 (1C, s), 125.6 (1C, s), 127.2-127.3 (3C, 127.2 (s), 127.3 (s)), 127.6 (1C, s), 127.8 (1C, s), 129.7 (2C, s), 131.8-132.0 (2C, 131.8 (s), 131.9 (s)), 135.7 (1C, s), 135.9 (1C, s), 141.6 (1C, s), 141.9 (1C, s), 159.0 (1C, s), 167.3 (1C, s), 169.9 (1C, s), δ 1.35 (3H, d, J = 6.7 Hz), 4.17 (1H, q, J = 6.7 Hz), 4.29-4.47 (2H, 4.37 (d, J = 17.9 Hz), 4.39 (d, J = 17.9 Hz)), 6.98-7.63 (10H, 7.05 (ddd, J = 8.2, 7.5, 1.1 Hz), 7.08 (dd, J = 8.0, 5.2 Hz), 7.12 (ddd, J = 8.7, 7.5, 1.1 Hz), 7.21 (tt, J = 7.2, 1.2 Hz), 7.31 (ddd, J = 8.7, 1.1, 0.5 Hz), 7.43 (dd, J = 8.0, 1.2 Hz), 7.50 (dddd, J = 8.0, 7.2, 1.5, 0.5 Hz), 7.50 (dd, J = 5.2, 1.2 Hz), 7.57 (ddd, J = 8.2, 1.1, 0.5 Hz)), 7.77 (2H, dtd, J = 8.0, 1.2, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C23H19N5O2S2\nDoU: 17.0\nSpectral Hints: δ 17.4 (1C, s), 42.0 (1C, s), 54.4 (1C, s), 115.1 (1C, s), 116.0 (1C, s), 125.4 (1C, s), 125.6 (1C, s), 127.2-127.3 (3C, 127.2 (s), 127.3 (s)), 127.6 (1C, s), 127.8 (1C, s), 129.7 (2C, s), 131.8-132.0 (2C, 131.8 (s), 131.9 (s)), 135.7 (1C, s), 135.9 (1C, s), 141.6 (1C, s), 141.9 (1C, s), 159.0 (1C, s), 167.3 (1C, s), 169.9 (1C, s), δ 1.35 (3H, d, J = 6.7 Hz), 4.17 (1H, q, J = 6.7 Hz), 4.29-4.47 (2H, 4.37 (d, J = 17.9 Hz), 4.39 (d, J = 17.9 Hz)), 6.98-7.63 (10H, 7.05 (ddd, J = 8.2, 7.5, 1.1 Hz), 7.08 (dd, J = 8.0, 5.2 Hz), 7.12 (ddd, J = 8.7, 7.5, 1.1 Hz), 7.21 (tt, J = 7.2, 1.2 Hz), 7.31 (ddd, J = 8.7, 1.1, 0.5 Hz), 7.43 (dd, J = 8.0, 1.2 Hz), 7.50 (dddd, J = 8.0, 7.2, 1.5, 0.5 Hz), 7.50 (dd, J = 5.2, 1.2 Hz), 7.57 (ddd, J = 8.2, 1.1, 0.5 Hz)), 7.77 (2H, dtd, J = 8.0, 1.2, 0.5 Hz)",
"role": "user"
}
] |
Cc1cc(F)ccc1NC(=O)COc1ccc2c(c1)CCC2 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C18H18FNO2\n* Degree of Unsaturation (DoU): 10.0\n* Spectral Hints: δ 17.4 (1C, s), 25.6 (1C, s), 32.0 (1C, s), 33.2 (1C, s), 66.9 (1C, s), 110.5 (1C, s), 115.2 (1C, s), 117.6 (1C, s), 120.7 (1C, s), 124.5 (1C, s), 124.7 (1C, s), 128.4 (1C, s), 134.3 (1C, s), 136.1 (1C, s), 145.6 (1C, s), 157.9 (1C, s), 161.8 (1C, s), 169.1 (1C, s), δ 2.03 (2H, dtt, J = 13.8, 7.4, 4.1 Hz), 2.24 (3H, s), 2.64-2.89 (4H, 2.72 (ddd, J = 13.9, 7.3, 4.2 Hz), 2.82 (ddd, J = 7.3, 5.4, 4.2 Hz)), 4.21 (2H, s), 6.64-7.11 (6H, 6.70 (dd, J = 8.7, 0.5 Hz), 6.80 (dd, J = 2.9, 0.5 Hz), 6.84 (dd, J = 8.2, 2.9 Hz), 6.89 (dd, J = 8.2, 0.5 Hz), 7.00 (dd, J = 1.2, 0.5 Hz), 7.04 (dd, J = 8.7, 1.2 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (10.0) constrains possibilities.\n * Explain how the spectral hints (δ 17.4 (1C, s), 25.6 (1C, s), 32.0 (1C, s), 33.2 (1C, s), 66.9 (1C, s), 110.5 (1C, s), 115.2 (1C, s), 117.6 (1C, s), 120.7 (1C, s), 124.5 (1C, s), 124.7 (1C, s), 128.4 (1C, s), 134.3 (1C, s), 136.1 (1C, s), 145.6 (1C, s), 157.9 (1C, s), 161.8 (1C, s), 169.1 (1C, s), δ 2.03 (2H, dtt, J = 13.8, 7.4, 4.1 Hz), 2.24 (3H, s), 2.64-2.89 (4H, 2.72 (ddd, J = 13.9, 7.3, 4.2 Hz), 2.82 (ddd, J = 7.3, 5.4, 4.2 Hz)), 4.21 (2H, s), 6.64-7.11 (6H, 6.70 (dd, J = 8.7, 0.5 Hz), 6.80 (dd, J = 2.9, 0.5 Hz), 6.84 (dd, J = 8.2, 2.9 Hz), 6.89 (dd, J = 8.2, 0.5 Hz), 7.00 (dd, J = 1.2, 0.5 Hz), 7.04 (dd, J = 8.7, 1.2 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C18H18FNO2\nDoU: 10.0\nSpectral Hints: δ 17.4 (1C, s), 25.6 (1C, s), 32.0 (1C, s), 33.2 (1C, s), 66.9 (1C, s), 110.5 (1C, s), 115.2 (1C, s), 117.6 (1C, s), 120.7 (1C, s), 124.5 (1C, s), 124.7 (1C, s), 128.4 (1C, s), 134.3 (1C, s), 136.1 (1C, s), 145.6 (1C, s), 157.9 (1C, s), 161.8 (1C, s), 169.1 (1C, s), δ 2.03 (2H, dtt, J = 13.8, 7.4, 4.1 Hz), 2.24 (3H, s), 2.64-2.89 (4H, 2.72 (ddd, J = 13.9, 7.3, 4.2 Hz), 2.82 (ddd, J = 7.3, 5.4, 4.2 Hz)), 4.21 (2H, s), 6.64-7.11 (6H, 6.70 (dd, J = 8.7, 0.5 Hz), 6.80 (dd, J = 2.9, 0.5 Hz), 6.84 (dd, J = 8.2, 2.9 Hz), 6.89 (dd, J = 8.2, 0.5 Hz), 7.00 (dd, J = 1.2, 0.5 Hz), 7.04 (dd, J = 8.7, 1.2 Hz))",
"role": "user"
}
] |
C[C@H](NC(=O)NCCC[S@](C)=O)c1ccc(Cl)s1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C11H17ClN2O2S2\n* Degree of Unsaturation (DoU): 4.0\n* Spectral Hints: δ 19.9 (1C, s), 29.4 (1C, s), 39.2 (1C, s), 40.0 (1C, s), 54.9 (1C, s), 111.6 (1C, s), 127.9 (1C, s), 136.5 (1C, s), 141.2 (1C, s), 141.4 (1C, s), 153.1 (1C, s), δ 1.60 (3H, d, J = 6.6 Hz), 1.98-2.11 (2H, 2.05 (tt, J = 7.0, 6.6 Hz), 2.05 (tt, J = 7.0, 6.6 Hz)), 2.80 (3H, s), 3.11-3.23 (2H, 3.17 (t, J = 6.6 Hz), 3.17 (t, J = 6.6 Hz)), 3.52-3.63 (2H, 3.58 (t, J = 7.0 Hz), 3.58 (t, J = 7.0 Hz)), 5.03 (1H, q, J = 6.6 Hz), 7.11 (1H, d, J = 8.2 Hz), 7.32 (1H, d, J = 8.2 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (4.0) constrains possibilities.\n * Explain how the spectral hints (δ 19.9 (1C, s), 29.4 (1C, s), 39.2 (1C, s), 40.0 (1C, s), 54.9 (1C, s), 111.6 (1C, s), 127.9 (1C, s), 136.5 (1C, s), 141.2 (1C, s), 141.4 (1C, s), 153.1 (1C, s), δ 1.60 (3H, d, J = 6.6 Hz), 1.98-2.11 (2H, 2.05 (tt, J = 7.0, 6.6 Hz), 2.05 (tt, J = 7.0, 6.6 Hz)), 2.80 (3H, s), 3.11-3.23 (2H, 3.17 (t, J = 6.6 Hz), 3.17 (t, J = 6.6 Hz)), 3.52-3.63 (2H, 3.58 (t, J = 7.0 Hz), 3.58 (t, J = 7.0 Hz)), 5.03 (1H, q, J = 6.6 Hz), 7.11 (1H, d, J = 8.2 Hz), 7.32 (1H, d, J = 8.2 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C11H17ClN2O2S2\nDoU: 4.0\nSpectral Hints: δ 19.9 (1C, s), 29.4 (1C, s), 39.2 (1C, s), 40.0 (1C, s), 54.9 (1C, s), 111.6 (1C, s), 127.9 (1C, s), 136.5 (1C, s), 141.2 (1C, s), 141.4 (1C, s), 153.1 (1C, s), δ 1.60 (3H, d, J = 6.6 Hz), 1.98-2.11 (2H, 2.05 (tt, J = 7.0, 6.6 Hz), 2.05 (tt, J = 7.0, 6.6 Hz)), 2.80 (3H, s), 3.11-3.23 (2H, 3.17 (t, J = 6.6 Hz), 3.17 (t, J = 6.6 Hz)), 3.52-3.63 (2H, 3.58 (t, J = 7.0 Hz), 3.58 (t, J = 7.0 Hz)), 5.03 (1H, q, J = 6.6 Hz), 7.11 (1H, d, J = 8.2 Hz), 7.32 (1H, d, J = 8.2 Hz)",
"role": "user"
}
] |
O=C(Cn1c(=O)c(=O)n(Cc2ccncc2)c2ncccc21)NCCc1ccccc1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C23H21N5O3\n* Degree of Unsaturation (DoU): 16.0\n* Spectral Hints: δ 35.6 (1C, s), 41.5 (1C, s), 47.3 (1C, s), 50.9 (1C, s), 116.0 (1C, s), 123.6 (2C, s), 124.0 (1C, s), 127.2 (1C, s), 128.4-128.6 (4C, 128.4 (s), 128.5 (s)), 136.5 (1C, s), 139.1 (1C, s), 141.6 (1C, s), 149.8 (2C, s), 151.7 (1C, s), 156.4 (1C, s), 160.5-160.7 (2C, 160.6 (s), 160.6 (s)), 169.1 (1C, s), δ 2.81 (2H, t, J = 6.8 Hz), 3.28 (2H, t, J = 6.8 Hz), 4.31 (2H, s), 4.91 (2H, s), 6.67 (1H, dd, J = 8.4, 4.5 Hz), 7.04-7.40 (8H, 7.11 (dddd, J = 7.8, 1.3, 1.1, 0.5 Hz), 7.18 (ddd, J = 4.8, 1.6, 0.5 Hz), 7.20 (tt, J = 7.7, 1.3 Hz), 7.27 (tdd, J = 7.8, 1.8, 0.5 Hz), 7.34 (dd, J = 8.4, 1.9 Hz)), 7.76 (1H, dd, J = 4.5, 1.9 Hz), 8.52 (2H, ddd, J = 4.8, 1.9, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (16.0) constrains possibilities.\n * Explain how the spectral hints (δ 35.6 (1C, s), 41.5 (1C, s), 47.3 (1C, s), 50.9 (1C, s), 116.0 (1C, s), 123.6 (2C, s), 124.0 (1C, s), 127.2 (1C, s), 128.4-128.6 (4C, 128.4 (s), 128.5 (s)), 136.5 (1C, s), 139.1 (1C, s), 141.6 (1C, s), 149.8 (2C, s), 151.7 (1C, s), 156.4 (1C, s), 160.5-160.7 (2C, 160.6 (s), 160.6 (s)), 169.1 (1C, s), δ 2.81 (2H, t, J = 6.8 Hz), 3.28 (2H, t, J = 6.8 Hz), 4.31 (2H, s), 4.91 (2H, s), 6.67 (1H, dd, J = 8.4, 4.5 Hz), 7.04-7.40 (8H, 7.11 (dddd, J = 7.8, 1.3, 1.1, 0.5 Hz), 7.18 (ddd, J = 4.8, 1.6, 0.5 Hz), 7.20 (tt, J = 7.7, 1.3 Hz), 7.27 (tdd, J = 7.8, 1.8, 0.5 Hz), 7.34 (dd, J = 8.4, 1.9 Hz)), 7.76 (1H, dd, J = 4.5, 1.9 Hz), 8.52 (2H, ddd, J = 4.8, 1.9, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C23H21N5O3\nDoU: 16.0\nSpectral Hints: δ 35.6 (1C, s), 41.5 (1C, s), 47.3 (1C, s), 50.9 (1C, s), 116.0 (1C, s), 123.6 (2C, s), 124.0 (1C, s), 127.2 (1C, s), 128.4-128.6 (4C, 128.4 (s), 128.5 (s)), 136.5 (1C, s), 139.1 (1C, s), 141.6 (1C, s), 149.8 (2C, s), 151.7 (1C, s), 156.4 (1C, s), 160.5-160.7 (2C, 160.6 (s), 160.6 (s)), 169.1 (1C, s), δ 2.81 (2H, t, J = 6.8 Hz), 3.28 (2H, t, J = 6.8 Hz), 4.31 (2H, s), 4.91 (2H, s), 6.67 (1H, dd, J = 8.4, 4.5 Hz), 7.04-7.40 (8H, 7.11 (dddd, J = 7.8, 1.3, 1.1, 0.5 Hz), 7.18 (ddd, J = 4.8, 1.6, 0.5 Hz), 7.20 (tt, J = 7.7, 1.3 Hz), 7.27 (tdd, J = 7.8, 1.8, 0.5 Hz), 7.34 (dd, J = 8.4, 1.9 Hz)), 7.76 (1H, dd, J = 4.5, 1.9 Hz), 8.52 (2H, ddd, J = 4.8, 1.9, 0.5 Hz)",
"role": "user"
}
] |
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C14H10F3NO3S\n* Degree of Unsaturation (DoU): 9.0\n* Spectral Hints: δ 44.5 (1C, s), 117.2 (1C, s), 120.7 (1C, s), 127.8 (2C, s), 130.4 (2C, s), 131.3 (1C, s), 137.4 (1C, s), 138.9 (1C, s), 141.2 (1C, s), 144.5 (1C, s), 150.6 (1C, s), 165.4 (1C, s), δ 3.07 (3H, s), 7.09 (1H, d, J = 7.8 Hz), 7.41 (1H, d, J = 7.8 Hz), 7.82 (2H, ddd, J = 7.9, 1.9, 0.5 Hz), 8.01 (2H, ddd, J = 7.9, 1.5, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (9.0) constrains possibilities.\n * Explain how the spectral hints (δ 44.5 (1C, s), 117.2 (1C, s), 120.7 (1C, s), 127.8 (2C, s), 130.4 (2C, s), 131.3 (1C, s), 137.4 (1C, s), 138.9 (1C, s), 141.2 (1C, s), 144.5 (1C, s), 150.6 (1C, s), 165.4 (1C, s), δ 3.07 (3H, s), 7.09 (1H, d, J = 7.8 Hz), 7.41 (1H, d, J = 7.8 Hz), 7.82 (2H, ddd, J = 7.9, 1.9, 0.5 Hz), 8.01 (2H, ddd, J = 7.9, 1.5, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C14H10F3NO3S\nDoU: 9.0\nSpectral Hints: δ 44.5 (1C, s), 117.2 (1C, s), 120.7 (1C, s), 127.8 (2C, s), 130.4 (2C, s), 131.3 (1C, s), 137.4 (1C, s), 138.9 (1C, s), 141.2 (1C, s), 144.5 (1C, s), 150.6 (1C, s), 165.4 (1C, s), δ 3.07 (3H, s), 7.09 (1H, d, J = 7.8 Hz), 7.41 (1H, d, J = 7.8 Hz), 7.82 (2H, ddd, J = 7.9, 1.9, 0.5 Hz), 8.01 (2H, ddd, J = 7.9, 1.5, 0.5 Hz)",
"role": "user"
}
] |
CCCCOc1ccccc1/C=C1\SC(N2CCC(C)CC2)=NC1=O | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C20H26N2O2S\n* Degree of Unsaturation (DoU): 9.0\n* Spectral Hints: δ 13.7 (1C, s), 19.2 (1C, s), 21.8 (1C, s), 30.3 (1C, s), 31.3 (1C, s), 33.8 (2C, s), 44.3 (2C, s), 69.9 (1C, s), 111.6 (1C, s), 114.0 (1C, s), 120.9 (1C, s), 125.0 (1C, s), 127.5 (1C, s), 131.5 (1C, s), 133.4 (1C, s), 151.1 (1C, s), 154.4 (1C, s), 180.5 (1C, s), δ 0.83-0.97 (6H, 0.89 (t, J = 7.1 Hz), 0.92 (d, J = 6.8 Hz)), 1.34-1.67 (7H, 1.40 (tq, J = 7.4, 7.1 Hz), 1.52 (dddd, J = 12.0, 6.8, 6.5, 2.8 Hz), 1.60 (tqt, J = 10.3, 6.8, 2.7 Hz)), 1.81 (2H, quint, J = 7.4 Hz), 3.47 (4H, ddd, J = 14.4, 6.8, 2.8 Hz), 4.24 (2H, t, J = 7.4 Hz), 7.08-7.28 (2H, 7.15 (ddd, J = 7.9, 7.4, 1.2 Hz), 7.21 (ddd, J = 8.0, 1.2, 0.5 Hz)), 7.38 (1H, ddd, J = 8.0, 7.4, 1.4 Hz), 7.63 (1H, s), 7.76 (1H, ddd, J = 7.9, 1.4, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (9.0) constrains possibilities.\n * Explain how the spectral hints (δ 13.7 (1C, s), 19.2 (1C, s), 21.8 (1C, s), 30.3 (1C, s), 31.3 (1C, s), 33.8 (2C, s), 44.3 (2C, s), 69.9 (1C, s), 111.6 (1C, s), 114.0 (1C, s), 120.9 (1C, s), 125.0 (1C, s), 127.5 (1C, s), 131.5 (1C, s), 133.4 (1C, s), 151.1 (1C, s), 154.4 (1C, s), 180.5 (1C, s), δ 0.83-0.97 (6H, 0.89 (t, J = 7.1 Hz), 0.92 (d, J = 6.8 Hz)), 1.34-1.67 (7H, 1.40 (tq, J = 7.4, 7.1 Hz), 1.52 (dddd, J = 12.0, 6.8, 6.5, 2.8 Hz), 1.60 (tqt, J = 10.3, 6.8, 2.7 Hz)), 1.81 (2H, quint, J = 7.4 Hz), 3.47 (4H, ddd, J = 14.4, 6.8, 2.8 Hz), 4.24 (2H, t, J = 7.4 Hz), 7.08-7.28 (2H, 7.15 (ddd, J = 7.9, 7.4, 1.2 Hz), 7.21 (ddd, J = 8.0, 1.2, 0.5 Hz)), 7.38 (1H, ddd, J = 8.0, 7.4, 1.4 Hz), 7.63 (1H, s), 7.76 (1H, ddd, J = 7.9, 1.4, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C20H26N2O2S\nDoU: 9.0\nSpectral Hints: δ 13.7 (1C, s), 19.2 (1C, s), 21.8 (1C, s), 30.3 (1C, s), 31.3 (1C, s), 33.8 (2C, s), 44.3 (2C, s), 69.9 (1C, s), 111.6 (1C, s), 114.0 (1C, s), 120.9 (1C, s), 125.0 (1C, s), 127.5 (1C, s), 131.5 (1C, s), 133.4 (1C, s), 151.1 (1C, s), 154.4 (1C, s), 180.5 (1C, s), δ 0.83-0.97 (6H, 0.89 (t, J = 7.1 Hz), 0.92 (d, J = 6.8 Hz)), 1.34-1.67 (7H, 1.40 (tq, J = 7.4, 7.1 Hz), 1.52 (dddd, J = 12.0, 6.8, 6.5, 2.8 Hz), 1.60 (tqt, J = 10.3, 6.8, 2.7 Hz)), 1.81 (2H, quint, J = 7.4 Hz), 3.47 (4H, ddd, J = 14.4, 6.8, 2.8 Hz), 4.24 (2H, t, J = 7.4 Hz), 7.08-7.28 (2H, 7.15 (ddd, J = 7.9, 7.4, 1.2 Hz), 7.21 (ddd, J = 8.0, 1.2, 0.5 Hz)), 7.38 (1H, ddd, J = 8.0, 7.4, 1.4 Hz), 7.63 (1H, s), 7.76 (1H, ddd, J = 7.9, 1.4, 0.5 Hz)",
"role": "user"
}
] |
CC(C)[C@@H](CNC(=O)N1CCc2ccc(Cl)cc2C1)c1cccnc1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C20H24ClN3O\n* Degree of Unsaturation (DoU): 10.0\n* Spectral Hints: δ 20.8-20.9 (2C, 20.8 (s), 20.8 (s)), 29.1 (1C, s), 30.1 (1C, s), 42.7 (1C, s), 45.5 (1C, s), 47.3 (1C, s), 50.0 (1C, s), 123.6 (1C, s), 125.9 (1C, s), 127.3 (1C, s), 128.2 (1C, s), 128.8-129.0 (2C, 128.8 (s), 128.9 (s)), 134.3 (1C, s), 135.6 (1C, s), 136.3 (1C, s), 148.2 (1C, s), 148.6 (1C, s), 157.3 (1C, s), δ 0.76-0.88 (6H, 0.82 (d, J = 6.8 Hz), 0.82 (d, J = 6.8 Hz)), 1.63 (1H, septd, J = 6.8, 6.2 Hz), 2.82-3.05 (3H, 2.91 (ddd, J = 13.2, 9.9, 4.3 Hz), 2.92 (ddd, J = 13.2, 4.1, 1.8 Hz), 2.99 (td, J = 6.5, 6.2 Hz)), 3.34-3.59 (3H, 3.40 (d, J = 6.5 Hz), 3.40 (d, J = 6.5 Hz), 3.51 (ddd, J = 15.7, 4.3, 1.8 Hz)), 3.70 (1H, ddd, J = 15.7, 9.9, 4.1 Hz), 4.31 (1H, d, J = 15.0 Hz), 4.48 (1H, d, J = 15.0 Hz), 7.15 (1H, dd, J = 8.3, 0.5 Hz), 7.22-7.41 (3H, 7.29 (dd, J = 8.3, 1.3 Hz), 7.31 (ddd, J = 7.9, 4.7, 0.5 Hz), 7.36 (dd, J = 1.3, 0.5 Hz)), 7.71 (1H, ddd, J = 7.9, 1.9, 1.5 Hz), 8.42-8.54 (2H, 8.48 (dt, J = 4.7, 1.9 Hz), 8.49 (ddd, J = 1.9, 1.5, 0.5 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (10.0) constrains possibilities.\n * Explain how the spectral hints (δ 20.8-20.9 (2C, 20.8 (s), 20.8 (s)), 29.1 (1C, s), 30.1 (1C, s), 42.7 (1C, s), 45.5 (1C, s), 47.3 (1C, s), 50.0 (1C, s), 123.6 (1C, s), 125.9 (1C, s), 127.3 (1C, s), 128.2 (1C, s), 128.8-129.0 (2C, 128.8 (s), 128.9 (s)), 134.3 (1C, s), 135.6 (1C, s), 136.3 (1C, s), 148.2 (1C, s), 148.6 (1C, s), 157.3 (1C, s), δ 0.76-0.88 (6H, 0.82 (d, J = 6.8 Hz), 0.82 (d, J = 6.8 Hz)), 1.63 (1H, septd, J = 6.8, 6.2 Hz), 2.82-3.05 (3H, 2.91 (ddd, J = 13.2, 9.9, 4.3 Hz), 2.92 (ddd, J = 13.2, 4.1, 1.8 Hz), 2.99 (td, J = 6.5, 6.2 Hz)), 3.34-3.59 (3H, 3.40 (d, J = 6.5 Hz), 3.40 (d, J = 6.5 Hz), 3.51 (ddd, J = 15.7, 4.3, 1.8 Hz)), 3.70 (1H, ddd, J = 15.7, 9.9, 4.1 Hz), 4.31 (1H, d, J = 15.0 Hz), 4.48 (1H, d, J = 15.0 Hz), 7.15 (1H, dd, J = 8.3, 0.5 Hz), 7.22-7.41 (3H, 7.29 (dd, J = 8.3, 1.3 Hz), 7.31 (ddd, J = 7.9, 4.7, 0.5 Hz), 7.36 (dd, J = 1.3, 0.5 Hz)), 7.71 (1H, ddd, J = 7.9, 1.9, 1.5 Hz), 8.42-8.54 (2H, 8.48 (dt, J = 4.7, 1.9 Hz), 8.49 (ddd, J = 1.9, 1.5, 0.5 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C20H24ClN3O\nDoU: 10.0\nSpectral Hints: δ 20.8-20.9 (2C, 20.8 (s), 20.8 (s)), 29.1 (1C, s), 30.1 (1C, s), 42.7 (1C, s), 45.5 (1C, s), 47.3 (1C, s), 50.0 (1C, s), 123.6 (1C, s), 125.9 (1C, s), 127.3 (1C, s), 128.2 (1C, s), 128.8-129.0 (2C, 128.8 (s), 128.9 (s)), 134.3 (1C, s), 135.6 (1C, s), 136.3 (1C, s), 148.2 (1C, s), 148.6 (1C, s), 157.3 (1C, s), δ 0.76-0.88 (6H, 0.82 (d, J = 6.8 Hz), 0.82 (d, J = 6.8 Hz)), 1.63 (1H, septd, J = 6.8, 6.2 Hz), 2.82-3.05 (3H, 2.91 (ddd, J = 13.2, 9.9, 4.3 Hz), 2.92 (ddd, J = 13.2, 4.1, 1.8 Hz), 2.99 (td, J = 6.5, 6.2 Hz)), 3.34-3.59 (3H, 3.40 (d, J = 6.5 Hz), 3.40 (d, J = 6.5 Hz), 3.51 (ddd, J = 15.7, 4.3, 1.8 Hz)), 3.70 (1H, ddd, J = 15.7, 9.9, 4.1 Hz), 4.31 (1H, d, J = 15.0 Hz), 4.48 (1H, d, J = 15.0 Hz), 7.15 (1H, dd, J = 8.3, 0.5 Hz), 7.22-7.41 (3H, 7.29 (dd, J = 8.3, 1.3 Hz), 7.31 (ddd, J = 7.9, 4.7, 0.5 Hz), 7.36 (dd, J = 1.3, 0.5 Hz)), 7.71 (1H, ddd, J = 7.9, 1.9, 1.5 Hz), 8.42-8.54 (2H, 8.48 (dt, J = 4.7, 1.9 Hz), 8.49 (ddd, J = 1.9, 1.5, 0.5 Hz))",
"role": "user"
}
] |
CCCOc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C13H14Cl2N4O\n* Degree of Unsaturation (DoU): 8.0\n* Spectral Hints: δ 10.5 (1C, s), 22.2 (1C, s), 67.7 (1C, s), 118.8 (2C, s), 119.8 (1C, s), 134.3 (2C, s), 141.3 (1C, s), 152.0 (1C, s), 154.9 (1C, s), 157.4 (1C, s), 160.3 (1C, s), δ 0.92 (3H, t, J = 7.7 Hz), 1.82 (2H, qt, J = 7.7, 7.1 Hz), 4.23 (2H, t, J = 7.1 Hz), 7.14 (1H, t, J = 1.8 Hz), 7.63 (2H, dd, J = 1.8, 1.5 Hz), 8.19 (1H, s)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (8.0) constrains possibilities.\n * Explain how the spectral hints (δ 10.5 (1C, s), 22.2 (1C, s), 67.7 (1C, s), 118.8 (2C, s), 119.8 (1C, s), 134.3 (2C, s), 141.3 (1C, s), 152.0 (1C, s), 154.9 (1C, s), 157.4 (1C, s), 160.3 (1C, s), δ 0.92 (3H, t, J = 7.7 Hz), 1.82 (2H, qt, J = 7.7, 7.1 Hz), 4.23 (2H, t, J = 7.1 Hz), 7.14 (1H, t, J = 1.8 Hz), 7.63 (2H, dd, J = 1.8, 1.5 Hz), 8.19 (1H, s)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C13H14Cl2N4O\nDoU: 8.0\nSpectral Hints: δ 10.5 (1C, s), 22.2 (1C, s), 67.7 (1C, s), 118.8 (2C, s), 119.8 (1C, s), 134.3 (2C, s), 141.3 (1C, s), 152.0 (1C, s), 154.9 (1C, s), 157.4 (1C, s), 160.3 (1C, s), δ 0.92 (3H, t, J = 7.7 Hz), 1.82 (2H, qt, J = 7.7, 7.1 Hz), 4.23 (2H, t, J = 7.1 Hz), 7.14 (1H, t, J = 1.8 Hz), 7.63 (2H, dd, J = 1.8, 1.5 Hz), 8.19 (1H, s)",
"role": "user"
}
] |
CC(=O)Nc1ccc(NC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)cc1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C20H21N5O2\n* Degree of Unsaturation (DoU): 13.0\n* Spectral Hints: δ 9.6 (1C, s), 19.4 (1C, s), 19.6 (1C, s), 24.0 (1C, s), 116.0 (1C, s), 119.3-119.3 (4C, 119.3 (s), 119.3 (s)), 122.7 (1C, s), 130.5 (1C, s), 134.5 (1C, s), 135.0 (1C, s), 136.3 (1C, s), 136.8 (1C, s), 137.1 (1C, s), 138.4 (1C, s), 138.9 (1C, s), 160.8 (1C, s), 168.6 (1C, s), δ 2.05 (3H, s), 2.10-2.30 (6H, 2.15 (s), 2.25 (s)), 2.50 (3H, s), 7.13 (1H, dd, J = 1.3, 0.5 Hz), 7.28 (1H, dd, J = 8.1, 0.5 Hz), 7.46-7.64 (5H, 7.52 (dd, J = 8.1, 1.3 Hz), 7.54 (ddd, J = 8.6, 1.5, 0.5 Hz), 7.58 (ddd, J = 8.6, 1.5, 0.5 Hz))\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (13.0) constrains possibilities.\n * Explain how the spectral hints (δ 9.6 (1C, s), 19.4 (1C, s), 19.6 (1C, s), 24.0 (1C, s), 116.0 (1C, s), 119.3-119.3 (4C, 119.3 (s), 119.3 (s)), 122.7 (1C, s), 130.5 (1C, s), 134.5 (1C, s), 135.0 (1C, s), 136.3 (1C, s), 136.8 (1C, s), 137.1 (1C, s), 138.4 (1C, s), 138.9 (1C, s), 160.8 (1C, s), 168.6 (1C, s), δ 2.05 (3H, s), 2.10-2.30 (6H, 2.15 (s), 2.25 (s)), 2.50 (3H, s), 7.13 (1H, dd, J = 1.3, 0.5 Hz), 7.28 (1H, dd, J = 8.1, 0.5 Hz), 7.46-7.64 (5H, 7.52 (dd, J = 8.1, 1.3 Hz), 7.54 (ddd, J = 8.6, 1.5, 0.5 Hz), 7.58 (ddd, J = 8.6, 1.5, 0.5 Hz))) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C20H21N5O2\nDoU: 13.0\nSpectral Hints: δ 9.6 (1C, s), 19.4 (1C, s), 19.6 (1C, s), 24.0 (1C, s), 116.0 (1C, s), 119.3-119.3 (4C, 119.3 (s), 119.3 (s)), 122.7 (1C, s), 130.5 (1C, s), 134.5 (1C, s), 135.0 (1C, s), 136.3 (1C, s), 136.8 (1C, s), 137.1 (1C, s), 138.4 (1C, s), 138.9 (1C, s), 160.8 (1C, s), 168.6 (1C, s), δ 2.05 (3H, s), 2.10-2.30 (6H, 2.15 (s), 2.25 (s)), 2.50 (3H, s), 7.13 (1H, dd, J = 1.3, 0.5 Hz), 7.28 (1H, dd, J = 8.1, 0.5 Hz), 7.46-7.64 (5H, 7.52 (dd, J = 8.1, 1.3 Hz), 7.54 (ddd, J = 8.6, 1.5, 0.5 Hz), 7.58 (ddd, J = 8.6, 1.5, 0.5 Hz))",
"role": "user"
}
] |
IC[C@@H]1Cn2c(nnc2-c2ccncc2)S1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C10H9IN4S\n* Degree of Unsaturation (DoU): 8.0\n* Spectral Hints: δ 7.6 (1C, s), 54.5 (1C, s), 56.0 (1C, s), 121.5 (2C, s), 125.6 (1C, s), 150.1 (2C, s), 153.6 (1C, s), 154.5 (1C, s), δ 3.37-3.48 (2H, 3.42 (d, J = 3.1 Hz), 3.42 (d, J = 3.1 Hz)), 4.48-4.63 (2H, 4.55 (dd, J = 14.2, 8.0 Hz), 4.56 (dd, J = 14.2, 4.0 Hz)), 5.06 (1H, ddt, J = 8.0, 4.0, 3.1 Hz), 7.55 (2H, ddd, J = 5.2, 2.4, 0.4 Hz), 8.61 (2H, ddd, J = 5.2, 1.8, 0.4 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (8.0) constrains possibilities.\n * Explain how the spectral hints (δ 7.6 (1C, s), 54.5 (1C, s), 56.0 (1C, s), 121.5 (2C, s), 125.6 (1C, s), 150.1 (2C, s), 153.6 (1C, s), 154.5 (1C, s), δ 3.37-3.48 (2H, 3.42 (d, J = 3.1 Hz), 3.42 (d, J = 3.1 Hz)), 4.48-4.63 (2H, 4.55 (dd, J = 14.2, 8.0 Hz), 4.56 (dd, J = 14.2, 4.0 Hz)), 5.06 (1H, ddt, J = 8.0, 4.0, 3.1 Hz), 7.55 (2H, ddd, J = 5.2, 2.4, 0.4 Hz), 8.61 (2H, ddd, J = 5.2, 1.8, 0.4 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C10H9IN4S\nDoU: 8.0\nSpectral Hints: δ 7.6 (1C, s), 54.5 (1C, s), 56.0 (1C, s), 121.5 (2C, s), 125.6 (1C, s), 150.1 (2C, s), 153.6 (1C, s), 154.5 (1C, s), δ 3.37-3.48 (2H, 3.42 (d, J = 3.1 Hz), 3.42 (d, J = 3.1 Hz)), 4.48-4.63 (2H, 4.55 (dd, J = 14.2, 8.0 Hz), 4.56 (dd, J = 14.2, 4.0 Hz)), 5.06 (1H, ddt, J = 8.0, 4.0, 3.1 Hz), 7.55 (2H, ddd, J = 5.2, 2.4, 0.4 Hz), 8.61 (2H, ddd, J = 5.2, 1.8, 0.4 Hz)",
"role": "user"
}
] |
CCOc1ccc([C@H]2CCCN2C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C21H26N2O3\n* Degree of Unsaturation (DoU): 10.0\n* Spectral Hints: δ 12.2 (1C, s), 14.3 (1C, s), 14.7 (1C, s), 24.5 (1C, s), 31.0 (1C, s), 34.4 (1C, s), 47.4 (1C, s), 59.0 (1C, s), 63.7 (1C, s), 114.6 (2C, s), 119.9 (1C, s), 122.3 (1C, s), 127.2 (2C, s), 128.9 (1C, s), 136.2 (1C, s), 140.3 (1C, s), 158.5-158.7 (2C, 158.6 (s), 158.7 (s)), 194.2 (1C, s), δ 1.24 (3H, t, J = 7.0 Hz), 1.82 (1H, dddd, J = 13.5, 7.1, 5.6, 1.4 Hz), 1.92-2.19 (3H, 2.01 (dtdd, J = 13.0, 9.2, 5.6, 5.4 Hz), 2.03 (dddt, J = 13.0, 5.7, 5.6, 1.4 Hz), 2.10 (dddd, J = 13.5, 9.2, 7.4, 5.7 Hz)), 2.20-2.38 (6H, 2.25 (s), 2.33 (s)), 2.46 (3H, s), 3.40-3.63 (2H, 3.48 (ddd, J = 14.9, 5.4, 1.4 Hz), 3.54 (ddd, J = 14.9, 9.3, 5.6 Hz)), 3.96-4.08 (2H, 4.02 (q, J = 7.0 Hz), 4.02 (q, J = 7.0 Hz)), 4.85 (1H, dd, J = 7.4, 7.1 Hz), 6.92 (2H, ddd, J = 8.6, 1.3, 0.6 Hz), 7.26 (2H, ddd, J = 8.6, 1.1, 0.6 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (10.0) constrains possibilities.\n * Explain how the spectral hints (δ 12.2 (1C, s), 14.3 (1C, s), 14.7 (1C, s), 24.5 (1C, s), 31.0 (1C, s), 34.4 (1C, s), 47.4 (1C, s), 59.0 (1C, s), 63.7 (1C, s), 114.6 (2C, s), 119.9 (1C, s), 122.3 (1C, s), 127.2 (2C, s), 128.9 (1C, s), 136.2 (1C, s), 140.3 (1C, s), 158.5-158.7 (2C, 158.6 (s), 158.7 (s)), 194.2 (1C, s), δ 1.24 (3H, t, J = 7.0 Hz), 1.82 (1H, dddd, J = 13.5, 7.1, 5.6, 1.4 Hz), 1.92-2.19 (3H, 2.01 (dtdd, J = 13.0, 9.2, 5.6, 5.4 Hz), 2.03 (dddt, J = 13.0, 5.7, 5.6, 1.4 Hz), 2.10 (dddd, J = 13.5, 9.2, 7.4, 5.7 Hz)), 2.20-2.38 (6H, 2.25 (s), 2.33 (s)), 2.46 (3H, s), 3.40-3.63 (2H, 3.48 (ddd, J = 14.9, 5.4, 1.4 Hz), 3.54 (ddd, J = 14.9, 9.3, 5.6 Hz)), 3.96-4.08 (2H, 4.02 (q, J = 7.0 Hz), 4.02 (q, J = 7.0 Hz)), 4.85 (1H, dd, J = 7.4, 7.1 Hz), 6.92 (2H, ddd, J = 8.6, 1.3, 0.6 Hz), 7.26 (2H, ddd, J = 8.6, 1.1, 0.6 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C21H26N2O3\nDoU: 10.0\nSpectral Hints: δ 12.2 (1C, s), 14.3 (1C, s), 14.7 (1C, s), 24.5 (1C, s), 31.0 (1C, s), 34.4 (1C, s), 47.4 (1C, s), 59.0 (1C, s), 63.7 (1C, s), 114.6 (2C, s), 119.9 (1C, s), 122.3 (1C, s), 127.2 (2C, s), 128.9 (1C, s), 136.2 (1C, s), 140.3 (1C, s), 158.5-158.7 (2C, 158.6 (s), 158.7 (s)), 194.2 (1C, s), δ 1.24 (3H, t, J = 7.0 Hz), 1.82 (1H, dddd, J = 13.5, 7.1, 5.6, 1.4 Hz), 1.92-2.19 (3H, 2.01 (dtdd, J = 13.0, 9.2, 5.6, 5.4 Hz), 2.03 (dddt, J = 13.0, 5.7, 5.6, 1.4 Hz), 2.10 (dddd, J = 13.5, 9.2, 7.4, 5.7 Hz)), 2.20-2.38 (6H, 2.25 (s), 2.33 (s)), 2.46 (3H, s), 3.40-3.63 (2H, 3.48 (ddd, J = 14.9, 5.4, 1.4 Hz), 3.54 (ddd, J = 14.9, 9.3, 5.6 Hz)), 3.96-4.08 (2H, 4.02 (q, J = 7.0 Hz), 4.02 (q, J = 7.0 Hz)), 4.85 (1H, dd, J = 7.4, 7.1 Hz), 6.92 (2H, ddd, J = 8.6, 1.3, 0.6 Hz), 7.26 (2H, ddd, J = 8.6, 1.1, 0.6 Hz)",
"role": "user"
}
] |
CC(C)CONc1ncnc2sc3c(c12)CCC3 | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C13H17N3OS\n* Degree of Unsaturation (DoU): 7.0\n* Spectral Hints: δ 19.1 (2C, s), 25.9 (1C, s), 27.6 (1C, s), 27.9 (1C, s), 28.3 (1C, s), 69.2 (1C, s), 121.6 (1C, s), 129.6 (1C, s), 140.1 (1C, s), 152.5 (1C, s), 153.8 (1C, s), 172.3 (1C, s), δ 0.82-0.94 (6H, 0.88 (d, J = 6.6 Hz), 0.88 (d, J = 6.6 Hz)), 1.89 (1H, septt, J = 6.6, 4.1 Hz), 2.21 (2H, dtt, J = 13.7, 7.4, 4.1 Hz), 3.04-3.28 (4H, 3.13 (ddd, J = 13.7, 7.3, 4.2 Hz), 3.21 (ddd, J = 10.1, 7.3, 4.2 Hz)), 3.60 (2H, d, J = 4.1 Hz), 8.61 (1H, s)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (7.0) constrains possibilities.\n * Explain how the spectral hints (δ 19.1 (2C, s), 25.9 (1C, s), 27.6 (1C, s), 27.9 (1C, s), 28.3 (1C, s), 69.2 (1C, s), 121.6 (1C, s), 129.6 (1C, s), 140.1 (1C, s), 152.5 (1C, s), 153.8 (1C, s), 172.3 (1C, s), δ 0.82-0.94 (6H, 0.88 (d, J = 6.6 Hz), 0.88 (d, J = 6.6 Hz)), 1.89 (1H, septt, J = 6.6, 4.1 Hz), 2.21 (2H, dtt, J = 13.7, 7.4, 4.1 Hz), 3.04-3.28 (4H, 3.13 (ddd, J = 13.7, 7.3, 4.2 Hz), 3.21 (ddd, J = 10.1, 7.3, 4.2 Hz)), 3.60 (2H, d, J = 4.1 Hz), 8.61 (1H, s)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C13H17N3OS\nDoU: 7.0\nSpectral Hints: δ 19.1 (2C, s), 25.9 (1C, s), 27.6 (1C, s), 27.9 (1C, s), 28.3 (1C, s), 69.2 (1C, s), 121.6 (1C, s), 129.6 (1C, s), 140.1 (1C, s), 152.5 (1C, s), 153.8 (1C, s), 172.3 (1C, s), δ 0.82-0.94 (6H, 0.88 (d, J = 6.6 Hz), 0.88 (d, J = 6.6 Hz)), 1.89 (1H, septt, J = 6.6, 4.1 Hz), 2.21 (2H, dtt, J = 13.7, 7.4, 4.1 Hz), 3.04-3.28 (4H, 3.13 (ddd, J = 13.7, 7.3, 4.2 Hz), 3.21 (ddd, J = 10.1, 7.3, 4.2 Hz)), 3.60 (2H, d, J = 4.1 Hz), 8.61 (1H, s)",
"role": "user"
}
] |
CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-] | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant first thinks about the reasoning process in the mind and then provides the user with the answer. The reasoning process and answer are enclosed within <think> </think> and <answer> </answer> tags, respectively, i.e., <think> reasoning process here </think><answer> answer here </answer>",
"role": "system"
},
{
"content": "Generate a plausible chemical scaffold SMILES based on the provided chemical information. The scaffold represents the core heavy atom connectivity (main chain or rings).\n\n**Input Information:**\n* Molecular Formula: C13H12NO5-\n* Degree of Unsaturation (DoU): 8.5\n* Spectral Hints: δ 17.3 (1C, s), 18.6 (1C, s), 29.8 (1C, s), 75.8 (1C, s), 123.2 (2C, s), 128.3 (2C, s), 134.3 (2C, s), 161.8 (2C, s), 172.4 (1C, s), δ 0.93-1.05 (6H, 0.99 (d, J = 6.8 Hz), 0.99 (d, J = 6.8 Hz)), 1.99 (1H, septd, J = 6.8, 5.8 Hz), 4.29 (1H, d, J = 5.8 Hz), 7.89 (2H, ddd, J = 7.8, 7.6, 1.3 Hz), 8.11 (2H, ddd, J = 7.8, 1.3, 0.5 Hz)\n\n**Output Requirements:**\n\n1. **Structure:** You MUST output EXACTLY two blocks: `<think>` followed immediately by `<answer>`.\n2. **Reasoning (`<think>` block):**\n * Briefly explain how the DoU (8.5) constrains possibilities.\n * Explain how the spectral hints (δ 17.3 (1C, s), 18.6 (1C, s), 29.8 (1C, s), 75.8 (1C, s), 123.2 (2C, s), 128.3 (2C, s), 134.3 (2C, s), 161.8 (2C, s), 172.4 (1C, s), δ 0.93-1.05 (6H, 0.99 (d, J = 6.8 Hz), 0.99 (d, J = 6.8 Hz)), 1.99 (1H, septd, J = 6.8, 5.8 Hz), 4.29 (1H, d, J = 5.8 Hz), 7.89 (2H, ddd, J = 7.8, 7.6, 1.3 Hz), 8.11 (2H, ddd, J = 7.8, 1.3, 0.5 Hz)) guide sca selection.\n * Justify why your proposed SMILES fits these constraints.\n3. **Final Answer (`<answer>` block):**\n * Must contain ONLY the proposed sca SMILES string.\n * NO other text, NO explanations, NO quotation marks.\n\n**Example (C6H6, DoU=4.0, Hints='Aromatic signals'):**\n<think>\nDoU=4.0 for C6H6 indicates high unsaturation (rings/multiple bonds). Aromatic signals strongly suggest a benzene ring. Benzene (c1ccccc1) has 1 ring + 3 double bonds, matching DoU=4.0 and the hints.\n</think>\n<answer>c1ccccc1</answer>\n\n**Generate the response now for:**\nMolecular Formula: C13H12NO5-\nDoU: 8.5\nSpectral Hints: δ 17.3 (1C, s), 18.6 (1C, s), 29.8 (1C, s), 75.8 (1C, s), 123.2 (2C, s), 128.3 (2C, s), 134.3 (2C, s), 161.8 (2C, s), 172.4 (1C, s), δ 0.93-1.05 (6H, 0.99 (d, J = 6.8 Hz), 0.99 (d, J = 6.8 Hz)), 1.99 (1H, septd, J = 6.8, 5.8 Hz), 4.29 (1H, d, J = 5.8 Hz), 7.89 (2H, ddd, J = 7.8, 7.6, 1.3 Hz), 8.11 (2H, ddd, J = 7.8, 1.3, 0.5 Hz)",
"role": "user"
}
] |
End of preview. Expand
in Data Studio
README.md exists but content is empty.
- Downloads last month
- 153
Size of downloaded dataset files:
16 MB
Size of the auto-converted Parquet files:
16 MB
Number of rows:
29,269
