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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: 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: C15O
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@]1(O)C1(CC(C)C)CCCC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C6F5
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(F)=C(/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: 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: C12BrNO3S
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: | CCNS(=O)(=O)C[C@@]1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2Br |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14NO4
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](NC(=O)C1C[C@@H](C)O[C@H](C)C1)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: C11NO5S
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)S(=O)(=O)N1CCC[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: C13N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | COCCN(CCC#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: C8OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | C#CCCS[C@H](C)CCO |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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: C16NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CC(C)CCC(=O)N1CCCC[C@@H]1[C@@H]1CCC[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: C14N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CCCC(=O)N1CCC(C(=O)NC(C)(C)C)CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)N2CCC[C@H](CO)C2)C1 |
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: | CCO[C@H](C)C(=O)N(C)C[C@H](C)C(=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: 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: | C[C@@H]1C[C@]1(O)CC[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: C8N2O2
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)NC1(CO)CCCCC1 |
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: | CCC[C@@H](O)C[C@H]1CCOC2(CCOCC2)C1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10O5P2S
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)OP(=S)(OC(C)C)OP1OCC[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: 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: C9NO3
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)CCCNC(=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: C9NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CCS(=O)(=O)N1C[C@H](C)C[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: C9ClN2O2S2
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(CNS(=O)(=O)C[C@@H](C)CCl)cs1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11N2O4
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)(O)CNC(=O)C(=O)NCC(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: C9N3O3S
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: | Cc1cnc(CNS(=O)(=O)N(C)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: 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: | C[C@H](C(=O)NC(C)(C)C)N1CC[S@@](=O)C(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: C15NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CN(CCCS(C)(=O)=O)C(=O)C[C@@H]1CCCCC1(C)C |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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: | C[C@@H](CCN1CCOCC1)NC(=O)[C@H]1CN(C)CCO1 |
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: | CCC[C@H]1CN(C(=O)[C@H](C)OCCOC)CCO1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C4ClO5S2
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: | CS(=O)(=O)CS(=O)(=O)OCCCl |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | C[C@@H]1COCCN1C[C@@H]1[C@H](O)C(C)(C)OC1(C)C |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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(CO)CCN(C(=O)C2C[C@@H](C)O[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: 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: C8Br
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CCCCC[C@H](Br)CC |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10N2O2
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)CCO/N=C(/N)[C@@H]1CCOC1 |
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: | CCCC1(CNC(=O)C2C[C@@H](C)O[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: C14N2O4S
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](CCO)NC(=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: C16O2
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)[C@@H]1CCOC2(CCCCC2)C1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10Cl
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](Cl)[C@@H]1CCC[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: 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: | CC1(C)CCC(NC(=O)N[C@H]2CCCC[C@@H]2CO)CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10O5P2S
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)OP(=S)(OC(C)C)OP1OCC[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: C12N2O3
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)C(=O)N1CCC(C)CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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: | CCCCO[C@@H](C)C(=O)N(C)C1CCS(=O)(=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: C12O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CC(C)(C)C(=O)CC1(O)CCCCC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11N4O2
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](NC(=O)NC(C)(C)C)N(C)C(=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: C10O5
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]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C5ClF3O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | COC(=O)CS[C@@H](Cl)C(F)(F)F |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | C[C@@H]1CCN(C(=O)N[C@@H]2CCCC2(C)C)C[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: C12F3N3O2S
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(=O)NCC(F)(F)F)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: 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: C10N2O2
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)CCO/N=C(/N)[C@@H]1CCOC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C7N3O2S
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](Cn1ccnc1)NS(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: 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: C9F3N2O2
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](CCO)NC(=O)NCCC(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: C14N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | C[C@@H]1CCN(C(=O)N[C@@H]2CCCC2(C)C)C[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: C11O2S
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)OCC(=O)CSC1CCCC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12F3N2O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CC[C@H]1CCCN(C(=O)[C@@](C)(N)C(F)(F)F)CC1 |
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: 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: | COC(=O)[C@H]1CCC[C@@H]1NS(=O)(=O)CCC1CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CC[C@@H]1COCCN1C(=O)NCCCCC(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: C13N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11N4O2
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](NC(=O)NC(C)(C)C)N(C)C(=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: C13NO
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]1NC(=O)[C@@H](C)CC1CCCC1 |
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: C8N5OS
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: | CON(C)Cn1nnn(C(C)(C)C)c1=S |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13F3NO3
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)NC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CO[C@]1(C)C[C@@H](NC(=O)NC2CCC(O)CC2)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: C12NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CCCCC(=O)N1C[C@H](C(=O)OC)[C@@H](C)C1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11O4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CCOC(=O)C(C(=O)OCC)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: C12N2O3S
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)CC(C)(C)C(=O)N(C)CCNS(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: C12ClN2O3S
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)N1CCN(S(=O)(=O)C[C@@H](C)CCl)CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CS[C@@H](C)C(=O)N1CCC[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: C12NOS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | O=C1CCCCN1CC1(CS)CCCC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C17N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | C[C@@H]1CCN(C(=O)NCCCOCC2CCOCC2)[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: 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)CC[C@H](C)NC(=O)N(C)C[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: C15O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CCOC(=O)[C@@](O)(CC)[C@H]1CCCC(C)(C)CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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)CN(CC(C)C)C(=O)NCC(C)(C)N1CCOCC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10NO2S
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)CSCC(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: 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](O)CC(C)(C)CNC(=O)N1C[C@H]2CCCC[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: C16N3O2
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)CC1(CNC(=O)[C@@H](NC(N)=O)C(C)C)CCCC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C17N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | C[C@@H]1CCN(C(=O)NCCCOCC2CCOCC2)[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: 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: | C[C@@H](CCN1CCOCC1)NC(=O)[C@H]1CN(C)CCO1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10F3NO4
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([C@@H]1COCCO1)N1CC[C@@](O)(C(F)(F)F)C1 |
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: | CCC(CC)(CO)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: 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)CC[C@H]1C[C@@H](C(C)(C)C)CCC1=O |
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: | C[C@@H]1CCC[C@@H](C(=O)O[C@@H](C)[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: C13NO3
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@@]1(NC)CC[C@H](OCC(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: C10O
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)[C@@H]1CCCCC1(C)C |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C19N2O2
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](C)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)CC(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: C15N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CC(C)C(=O)NC[C@@H]1CCCN(S(=O)(=O)CCC2CC2)C1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CCC[C@H](C)C(=O)N1CCC2(CC1)OC[C@H](C)O2 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O3
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)N1CCN(C[C@H](C)O)CC1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C16F3N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response: | CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1 |
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14NO4
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](NC(=O)C1C[C@@H](C)O[C@H](C)C1)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: 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 |
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