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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H]1CCCCN1C(=O)CSCCN1CCOCC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C5ClO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCOCCOC(=O)Cl
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N2O4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)(C)OC(=O)NC1(CNS(C)(=O)=O)CCCCC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OCC(C)(C)C(=O)NN
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C3BrNO
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C=C(Br)CON
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11NO4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C[C@H](CCCO)NC(=O)C[C@H]1CCS(=O)(=O)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C=CCCC[C@H](C)N1CCO[C@H]([C@@H]2CCCO2)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)(C)OC(=O)N1CCC2(CCOC2(C)C)CC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CN(CCCS(C)(=O)=O)C(=O)C[C@@H]1CCCCC1(C)C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)CSCC(=O)NC1CCOCC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C[C@H]1CCC[C@H](NC(=O)N2CCOCC[C@@H]2C)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N3O4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)(C)NC(=O)NC(=O)CN1CCO[C@H](CO)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11F3N3O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CNC(=O)NC(=O)CN(CC1CCC1)CC(F)(F)F
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14O5
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCOC(=O)C(C(=O)OCC)[C@@]1(O)CCCC1(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H]1C[C@]1(O)CC[C@@H]1CCCO1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC[C@H](C)CS(=O)(=O)N(C)[C@@H]1CCCC[C@@H]1C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13F3N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCCN(CCO)C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11NOS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC[C@@H](CS)CN1CCO[C@@H](CC)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CSCC[C@@H](C)NC(=O)N[C@@H]1CCC[C@@]1(C)CO
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C16N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1[C@H](C)COC[C@@H]1C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10NO4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@H](O)CCC(=O)NC[C@@H]1COCCO1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C17N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@H](CC(=O)N1CCCCCC1)N[C@@H](C)C(=O)OC(C)(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCOCCN(C)C(=O)C1(CC)CCCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15NO4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCOC(=O)C[C@H](C)CNC(=O)C1C[C@@H](C)O[C@@H](C)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C18N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCCC1CCC(C(=O)N2CCC(N(C)S(C)(=O)=O)CC2)CC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)N1CCO[C@H](C(=O)CC2CCOCC2)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C7O6
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(=O)OC[C@@H]1CC=CC[C@H]1C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N3O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCN(CC)C(=O)CCCC(=O)NN1CCCCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CO[C@]1(C)C[C@@H](NC(=O)NC[C@@H](C)C[C@H](C)O)C1(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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COCCC(=O)[C@H]1CCOC2(CCC2)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12ClO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)[C@@H]1CC[C@H](C)C[C@H]1OCC(=O)Cl
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H]1CCCN(C(=O)N2CCCC[C@@H]2CCO)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10N2OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@H]1CCC[C@@H](NC(=O)CC(N)=S)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@H](O)CC[C@H](O)C(C)(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13Cl2NO4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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COCCCN(C(=O)[C@@]1(C)CC1(Cl)Cl)[C@@H]1CCS(=O)(=O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11Cl2N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CNC(=O)[C@H](C)CN(C)C(=O)[C@@]1(C)CC1(Cl)Cl
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C4Cl3NO
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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ClC(Cl)(Cl)[C@@H]1NCCO1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCC(O)(CC)CNC(=O)NC1[C@@H](C)CCC[C@@H]1C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCS(=O)(=O)N1C[C@H](C)C[C@H](C)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)C(=O)NC[C@@H]1CCCN(S(=O)(=O)CCC2CC2)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11NOS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC[C@@H](CS)CN1CCO[C@@H](CC)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CONC(=O)NC[C@@H]1CCO[C@@H]1C(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)C1(CNC(=O)N(C)C[C@H](C)O)CC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N3O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCSC[C@H](C)N(C)C(=O)N[C@@H]1CCC(=O)N(C)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC[C@@H](C)NC(=O)[C@@H](C)N1CCOC(C)(C)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C/C=C(/C)C(=O)N(C)[C@H](C)[C@H](C)S(C)(=O)=O
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCC(CC)CNC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C5Br2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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COC(=O)[C@](C)(Br)CBr
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H]1CCCCN1C(=O)CSCCN1CCOCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12NOS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)[C@H](CS)CN1C[C@H](C)O[C@@H](C)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)N2CCC[C@H](CO)C2)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10ClNO
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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ClC[C@H]1CC(C2CCCCC2)=NO1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C/C=C/CS(=O)(=O)[C@@H](C)C(=O)NCC1CCCCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H](O)CC(C)(C)CNC(=O)NC1CCSCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H]1CCCN(C(=O)N2CCCC[C@@H]2CCO)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N3O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)C[C@H]1COCCN1CC(=O)NC(=O)NC(C)(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCC(CC)[C@@H](C(=O)OC)C(=O)C(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC[C@H](C)N1C(=O)[C@@H](C)NC(=O)C1(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C8NO5S2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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O=S1(=O)CC[C@@H](S(=O)(=O)N[C@H]2CCCO2)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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COCCN(CCC#N)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10NO4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCOC(=O)N1CCC[C@@H](C(=O)OC)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CN(C(=O)CCCCO)C1CCC(C)(C)CC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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COC(=O)[C@@]1(NC(C)C)CC[C@H](SC)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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COC(=O)CN(C(=O)CCC(C)C)C(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O3S2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCSC[C@H](C)N(C)C(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9F3N2OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CSC[C@H](C)N(C)C(=O)NCCC(F)(F)F
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N3O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CS[C@H]1CCC[C@@H]1NC(=O)NC[C@H](C)CN1CCOCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9ClNO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H]1CCN(S(=O)(=O)C[C@@H](C)CCl)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12F3N2O4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H](NC(=O)CCOCC(F)(F)F)C(=O)N1CCOCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CS[C@@H](C)C(=O)N1CCC[C@H](O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N3O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCN(C[C@@H](C)/C(N)=N/O)C(=O)C1(C)CCCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13F3O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)(C)[C@@H]1CCC(=O)[C@H](CCC(F)(F)F)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13F3N2O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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O=C(NC1CCCC1)N(CCC(F)(F)F)CC1CC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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COCC(=O)C[C@H]1CCO[C@@]2(CCSC2)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N2O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCNC(=O)N(C1CCCCC1)C1CCCCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C18N3O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCC(CC)[C@@H](CNC(=O)N1CCC[C@H](CO)C1)N1CCOCC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC1CCC(C(=O)O[C@@H](C)[C@@H]2CCCO2)CC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C8OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C#CCCS[C@H](C)CCO
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCC1CCC([C@](O)(C(=O)OC)C(C)C)CC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11NO4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
COC(=O)[C@H](C)CNC(=O)C1(O)CCCC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)[C@H]1CCC[C@H]([C@@H](C)O)CC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
OC[C@@H]1CCCO[C@@H]1[C@@H]1CCCOC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC[S@@](=O)CCN1C(=O)NC(C)(C)C1=O
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N3O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCCCN(C(C)C)S(=O)(=O)c1cnn(C)c1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C16NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CC1(O)CCCCC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC[S@@](=O)CCN1C(=O)NC(C)(C)C1=O
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O3S2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCSC[C@H](C)N(C)C(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCC[C@H](O)[C@@H]1CCCC1=O
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCC[C@@]1(CC)CCC(=O)O1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C5ClF3O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
COC(=O)CS[C@@H](Cl)C(F)(F)F
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C[C@@H]1COCCN1C[C@@H]1[C@H](O)C(C)(C)OC1(C)C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)[C@@H]1CCC(=O)[C@H](C[C@@H](C)O)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C[C@@H](CS(C)(=O)=O)NC(=O)N[C@H](C)C1CCCCC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCNC(=O)CN(CC)C(=O)[C@@H](C)OC
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(=O)NCCCN(C)C(=O)C1C[C@H](C)O[C@@H](C)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12O6
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC1(C)O[C@@H]2[C@@H](O1)[C@H](O)O[C@H]2[C@H]1COC(C)(C)O1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCCC(=O)N1C[C@H](C(=O)OC)[C@@H](C)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12F3N2O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC[C@H]1CCCN(C(=O)[C@@](C)(N)C(F)(F)F)CC1
|
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