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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCCCC[C@@H]1C[C@@H](O)C=C(C)[C@@H]1C(=O)NN
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12NOS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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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: 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:
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CCCOCC(=O)N[C@@H]1CCCC[C@@H]1OC1CCCC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11F3N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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O=C(NC(CO)CO)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: C9F3N2OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CSC[C@H](C)N(C)C(=O)NCCC(F)(F)F
|
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:
|
CC1CCC(N(C)C(=O)NCCCOC[C@@H]2CCCO2)CC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCC1CCC([C@](O)(C(=O)OC)C(C)C)CC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12F3NOS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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(CSCC(F)(F)F)N1CCC[C@H]2CCC[C@H]21
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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](CSC)N(C)C(=O)NCC1(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: C19N3O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)C[C@H](NC(=O)N[C@H](C)C(C)(C)C)C(=O)N1CCC(CO)CC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N3O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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]1CCCCN1C(=O)N[C@H](C)CC(=O)NC(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: 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:
|
CCOC(=O)[C@@](C)(O)C(CC)CC
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCC(CC)(CO)NC(=O)N1CCC[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: C14N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CS[C@H]1CCC[C@@H](NC(=O)N2CC[C@@H](C)[C@@H](O)C2)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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:
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CCO[C@@H]1C[C@H]1C(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C8O4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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COC(C)(C)[C@@H](O)CCS(C)(=O)=O
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15NO4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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@](O)(C[C@@H]2CCCN(S(C)(=O)=O)C2)CCO1
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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: C13F3N3OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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]1CC[C@H](NC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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)[C@H](CNC(=O)N1CCC[C@H](O)C1)N1CCOCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCC(CO)CC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
COC[C@]1(C)CC(=O)NC(=O)[C@H]1CC(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11ClNO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)OCCS(=O)(=O)NC1CCC(Cl)CC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)N1CCO[C@@H](CSC[C@H](O)CO)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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: C18NO4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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](CC(=O)N(C2CCC(O)CC2)S(C)(=O)=O)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: C15N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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)CSCCNC(=O)N1CC[C@@H]2CCCC[C@@H]21
|
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: C9NO4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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)CCC(=O)NC[C@](C)(O)CO
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9BrNO3S2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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(CC(C)(C)O)S(=O)(=O)c1sccc1Br
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)N1CCO[C@@H](CSC[C@H](O)CO)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C7Cl3NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C#CC[C@@](C)(OC(N)=O)C(Cl)(Cl)Cl
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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@]1(O)CCO[C@](C)(CC)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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@H](C)N(C)C(=O)[C@H](C)NC(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: 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:
|
CC(C)c1nsc(S(=O)(=O)[C@@H](C)CCCl)n1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCOC[C@]1(O)C[C@@H](C)CC[C@@H]1C(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: 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](CC(=O)N1CCCCCC1)N[C@@H](C)C(=O)OC(C)(C)C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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: 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:
|
CSCC[C@@H](C)NC(=O)N[C@@H]1CCC[C@@]1(C)CO
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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:
|
CC1(C)C[C@](O)([C@@H]2CCOC3(CCC3)C2)CCO1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N3O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCCCNC(=O)C1CCN(S(=O)(=O)N(C)C)CC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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:
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CCO[C@H](C)C(=O)N(C)C[C@H](C)C(=O)NC
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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: 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)CCCCNC(=O)NC[C@@H]1CN2CCC[C@@H]2CO1
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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: 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:
|
CCO[C@@H](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: 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: C17NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC[C@H]1CCC[C@@H](C(=O)[C@@](C)(CC)N2CCOCC2)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C16NO4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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]1C[C@@H](N(C)C(=O)[C@@H]2COCCO2)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: C8NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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)N[C@H]1CSC[C@@H]1OC(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: 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)C1CCN(C(=O)CC2(O)CCCCC2)CC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N2O4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCOCCCNC(=O)[C@H](C)N1CCCC2(C1)OCCO2
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11N3O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C[C@@H]1CN(C(=O)C(C)(C)/C(N)=N/O)C[C@H]1C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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: 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:
|
C[C@@H]1[C@H](C)N(C(=O)N[C@@H](C)CCC(C)(C)C)CCS1(=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: C5N2O3S2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
O=S1(=O)C[C@@H]2NC(=S)N(O)[C@H]2C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C6F3O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCO/C=C/C(=O)C(F)(F)F
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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](CC(=O)N1CCCCCC1)N[C@@H](C)C(=O)OC(C)(C)C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12NO4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C[C@H](C(=O)NC(C)(C)C)S(=O)(=O)C[C@H]1CCCO1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N3O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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]1CCCCN1C(=O)N[C@H](C)CC(=O)NC(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: C15NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCC1(CC)[C@@H](NC(=O)[C@@H]2CCOC2)[C@@H](C)[C@@H]1OC
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CNC(=O)[C@@H]1OC(C)(C(C)(C)C)O[C@H]1C(=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: C8NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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)N[C@H]1CSC[C@@H]1OC(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: 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: C13N3O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C[C@H](C/C(N)=N/O)N(C)C(=O)C1C(C)(C)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: C11NOS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCOCCN(C)Cc1ccc(C)s1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CS[C@H]1CCC[C@@H](NC(=O)N2CC[C@@H](C)[C@@H](O)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: C13N3O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)NC(=O)CCNC(=O)N1CC[C@@H](C)[C@H](O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14NO
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCC[C@H](C)Cn1ccc([C@H](O)CCC)c1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C/C=C/COCC(CC)(CC)CS
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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: C9N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCN(CC(N)=S)C(=O)OC(C)(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CS[C@@H](C)C(=O)N1CCC[C@H](O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC[C@@H](CC(=O)NOCC(N)=O)C(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C16N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@H](O)CC(C)(C)CNC(=O)N1C[C@H]2CCCC[C@H]2C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H](O)CC(C)(C)CNC(=O)NC1CCSCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14NO
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCCCC1CCC(C(=O)NC2CC2)CC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C16N2O4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC[C@]1(C(=O)NCC[C@@H](C)O)CCCN1C(=O)OC(C)(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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:
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CCO[C@@H](C)C(=O)[C@H]1CCOC2(CCCCC2)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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)N[C@@H]1C[C@H]1C1CCCCC1
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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: C8Cl2NO2S2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)N(C)S(=O)(=O)c1cc(Cl)sc1Cl
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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: C8BrClS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H](Cl)[C@@H](C)c1cscc1Br
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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: 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:
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COC(=O)CS[C@@H](Cl)C(F)(F)F
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CO[C@@]1(C)C[C@@H](NC(=O)NCCCSC)C1(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H](CS(C)(=O)=O)NC(=O)N[C@H](C)C1CCCCC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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:
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CC(C)(O)[C@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1
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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: 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:
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COCC[C@]1(C)O[C@]1(C(=O)OC)C(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
COC(=O)[C@H](CC(C)C)NC(=O)N1CCCCCC1
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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: C13N3O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C=C(C)CN(CC)C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NC[C@@H](C)CCO)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10N2OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@H]1CCC[C@@H](NC(=O)CC(N)=S)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12NO5S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)(C)OC(=O)N1CCC[C@@H](COS(C)(=O)=O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10NOS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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@@H](O)Cc1nccs1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CO[C@H](C)[C@@H](O)Cc1ccn(C(C)C)n1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CSC1(CNC(=O)N(C)CC2CCC2)CCOCC1
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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: C7F3O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC1(C)OC(=O)C=C(C(F)(F)F)O1
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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: C17N2O4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](C)[C@@H](O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCC(O)(CC)CNC(=O)NC1[C@@H](C)CCC[C@@H]1C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11Cl2NO
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)NC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C16N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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]1CCCN(C(=O)NCC(C)(C)C[C@@H](C)O)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C/C=C/CS(=O)(=O)[C@@H](C)C(=O)NCC1CCCCC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C17NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)CC1(CNC(=O)C2C[C@@H](C)O[C@H](C)C2)CCC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13N3O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCN1C(=O)NC(=N)[C@@]1(CC)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: 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@H]1CCCC[C@H]1NC(=O)N[C@H]1CCC[C@@]1(C)CO
|
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