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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: C10N3O2
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: | CCC[C@H]1C[C@@H]1NC(=O)CNC(=O)NC |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O4S
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: | O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCC(CO)CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C17NO2
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]1CCC[C@@H](C(=O)[C@@](C)(CC)N2CCOCC2)C1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12NO2
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)CCC(=O)N1C[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: C10NO2
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=C/C(=O)N[C@H]1CCC[C@H]1OC |
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: | CC[C@H](C)N1C(=O)[C@](C)(CC)NC(=O)C[C@@H]1C |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11N2O3
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)CN(C(=O)N(C)CC)C1CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O4S
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)[C@@H](C)CN(C)C(=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: 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: | COC(C)(C)C[C@@H](C)NC(=O)NC1CCC(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: C16N2O2S
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: | CCS[C@@H]1CC[C@@H](NC(=O)N(C)C2CCC(OC)CC2)C1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10NO3
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@]12CC[C@@]3(C)OCC(CO)(CO1)N23 |
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: C14O4
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: | CCC/C=C/C=C/[C@@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N3O3S
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: | CCS(=O)(=O)N1CCC(NC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C7N2OS2
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]1CSC(SCCC(N)=O)=N1 |
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: | CSCC[C@H](C)N(C)C(=O)NCCC(=O)N(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: 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: | CC[C@H](C)N1C(=O)[C@](C)(CC)NC(=O)C[C@@H]1C |
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: | CC1(C)C[C@@](O)(CC[C@@H]2CCCO2)C(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: C12ClNO2S
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](Cl)CCC[C@H]1CCCN(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: C10N2O3S
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)CNC(=O)N(C)[C@H]1CCSC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10N2O2S
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: | CCC1(C(=O)NNC(=O)CSC)CCC1 |
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: | C[C@H](O)CC[C@H](O)C(C)(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: C9O4S
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)[C@@H](C)S(=O)(=O)C(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: C12NO2
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)CC[C@@H](CN2CCOCC2)[C@@H]1O |
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: | CC1CCC(O)(CNC(=O)N2CCC[C@@H](C)C2)CC1 |
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: | CCC1(CC)[C@@H](NC(=O)[C@@H]2CCOC2)[C@@H](C)[C@@H]1OC |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O5S
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]1C[C@H]1C(=O)OCCN(C)S(=O)(=O)N1CCOCC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C17N2O4S
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: | CCCCN(C(=O)[C@@H](C)N1C[C@@H](C)O[C@@H](C)C1)[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: 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: | CC[C@@H](C)C(=O)NCC(=O)N[C@H](C)C(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: C16NO3
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: | CCC1(CC)[C@@H](NC(=O)C[C@@H]2CCCO2)[C@@H](C)[C@@H]1OC |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11F3N2O2
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(CCOCC1CC1)C(=O)[C@](C)(N)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: C8F6N2O2
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=N/OC(=O)NC(CC)(C(F)(F)F)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: C12NO2
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(=O)N1CCCC[C@@H]1C[C@H](C)O |
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: | CC(C)C[C@@H]1COCCN1CCC(=O)N1CCCCC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C6F3O2
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: | CCO/C=C/C(=O)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: C12NO4S
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](C(=O)NC(C)(C)C)S(=O)(=O)C[C@H]1CCCO1 |
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: | CC(=O)OC[C@@H]1CC=CC[C@H]1C |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12F3NO4
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]1CN(C(=O)CCOCC(F)(F)F)C[C@@H]1C |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C17N3O3
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](C)[C@@](C)(O)CNC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C8NO2
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=CC(=O)NCOCC(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: C12NO2
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: | O=C1CCCCC[C@@H]1CN1CCOCC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13NO4S
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: | CCO[C@@H]1C[C@H]1C(=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: C17N3O2
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)OCCN1CCN(C(=O)N[C@@H]2CCCC[C@@H]2C)CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C7Cl3NO2
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#CC[C@@](C)(OC(N)=O)C(Cl)(Cl)Cl |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10NO2
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=C/C(=O)N[C@H]1CCC[C@H]1OC |
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: | COC[C@H](C)NC(=O)N(C1CCCC1)C1CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C4F2N2O3
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: | O=C1NC(=O)C(F)(F)[C@@H](O)N1 |
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: | COC(=O)CN(C(=O)CCC(C)C)C(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: C9O4S
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)[C@@H](C)S(=O)(=O)C(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: C15O2
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)(O)[C@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1 |
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: | COC(C)(C)C[C@@H](C)NC(=O)NC1CCC(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: 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: | COCCC1(C(=O)N(C)C[C@@H]2CCCCO2)CCC1 |
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: | CC(C)N(C)C(=O)N[C@H](C)C(=O)N1CCCC[C@H]1C |
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: | COC(C)(C)C[C@H](C)NC(=O)N1CCS[C@@H](C)[C@H]1C |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12O4S
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@@]1(O)CCOC[C@H]1S(=O)(=O)C1CCCCC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11N3O3
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)NC(=O)C[C@@H](C)NC(=O)N[C@H](C)CO |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O2S
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]1COCCN1C(=O)N[C@H](C)CCSC |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C8N2O5
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: | NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCCO |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11N3O3
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@]1(O)CN(C(=O)CNC(N)=O)C[C@H]1C |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9N3O3
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](CO)NC(=O)[C@@H](C)NC(N)=O |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15NS
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](C)S[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1C#N |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9NO5S2
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: | O=S1(=O)CC[C@H](S(=O)(=O)NC[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: C16O3S
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)C1CCC(O)([C@@H]2CCC[C@H](S(C)(=O)=O)C2)CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C3Cl2F6
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: | FC(F)(Cl)C(F)(F)C(F)(F)Cl |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13NO4
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: | CCOCCO[C@@H](C)C(=O)N1CC[C@@H](C)[C@H](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: C14N3O3
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: | CCCNC(=O)N1CCC[C@@H]1CNC(=O)OC(C)(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: 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: 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: | CCOCCN(C)C(=O)C1(CC)CCCC1 |
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: | CC[C@@H](CS)CN1CCO[C@@H](CC)C1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10N2O3S2
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: | Cc1nc(C)c(S(=O)(=O)N(C)CC(C)(C)O)s1 |
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: C10O4
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#CC(OCC)OCC |
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: C16N2O3S
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: | CCCCN(C(=O)N[C@@H]1CCC[C@H](C)C1)[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: C11NO3
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[C@@H](O)[C@@H]1CN2CCC[C@@H]2CO1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9O3
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: | CCC(CC)COC(=O)C(C)=O |
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: | C[C@@H]1CCN(S(=O)(=O)C[C@@H](C)CCl)C1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C7O5
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[C@@H](C=O)C(=O)OC |
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: | COCCCC(=O)N[C@H](C(N)=S)C1CCCCC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N3O3
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: | CCN(CCNC(=O)N(C)C(C)C)C(=O)OC(C)(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: C14N3O3
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: | CCCNC(=O)N1CCC[C@@H]1CNC(=O)OC(C)(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: C16N2O2S
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: | CCS[C@@H]1CC[C@@H](NC(=O)N(C)C2CCC(OC)CC2)C1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10O3
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](CCOCCO)[C@@H](C)O |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13O4S
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)/C=C/C(=O)O[C@H]1CC[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: C10O4
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](CC[C@H](C)C(=O)[O-])C(=O)[O-] |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2OS
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](C)NC(=O)N1CCSC(C)(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: C10NO4S
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)CS(=O)(=O)NCC1(O)CCOCC1 |
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: | C[C@@H]1CC(C(=O)NCCN2CCOCC2)C[C@H](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: 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: | C[C@@H]1CN(C2CCC(C(C)(C)C)CC2)C[C@H](C(N)=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: 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: | CCCC(CCC)CC(=O)N1CCOCC1(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: C16N3O3S
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: | CCC(CC)C(=O)N1CCC(NS(=O)(=O)N2CCCCC2)CC1 |
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: C11N2O3S
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(C(=O)NC1CC1)[C@@H]1CCC[C@@H]1S(C)(=O)=O |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C8Cl2F3NO2S2
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: | CCN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)sc1Cl |
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: | CC(C)CCC(=O)NNC(=O)N1CC[C@H](C)C[C@@H]1C |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10N2O3S
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: | CCS(=O)(=O)CCNC(=O)N[C@H](C)C(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: C11N2OS
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](C(=O)N1C[C@@H](C)[C@H](C)C1)C(N)=S |
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]1OCC[C@H]1C(=O)N(C)[C@@H](C)CS(C)(=O)=O |
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: | CO[C@@]1(C)C[C@@H](N(C)C(=O)NCCC(F)(F)F)C1(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: C13O2S
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](C(C)=O)[C@@H]1CCO[C@]2(CCSC2)C1 |
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