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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12NOS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC[C@@H]1CC(=O)N(CC[C@H](C)CCS)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11F3N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CN(CCOCC1CC1)C(=O)[C@](C)(N)C(F)(F)F
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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: C13F3NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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(CO)CCCN(C(=O)CCC(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: C8Cl2F3NO2S2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)sc1Cl
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10NO4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCS(=O)(=O)N1CCC[C@H](C(=O)OC)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15N2O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CO[C@]1(C)C[C@@H](NC(=O)NC[C@@H](C)C[C@H](C)O)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: C7IN2O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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)n1cc(I)cn1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13NO
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)C[C@@H](C)CC(=O)NC1CC(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: C12NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
COC(=O)/C=C/N(C)[C@H]1CCC[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: C17NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(=O)[C@@H](C)S[C@@H](C(=O)NC1CCCCCCC1)C(C)C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N3O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C[C@@H](CCN1CCOCC1)NC(=O)[C@H]1CN(C)CCO1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
O=C(C[C@@H]1CCCCO1)N[C@H]1CCCC[C@@H]1O
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O3S2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCSC[C@H](C)N(C)C(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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]1CC[C@H](NC(=O)N2CCC[C@H](CCO)C2)[C@H](C)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCC(C)(C)C(=O)N1CCCCC[C@@H]1CC(C)=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: C10NO4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)CS(=O)(=O)NCC1(O)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: 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:
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CC(C)CCC(=O)N1CCCC[C@@H]1[C@@H]1CCC[C@@H]1O
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C18O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)(C)[C@H]1CC[C@@H](O)[C@H]([C@@H]2CCOC3(CCC3)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: 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:
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CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N(C)CCC(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: 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:
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CCC1(CC)[C@@H](NC(=O)[C@@H]2CCOC2)[C@@H](C)[C@@H]1OC
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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: C10NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@]12CC[C@@]3(C)OCC(CO)(CO1)N23
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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: 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:
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CN(CC(C)(C)O)S(=O)(=O)c1sccc1Br
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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: C9O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCC(CC)COC(=O)C(C)=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: C10O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCC(CC)[C@@H](CC)[C@H](C)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: C13N3O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCC(CC)NC(=O)[C@@H](C)N1CCO[C@H](C(N)=S)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC[C@H]1COCCN1C(=O)N[C@H](C)CCSC
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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:
|
CCCCC1CCC(C(=O)NC2CC2)CC1
|
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)C[C@@H](CCO)CNC(=O)C1[C@H]2CCCC[C@@H]12
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C8ClN3OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCN(CC(C)(C)O)c1nsnc1Cl
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13O8S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OS(C)(=O)=O)[C@H]2O1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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(C)[C@H](CO)NS(=O)(=O)C(C)C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11F6NOS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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)N[C@H](C1CCCC1)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: C10N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)CCO/N=C(/N)[C@@H]1CCOC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C17N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCCN(C(=O)N[C@@H]1CCCCC1(C)C)[C@@H]1CCS(=O)(=O)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C8NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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(CN1CCOCC1)OC
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9N3O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
Cc1cnc(CNS(=O)(=O)N(C)C(C)C)o1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C16O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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]1CCCC[C@H]1OC(=O)C1C[C@@H](C)O[C@@H](C)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10N3O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCO[C@H](CC)c1n[nH]c(=O)n1C(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: C13F3NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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COC(=O)C[C@H](C)NC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C/C=C(/C)C(=O)N(C)[C@H](C)[C@H](C)S(C)(=O)=O
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13Cl2NO4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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COCCCN(C(=O)[C@@]1(C)CC1(Cl)Cl)[C@@H]1CCS(=O)(=O)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C16O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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]1CCCC[C@H]1OC(=O)C1C[C@@H](C)O[C@@H](C)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13NOS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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]1COCCN1C[C@@H](CS)C(C)(C)C
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C7NO4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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=CC(=O)N[C@@H](OC)C(=O)OC
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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: C16O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)C1CCC(O)([C@@H]2CCC[C@H](S(C)(=O)=O)C2)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: C12NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)CCC(=O)N1C[C@H](C)O[C@@H](C)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C3Br2F2O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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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OC[C@@H](Br)C(F)(F)Br
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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: C10NO4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCCS(=O)(=O)N1CCC[C@H](C(=O)OC)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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C[C@@H]1CCN(C(=O)NCCC2CCCC2)C[C@@H]1O
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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:
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CCCCO[C@H]1C[C@@H](N(C)C(=O)[C@@H]2COCCO2)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: C8O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCOC[C@H](O)CSC1COC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
COC(C)(C)C(=O)C1CCC(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: 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: C11O
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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)[C@@H]1CC[C@@H](C)C[C@@H]1C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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:
|
CC[C@H]1CN(CC(=O)NCCOC)CCO1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CN(CCCS(C)(=O)=O)C(=O)C[C@@H]1CCCCC1(C)C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C17NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)CS(=O)(=O)CCC(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
COC(=O)[C@@]1(NC(C)C)CC[C@H](SC)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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)C[C@H]1CCCCN1S(C)(=O)=O
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12F3N2O4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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)S(=O)(=O)CCNC(=O)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: C13NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCC[C@H](C)[C@H]1CC(=O)NC(=O)[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: 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: C15NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCC[C@@H](C(=O)N1C[C@@H](C)OCC1(C)C)C(C)C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)N(C[C@H]1CCCCO1)C(=O)CC(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: C7BrN2OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCOCCCc1nnc(Br)s1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C4N2O2S2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
NC(=O)CSSCC(N)=O
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: 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:
|
C=C(C)CN(CC)C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C10NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
COC[C@H](C)NC(=O)CSCC(C)C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C11Cl2N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CNC(=O)[C@H](C)CN(C)C(=O)[C@@]1(C)CC1(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: 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:
|
CCCC[C@@H](COC)NC(=O)N1CCOC[C@H]1C1CC1
|
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:
|
CCCN(C)C(=O)NC1CCC(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: C9ClNO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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@H](N2CCOCC2)[C@H](Cl)S1(=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: 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: C4N2O2S2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
NC(=O)CSSCC(N)=O
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CS[C@@H](C)C(=O)N1CCC(C(=O)N(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: C16N2O2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC[C@@H](CSC)N(C)C(=O)NC1CCC(OC(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: C10NO2S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CN[C@@]1(C(=O)OC)CSCCC1(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: 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: C12N2OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)[C@@H](C)NC(=O)N1CCSC(C)(C)C1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N3O3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CCCNC(=O)N1CCC[C@@H]1CNC(=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: C11N2O4
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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COC[C@@](C)(O)CNC(=O)C(=O)NCC(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: C11NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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]1CN(C(=O)C2CCCC2)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: 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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CC1(C)C[C@](O)([C@@H]2CCOC3(CCC3)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: 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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C[C@@H](O)C(=O)N1CCN(CC(C)(C)S(C)(=O)=O)CC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C15F3NO3
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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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COC1CCC(CC(=O)N2CCC(O)(C(F)(F)F)CC2)CC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C17N3O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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)CN1CCO[C@@H](CNC(=O)CN2CC[S@@](=O)C(C)(C)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: 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:
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CC(C)[C@@H]1N[C@@H](O)[C@H](C(C)C)N[C@H]1O
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)C1(CNC(=O)N(C)C[C@H](C)O)CC1
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9NO4S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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CC(C)(C)OC(=O)N[C@@H](CS)C(=O)CO
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Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C12N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
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Cc1cc(CC(CO)(CO)C(C)C)n(C)n1
|
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:
|
CCCC[C@@H](COC)NC(=O)N1CCOC[C@H]1C1CC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9F3O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CS(=O)(=O)[C@@H]1CCC[C@H](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: C18N2O3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCCC1CCC(C(=O)N2CCC(N(C)S(C)(=O)=O)CC2)CC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C9NO3S
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)C(=O)CN1CCS(=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: C16NO2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CC1(O)CCCCC1
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C14N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC(C)[C@@H](CO)NC(=O)NC[C@@H]1CCC[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: C14N2O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CC[C@@H]1COCCN1C(=O)NCCCCC(C)C
|
Given a molecule formula and H-NMR and C-NMR spectra, generate the SMILES string of the molecule step by step.
Molecular Formula: C13O2
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the 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@]1(O)C[C@H]2C[C@@H]1[C@H]1CCC[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: C9N3OS
H-NMR: ['δ 2.01-2.27 (8H, 2.08 (tt, J = 7.4, 6.9 Hz), 2.08 (tt, J = 7.4, 6.9 Hz), 2.19 (s), 2.23 (s)), 2.69 (1H, dd, J = 11.0, 9.6 Hz), 2.89-3.26 (4H, 2.96 (dd, J = 11.0, 4.7 Hz), 3.06 (dddd, J = 9.9, 9.6, 4.7, 1.9 Hz), 3.20 (t, J = 7.4 Hz), 3.20 (t, J = 7.4 Hz)), 3.80 (3H, s), 4.00-4.12 (2H, 4.06 (t, J = 6.9 Hz), 4.06 (t, J = 6.9 Hz)), 4.24 (1H, dd, J = 14.9, 1.9 Hz), 4.45 (1H, dd, J = 14.9, 9.9 Hz), 6.47 (1H, dd, J = 8.0, 2.7 Hz), 6.63 (1H, dd, J = 8.6, 2.7 Hz), 6.92 (1H, dd, J = 8.6, 8.0 Hz)']
C-NMR: ['δ 13.0 (1C, s), 14.6 (1C, s), 29.4 (1C, s), 31.4 (1C, s), 40.0 (1C, s), 43.4 (1C, s), 45.6 (1C, s), 55.8 (1C, s), 67.5 (1C, s), 109.4 (1C, s), 114.0 (1C, s), 128.0-128.3 (2C, 128.1 (s), 128.2 (s)), 148.4 (1C, s), 149.4 (1C, s), 151.0 (1C, s), 162.4 (1C, s), 173.1 (1C, s)']
Based on the given information, generate the SMILES string of the molecule step by step.
Then provide the SMILES representation of the structure inside <answer> tags.
For example: <answer>C1=CC=CC=C1</answer>
Response:
|
CCCCn1c(SC(C)C)n[nH]c1=O
|
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