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CC(O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCOS(C)(=O)=O | ir: 5 7 7 14 15 3 3 5 2 7 7 4 4 4 4 3 4 6 9 3 3 6 4 6 5 5 9 5 4 6 5 4 6 9 5 3 1 2 4 5 14 7 5 4 5 10 5 7 11 2 3 3 6 2 1 2 1 4 3 2 1 2 1 1 2 7 10 9 21 4 3 4 9 35 6 4 1 2 2 3 1 0 2 5 27 9 16 14 100 17 5 9 4 6 7 7 6 16 10 5 5 11 7 4 4 4 3 4 2 1 1 1 1 3 4 3 3 3 2 1 8 12 18 5 5 7 2 3 2 2 3 2 1 1 1 0 1 1 1 1 2 5 4 6 27 31 48 8 17 5 2 7 6 3 2 1 5 2 2 3 3 1 2 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 1 1 2 3 1 1 2 1 2 2 6 21 10 20 9 32 10 3 2 4 4 4 2 1 1 1 0 0 1 2 1 1 1 2 1 1 2 5 5 12 18 15 7 7 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 88 d 1H J 22 | 87 87 d 1H J 22 | 80 80 t 1H J 66 | 43 43 t 2H J 66 | 40 39 qdt 1H J 41 49 64 | 39 39 t 2H J 46 | 38 38 t 2H J 67 | 37 36 t 2H J 45 | 36 35 ddd 1H J 42 66 132 | 34 33 ddd 1H J 42 66 130 | 30 30 s 2H | 27 27 d 1H J 49 | 12 11 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(NC=O)c1ccc(Cl)cc1 | ir: 1 0 1 2 1 1 1 1 1 1 6 3 0 5 11 3 2 0 0 3 5 3 5 100 60 9 2 5 5 2 1 1 2 7 2 0 0 1 3 1 1 1 1 1 1 0 1 1 1 1 1 1 1 28 25 9 9 3 1 1 1 0 1 1 1 1 1 6 4 11 11 4 4 6 2 1 1 1 1 1 1 1 3 3 0 2 3 2 1 0 2 5 2 16 10 3 2 1 2 1 1 1 1 1 4 15 3 2 1 3 7 3 2 1 1 4 3 2 4 5 5 3 4 3 2 3 2 2 2 3 1 1 1 1 1 1 1 2 2 12 59 19 18 6 3 3 7 9 3 3 3 1 5 1 5 27 2 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 2 3 3 2 6 6 13 36 55 15 1 4 2 2 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 4 8 16 28 25 12 3 2 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 81 81 dd 1H J 16 70 | 73 73 m 2H | 73 72 m 2H | 71 71 dd 1H J 70 84 | 52 51 m 1H | 15 15 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC[C@H](O)c1ccc2nnnn2c1 | ir: 12 5 0 6 11 6 3 8 20 9 5 14 17 9 9 21 19 13 15 15 16 17 6 13 12 14 8 19 19 7 8 10 11 4 5 10 8 3 6 10 9 2 5 11 7 8 10 17 18 21 13 13 10 4 8 13 8 4 20 14 18 14 24 15 29 7 21 20 6 4 11 12 5 1 38 56 30 1 11 18 18 12 17 17 14 27 53 50 33 21 27 10 5 8 10 7 4 4 9 10 6 4 9 6 1 4 10 6 2 5 10 7 2 5 10 8 6 6 10 8 10 9 17 8 4 15 23 19 5 15 11 24 21 40 32 13 9 12 13 3 4 8 8 2 2 8 7 2 3 26 7 2 3 8 11 6 4 9 6 1 4 9 6 2 5 9 5 0 5 9 5 0 5 9 5 0 5 9 4 1 5 9 4 1 6 8 4 1 6 8 3 2 6 7 3 2 7 7 3 2 7 7 2 3 7 7 2 3 7 6 2 3 8 6 1 4 8 6 1 4 8 6 1 4 9 5 1 5 9 5 1 5 9 5 1 5 8 4 1 6 8 4 2 6 8 3 2 6 7 3 2 6 7 3 3 7 7 3 3 7 6 2 3 7 6 3 4 7 6 2 4 8 6 2 4 8 6 1 6 10 7 1 5 10 6 1 8 22 30 33 19 28 65 100 60 97 23 11 10 10 10 17 18 30 20 10 11 9 11 34 22 13 4 3 7 7 2 3 7 6 2 3 7 6 2 3 7 6 2 4 8 5 2 4 8 5 1 4 8 5 1 5 8 5 1 5 8 4 2 5 8 4 2 5 8 4 2 6 7 4 2 6 7 3 2 6 6 3 3 6 6 3 3 6 6 3 3 6 6 2 3 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 8 5 1; 1HNMR: 96 96 d 1H J 15 | 82 81 d 1H J 97 | 76 75 dt 1H J 15 97 | 47 46 dtd 1H J 18 39 48 | 40 40 d 1H J 48 | 34 33 dtd 1H J 38 62 112 | 31 30 dtd 1H J 38 62 112 | 25 24 t 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N(C)CCN | ir: 1 2 0 3 3 1 5 9 8 3 4 4 2 1 1 2 3 2 2 2 1 1 1 2 1 1 0 1 1 1 1 1 1 0 1 1 1 0 8 2 2 1 2 1 1 1 1 1 1 1 1 2 2 2 1 2 2 4 2 2 4 25 15 31 25 2 6 12 8 5 4 4 4 13 26 42 26 20 22 31 34 1 6 6 5 9 4 4 2 2 4 4 7 3 6 12 7 4 4 3 3 5 2 2 2 1 2 2 1 2 2 1 1 2 3 4 5 5 4 7 3 9 41 31 5 6 9 9 17 26 22 32 8 25 17 12 13 10 2 2 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 2 2 1 1 2 3 1 2 2 1 1 1 5 9 4 2 2 2 2 2 3 1 2 3 3 5 3 5 7 10 12 17 29 52 42 13 12 12 100 83 13 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 30 29 dtq 1H J 15 70 139 | 28 28 tt 2H J 49 64 | 26 26 t 2H J 49 | 23 23 d 3H J 14 | 14 13 t 2H J 64 | 11 11 d 5H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(CNC(C)C)CC1 | ir: 2 3 2 1 1 1 1 1 2 6 4 6 8 6 2 1 1 2 3 0 1 0 0 0 0 1 1 2 2 1 1 1 1 1 2 3 6 5 8 5 16 10 7 15 6 6 5 5 40 8 3 2 1 1 3 4 2 2 1 1 3 4 4 1 1 1 2 7 6 2 1 1 3 3 4 11 3 3 2 1 1 1 1 1 1 4 5 2 5 1 0 0 1 1 2 7 14 5 3 1 1 1 1 2 1 3 4 4 7 9 6 4 13 19 7 5 16 27 26 8 8 8 11 6 5 4 2 7 7 3 7 4 4 2 2 3 10 25 20 4 5 3 3 2 5 26 18 3 3 2 1 1 2 2 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 2 1 1 1 1 0 1 1 1 1 3 8 4 7 20 2 1 1 1 9 13 9 3 2 2 1 1 1 1 0 2 2 2 3 7 12 26 100 74 11 6 4 2 1 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 42 41 q 2H J 61 | 35 34 dt 1H J 50 68 | 31 30 dp 1H J 49 68 | 30 29 d 2H J 50 | 14 13 m 2H | 13 12 t 3H J 60 | 12 11 d 6H J 48 | 11 11 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(Cc1cc2c(cc1OC)OCO2)C(=O)OCC | ir: 4 6 22 16 19 12 5 11 15 9 2 2 1 5 2 3 4 3 3 2 2 2 2 1 1 2 3 6 1 3 1 1 1 3 4 3 3 3 2 2 2 1 1 1 2 2 4 2 1 1 1 1 1 2 2 3 3 1 2 3 10 10 4 8 7 21 8 30 40 8 6 5 14 8 6 9 26 6 1 2 3 11 2 2 1 1 1 1 1 1 1 1 1 4 6 9 6 2 3 4 2 15 10 6 2 3 10 5 1 4 15 23 49 36 7 16 24 16 13 15 9 7 6 8 7 7 9 7 12 5 2 2 4 7 6 1 5 2 2 3 3 9 5 10 2 14 44 100 11 4 1 2 3 25 1 4 2 0 1 2 1 0 3 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 7 2 2 3 5 4 3 7 2 13 6 14 12 1 25 3 9 36 7 4 3 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 68 68 t 1H J 9 | 66 65 s 1H | 59 59 s 2H | 42 41 p 4H J 64 | 39 38 d 1H J 90 | 38 38 s 3H | 35 34 dd 2H J 9 91 | 13 12 t 7H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C/C=C/C(=O)NC(=O)OC(C)C | ir: 4 2 2 9 7 4 2 3 2 3 3 4 2 2 1 2 2 1 1 1 2 1 1 2 3 16 1 2 2 1 1 2 3 25 14 1 2 3 2 1 2 2 2 1 1 2 2 1 4 7 22 65 25 1 5 6 5 3 9 21 4 4 2 4 2 1 2 2 1 1 2 2 2 2 4 3 2 4 6 3 5 17 20 13 3 2 2 2 2 1 2 2 1 1 2 2 1 2 5 3 1 1 3 4 2 2 3 3 2 2 3 2 1 2 2 2 2 3 3 3 3 4 11 4 2 3 3 3 2 3 9 2 2 2 2 1 2 2 2 1 1 2 2 2 2 10 5 3 8 100 85 26 4 2 2 1 1 2 2 3 3 10 12 2 1 2 1 1 1 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 3 2 2 1 2 2 2 2 4 3 4 2 3 4 11 59 3 3 2 1 2 2 2 1 2 1 2 2 2 1 1 1 1 1 2 2 1 1 3 8 0 74 10 0 3 3 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 78 78 s 1H | 70 69 dq 1H J 57 143 | 63 62 dq 1H J 15 141 | 50 49 hept 1H J 57 | 19 19 dd 3H J 16 57 | 13 13 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1OC)CC(O)(C#N)C2 | ir: 6 11 5 6 8 10 5 5 5 5 4 4 4 4 5 4 5 6 5 4 5 5 5 8 5 5 4 5 4 4 4 4 4 4 4 4 4 4 4 6 5 4 4 5 4 4 4 4 4 3 4 4 4 4 4 5 4 4 5 6 5 4 5 6 5 5 6 7 29 6 5 5 5 8 9 35 14 16 8 6 7 5 5 7 11 8 10 27 24 25 13 9 9 16 33 5 7 6 5 4 4 4 5 5 4 4 10 27 15 10 6 6 8 5 4 4 4 4 6 5 6 6 5 5 10 8 7 6 4 4 4 4 4 4 4 4 4 4 5 7 4 4 4 4 4 4 4 4 4 4 4 4 11 7 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 5 7 4 5 4 4 7 7 5 8 5 9 19 8 5 5 4 6 8 0 100 10 3 6 6 4 4 5 5 4 4 6 7 6 5 5 5 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3; 1HNMR: 66 65 d 2H J 9 | 39 38 s 6H | 34 33 dd 2H J 8 140 | 32 32 s 1H | 31 30 dd 2H J 8 140 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(Oc2ccccc2N)cc1 | ir: 1 7 16 7 4 2 3 3 2 2 1 4 2 3 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 3 1 4 8 12 4 1 1 2 1 1 1 2 1 1 3 11 4 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 3 1 1 1 1 0 1 1 0 1 4 3 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 6 4 2 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 10 2 1 1 1 2 7 3 8 5 11 8 7 11 6 2 2 6 17 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 15 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 0 1 1 1 1 3 3 100 12 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 m 2H | 71 71 m 2H | 69 69 m 1H | 68 68 ddd 2H J 11 67 76 | 68 67 m 1H | 39 39 s 3H | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C=C1C[C@@H](C(=O)N2CCSC2)N(C(=O)OC(C)(C)C)C1 | ir: 3 6 10 6 6 4 5 2 3 3 6 4 3 3 2 3 1 3 1 1 2 5 2 2 1 3 1 1 1 1 1 2 2 4 3 3 3 4 3 1 3 3 1 1 1 1 1 1 1 3 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 3 9 19 4 4 1 0 1 1 1 1 1 1 1 1 1 2 4 1 1 1 2 15 14 2 2 2 2 3 12 29 23 3 3 3 4 7 14 5 3 2 3 1 4 4 4 5 5 5 2 2 3 3 1 4 4 11 8 6 5 8 11 3 2 1 1 1 2 1 1 1 1 12 37 26 8 3 6 100 1 2 1 1 1 0 6 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 2 1 1 1 2 3 3 2 2 2 3 2 3 9 50 5 7 8 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 59 58 q 1H J 9 | 45 43 m 6H | 39 38 m 3H | 37 37 s 3H | 31 30 t 2H J 39 | 29 29 ddd 1H J 9 47 147 | 27 26 ddd 1H J 9 66 139 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(-c2cc(C(C)(C)O)n(C)n2)cn(C2CCCCC2C)c(=O)c1C#N | ir: 6 6 9 6 1 7 7 4 2 5 8 4 3 6 7 5 4 6 12 19 9 7 7 5 5 6 14 6 8 11 6 3 3 7 6 3 6 7 5 3 4 6 5 2 4 7 5 3 4 7 8 49 15 12 6 9 7 7 5 36 6 8 18 7 19 8 5 6 6 11 18 21 22 18 7 7 7 50 44 8 7 7 13 6 8 5 3 3 6 5 3 3 5 6 6 5 6 7 3 7 21 23 13 8 8 9 6 6 9 7 7 10 20 12 9 8 8 7 5 10 9 7 6 13 9 5 5 8 14 6 11 9 5 5 12 10 13 17 5 10 9 8 7 6 6 4 4 5 5 3 9 28 8 4 12 87 10 2 4 7 6 3 8 11 7 2 5 6 14 2 4 7 4 1 5 6 4 1 5 7 3 0 15 1 4 4 4 5 3 3 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 5 4 3 3 5 4 3 3 5 4 2 4 5 4 2 4 6 4 2 4 5 4 2 4 5 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 5 4 3 6 9 5 5 6 7 5 5 7 8 6 5 7 9 11 22 9 6 1 10 17 86 12 7 9 10 100 7 7 5 3 5 5 3 2 5 5 3 3 5 5 3 3 4 5 3 3 5 4 3 3 5 4 3 3 5 4 3 4 5 4 3 3 5 4 2 3 5 4 2 4 5 4 2 4 5 4 2 4 5 3 2 4 5 3 3 4 5 3 3 4 5 3 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 3 3 5 4 2 4 5 4 2 4 5; 1HNMR: 89 89 d 1H J 18 | 62 62 s 1H | 44 43 s 1H | 42 41 tdq 1H J 15 67 84 | 39 39 s 2H | 38 38 s 2H | 20 18 m 2H | 17 13 m 8H | 17 16 s 6H | 10 9 dd 3H J 15 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)CC[C@@]1(C)c1cccc(O)c1 | ir: 14 12 13 13 15 20 17 10 4 14 24 17 16 5 6 8 4 5 2 2 6 8 3 2 2 2 2 3 3 3 14 32 5 8 2 4 0 5 20 12 46 8 4 5 7 12 36 48 9 2 4 3 2 2 3 5 4 1 1 2 4 2 5 5 10 17 19 4 3 7 4 5 4 5 6 8 8 10 26 25 25 10 15 76 100 22 8 8 17 16 5 2 1 1 3 6 5 7 10 3 8 5 4 9 2 5 9 5 4 4 2 4 4 7 5 23 17 12 12 12 16 7 5 5 2 4 2 8 6 10 14 8 15 9 12 21 6 14 13 3 3 7 35 18 21 14 33 14 8 1 2 3 4 16 4 5 19 2 2 1 1 0 7 5 1 3 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 3 5 1 1 2 1 3 3 2 2 4 5 7 4 17 15 20 66 60 16 4 6 2 3 5 39 17 3 2 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 1H | 73 72 s 4H | 72 71 dd 2H J 80 159 | 69 68 ddd 1H J 12 22 79 | 68 68 t 1H J 22 | 67 66 ddd 1H J 11 20 79 | 31 30 m 1H | 30 29 m 1H | 29 28 m 5H | 27 26 m 2H | 26 25 dd 1H J 63 113 | 23 22 ddd 1H J 40 68 128 | 20 19 m 2H | 13 13 d 10H J 143 | 9 8 d 3H J 85 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(N)c2c(c1C1CCNCC1)C[C@@H](C)O2 | ir: 1 3 1 1 1 2 6 3 4 4 5 2 1 4 8 2 1 0 0 2 5 1 1 0 1 1 1 1 1 1 1 0 1 0 1 1 1 1 2 4 1 0 1 2 2 2 1 1 2 1 2 2 0 1 2 4 2 1 0 1 1 2 0 0 0 0 1 1 1 1 1 1 1 3 0 0 1 1 2 1 0 0 0 0 0 0 1 1 1 0 0 1 0 1 0 0 0 0 0 0 0 1 3 1 0 1 0 1 0 1 1 0 1 1 4 3 7 3 0 1 1 0 1 1 2 1 3 6 2 2 1 2 1 1 1 0 1 1 0 0 0 0 0 1 0 0 0 0 1 3 1 10 3 0 1 13 6 3 1 0 0 2 13 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 1 3 1 2 4 1 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 4 13 16 10 1 0 0 1 1 0 0 2 8 100 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 65 65 s 1H | 51 50 pd 1H J 39 63 | 38 38 s 2H | 34 33 dd 1H J 39 155 | 31 30 m 4H | 29 28 dddd 2H J 27 38 55 135 | 25 24 p 1H J 38 | 22 21 dddd 2H J 26 53 60 132 | 21 21 s 3H | 18 17 dddd 2H J 26 53 60 132 | 15 15 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)COc1cccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c1C | ir: 1 3 1 2 3 7 3 9 4 1 1 1 1 1 1 1 0 1 1 1 1 2 1 1 1 4 4 1 6 2 1 0 3 3 5 11 25 22 8 6 4 4 5 2 1 1 4 22 10 6 1 1 1 0 5 3 2 1 1 4 5 1 1 1 3 2 6 4 5 1 2 3 2 2 6 8 5 4 4 2 1 2 3 5 9 15 17 2 3 1 2 4 4 5 4 9 1 3 3 7 8 7 1 1 1 1 4 1 4 5 3 1 2 2 4 5 2 5 13 7 13 27 4 4 6 7 12 15 12 17 5 3 33 5 1 1 0 2 6 31 13 2 1 14 100 32 6 4 2 2 1 1 1 8 8 1 2 4 2 1 23 2 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 2 2 2 1 1 1 2 2 2 2 3 4 4 4 3 18 8 6 24 12 1 2 2 1 1 1 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 d 1H J 16 | 81 81 d 1H J 18 | 76 75 dd 1H J 12 96 | 73 72 dd 1H J 81 95 | 70 70 dd 1H J 11 81 | 51 50 hept 1H J 61 | 47 47 s 2H | 43 42 q 2H J 66 | 22 21 s 2H | 16 15 d 6H J 61 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CCNC(=O)Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)OC(C)(C)C | ir: 1 3 9 4 3 3 7 4 8 4 14 13 20 3 3 6 8 5 2 2 1 4 3 5 2 8 6 4 7 11 30 4 38 15 14 15 13 12 6 9 16 54 5 2 1 2 2 2 1 2 2 2 6 24 19 19 22 7 7 13 4 3 2 1 3 13 4 4 3 10 21 5 1 1 1 1 1 3 3 2 1 2 1 1 2 1 5 10 6 4 2 1 3 1 2 2 2 3 5 2 11 6 3 4 3 2 1 3 1 6 4 3 3 2 2 1 3 3 2 9 12 3 10 28 15 6 9 12 3 13 4 4 5 7 14 28 8 7 4 3 4 10 68 31 36 100 33 9 17 23 23 36 20 2 1 3 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 2 1 3 5 4 1 1 2 4 3 2 3 9 11 24 15 46 78 29 7 5 3 5 3 2 1 2 2 1 1 1 2 1 2 2 4 5 1 11 11 26 63 24 10 8 6 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 dt 2H J 9 82 | 76 76 m 2H | 75 75 m 2H | 75 74 m 2H | 74 73 ddt 1H J 14 64 80 | 71 70 dt 2H J 9 87 | 69 68 m 3H | 51 50 d 2H J 9 | 36 35 d 2H J 9 | 35 34 m 5H | 29 29 s 2H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(-c2cnc3c(c2)CC2(CN4CCC2CC4)O3)cc1 | ir: 4 2 0 4 17 9 25 4 5 4 14 3 4 2 1 3 8 2 13 11 10 3 1 4 14 5 1 4 8 5 20 5 6 10 36 41 12 2 10 16 54 100 5 6 4 6 18 9 14 22 5 6 6 2 6 10 6 3 5 4 3 1 4 5 3 4 23 23 6 24 6 6 4 5 4 4 1 3 6 13 6 15 9 5 5 7 11 18 5 3 5 4 1 1 9 8 6 6 18 4 2 4 5 4 1 2 6 4 11 11 15 4 9 10 10 7 9 19 15 10 3 25 9 4 5 5 25 11 18 7 6 14 26 48 12 27 3 5 4 1 1 5 11 4 8 5 83 5 2 5 5 6 7 43 10 7 18 4 3 1 2 3 3 28 2 5 2 0 2 4 2 0 2 4 2 1 2 4 2 1 2 3 2 0 2 4 1 1 2 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 1 3 3 1 1 3 2 1 1 3 2 0 2 4 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 4 2 8 14 7 3 7 6 4 6 8 19 23 16 24 88 50 19 6 3 6 3 3 3 4 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 84 84 d 1H J 18 | 77 77 dt 1H J 9 17 | 76 75 m 2H | 75 74 m 2H | 74 73 ddt 1H J 15 68 80 | 34 33 m 2H | 31 30 m 2H | 29 28 ddd 2H J 44 70 115 | 28 27 m 2H | 21 21 p 1H J 46 | 20 19 ddt 2H J 44 70 125 | 17 16 ddt 2H J 45 70 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(C(=O)OCc2ccccc2)C1 | ir: 3 5 10 5 8 8 10 5 4 9 7 10 18 11 19 15 2 3 4 1 1 3 3 1 1 2 3 2 2 4 3 14 8 13 8 6 7 2 3 7 33 32 25 7 7 14 2 2 4 5 4 1 1 3 3 2 2 6 1 0 4 4 5 6 9 3 3 3 5 3 2 5 22 1 3 1 2 3 3 2 4 4 10 1 2 2 1 1 6 4 2 1 6 4 4 2 3 6 4 1 2 2 1 1 2 2 1 3 12 2 3 6 6 2 5 3 2 2 0 2 3 6 3 8 4 4 3 2 2 2 1 11 8 3 3 4 3 1 1 2 1 4 3 5 3 2 4 30 13 47 100 19 3 3 1 4 2 0 3 8 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 3 4 3 4 2 1 3 4 3 6 17 10 12 64 11 11 2 1 2 2 2 1 2 2 1 1 1 2 1 1 2 2 2 2 3 5 2 6 25 20 4 4 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2; 1HNMR: 86 86 d 1H J 13 | 84 83 dd 1H J 13 33 | 82 82 d 1H J 33 | 74 73 m 5H | 52 51 s 2H | 46 45 ddt 1H J 16 48 66 | 42 42 ttd 1H J 12 26 43 | 39 39 dt 1H J 18 118 | 37 37 dd 1H J 40 119 | 32 32 d 3H J 15 | 23 22 ddd 1H J 42 50 139 | 21 20 ddd 1H J 59 68 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C/C=C/n1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1 | ir: 2 1 2 1 1 0 0 1 1 1 0 5 6 3 1 1 1 1 3 2 3 1 0 1 0 0 1 2 3 0 0 0 1 1 0 2 0 0 0 0 0 1 3 2 1 1 1 1 1 1 1 2 9 4 11 95 32 5 3 1 1 1 1 0 0 1 0 0 4 9 4 2 1 1 2 1 0 1 1 0 2 3 3 1 1 6 9 3 1 1 1 1 1 1 1 2 8 1 4 4 4 12 2 16 6 1 0 4 4 1 0 0 0 0 0 0 1 2 1 3 2 1 1 1 6 5 3 1 2 4 4 1 0 0 1 0 0 3 1 0 0 1 1 1 0 1 2 15 30 13 1 2 7 2 0 1 0 1 0 0 0 1 1 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 1 1 2 1 1 20 21 100 11 1 2 2 2 1 2 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 95 dd 1H J 13 66 | 83 83 dd 1H J 14 136 | 77 77 m 2H | 76 76 m 2H | 72 71 m 4H | 67 66 dd 1H J 67 136 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nsc(-c2ccc(N3CCC4(CCc5ccccc5O4)CC3)nn2)n1 | ir: 2 6 12 5 23 9 2 14 9 5 2 6 12 16 6 5 5 3 4 3 2 2 1 6 2 3 4 5 4 6 10 5 1 4 2 2 2 2 13 14 7 10 95 13 6 8 4 5 15 8 20 12 59 71 25 16 24 10 18 8 5 5 8 12 6 13 5 2 5 4 4 6 6 16 5 5 2 4 3 2 4 14 6 11 8 8 3 5 21 26 10 8 20 22 20 20 6 6 12 14 41 4 0 6 5 5 5 6 28 42 9 4 8 4 13 17 10 15 6 12 15 10 20 9 5 4 3 13 18 5 10 37 5 6 11 9 9 64 35 16 10 20 31 16 100 33 5 4 15 41 17 38 10 8 6 3 1 3 5 69 3 4 2 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 2 2 4 3 2 3 6 2 9 7 4 3 4 9 11 16 26 15 39 60 41 17 16 9 5 6 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 78 d 1H J 73 | 73 72 m 1H | 71 70 m 2H | 70 70 d 1H J 73 | 69 69 m 1H | 39 38 ddd 2H J 47 73 143 | 38 37 ddd 2H J 47 73 143 | 28 27 m 2H | 25 24 s 2H | 21 20 ddd 2H J 46 73 132 | 20 19 ddd 2H J 9 62 70 | 19 18 ddd 2H J 47 73 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1cccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)C2CC2)c1 | ir: 1 3 5 2 1 2 1 2 1 3 5 5 3 3 2 2 1 3 3 8 6 11 8 6 10 9 6 8 6 8 9 8 4 4 16 13 16 14 23 79 75 19 13 14 8 3 2 5 12 1 3 4 5 7 9 11 8 5 3 6 4 2 3 3 2 3 3 12 15 9 11 3 4 2 3 7 2 3 9 7 13 9 5 13 3 6 2 3 1 5 5 2 2 1 3 2 3 2 3 5 5 7 7 8 2 4 4 7 11 5 2 2 2 2 2 3 2 3 3 7 6 6 5 6 1 8 13 4 6 15 5 2 2 3 3 2 1 6 9 8 100 15 11 15 22 75 22 71 28 33 52 13 6 9 4 2 1 8 2 2 4 7 2 1 2 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 1 2 2 1 2 2 3 3 3 3 9 9 11 8 21 12 36 42 39 11 9 5 5 2 2 2 1 1 1 2 2 2 6 6 9 4 5 4 11 10 50 54 19 20 7 6 4 3 2 2 2 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 74 t 1H J 82 | 74 73 t 1H J 19 | 73 72 ddd 1H J 9 21 81 | 71 70 d 1H J 88 | 70 69 ddd 1H J 10 18 84 | 67 66 d 1H J 90 | 47 46 hept 1H J 57 | 46 45 tdd 1H J 7 18 40 | 45 44 ddt 1H J 15 27 49 | 43 42 dtdd 1H J 8 22 39 79 | 42 41 m 1H | 41 40 dd 1H J 21 114 | 40 40 dd 1H J 22 114 | 38 37 ddt 1H J 17 38 114 | 37 36 ddt 1H J 18 39 115 | 23 22 p 1H J 55 | 13 13 d 6H J 57 | 11 10 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(-n2ccc3c(OCc4ccc(C(F)(F)F)cc4)nn(C)c(=O)c32)c(C)c1 | ir: 6 3 1 3 2 2 2 2 3 4 10 3 2 4 2 4 4 7 14 6 3 2 3 2 4 11 30 50 10 7 4 3 3 2 2 2 3 2 2 2 3 1 1 2 2 2 6 4 9 12 18 11 18 8 6 10 7 4 2 3 2 4 7 5 3 3 20 4 3 4 6 1 17 12 6 3 1 1 2 2 1 1 1 1 3 7 4 2 2 8 4 12 4 20 5 2 3 5 8 29 8 3 1 1 2 2 3 4 11 6 2 8 100 7 7 9 0 2 7 2 2 8 13 15 17 21 12 18 10 8 6 2 2 2 1 1 1 5 4 15 32 10 24 5 11 1 1 7 21 6 4 6 4 4 2 2 3 2 2 1 1 4 32 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 2 2 2 3 3 4 3 5 4 8 5 25 55 26 16 14 17 10 5 6 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 d 1H J 51 | 77 76 dq 2H J 13 71 | 75 75 dt 2H J 9 70 | 73 72 d 1H J 53 | 71 70 s 2H | 53 53 t 2H J 9 | 39 38 s 3H | 23 23 s 3H | 22 22 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cl)c(I)c1 | ir: 1 1 1 2 0 1 1 1 0 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 3 1 1 2 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 2 7 37 7 1 0 1 1 1 1 1 5 2 3 3 19 10 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 4 3 1 1 2 3 4 2 2 1 1 1 1 1 1 0 0 1 1 0 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 1 1 2 14 2 1 1 1 1 0 1 1 1 1 6 22 2 1 7 9 7 1 1 1 1 1 1 16 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 3 2 3 3 17 100 12 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 d 1H J 82 | 72 72 d 1H J 22 | 68 68 dd 1H J 21 81 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nc(NC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(OC)nc2cc1OC | ir: 4 2 3 2 2 2 2 4 3 5 4 4 3 7 8 5 5 4 27 15 14 7 3 3 3 2 2 3 3 3 5 5 5 2 3 2 2 8 13 35 37 22 12 7 5 1 10 12 8 2 1 2 1 2 2 2 3 0 2 2 1 2 7 4 4 8 6 4 35 24 9 5 2 4 1 5 1 1 2 2 1 1 1 2 3 0 2 5 4 3 8 4 8 11 7 7 2 3 6 3 1 2 2 2 4 3 51 4 5 2 3 3 3 3 4 1 3 4 2 3 3 4 3 2 3 4 16 2 17 3 1 1 1 1 2 6 3 3 2 3 37 42 5 27 1 1 2 2 4 3 43 19 100 19 35 32 12 5 2 0 1 7 3 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 2 1 2 2 2 1 2 3 1 4 4 13 9 10 28 25 7 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 5 6 3 10 17 35 36 11 7 2 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 83 83 s 1H | 75 74 s 1H | 74 74 s 1H | 72 72 dd 1H J 75 81 | 70 69 ddd 1H J 11 21 80 | 69 69 t 1H J 21 | 67 67 ddd 1H J 12 22 75 | 41 41 s 2H | 39 39 s 6H | 36 35 m 4H | 33 32 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1[nH]c2c(C#N)cnn2c(=O)c1CCO | ir: 1 3 6 4 3 5 5 3 2 5 7 5 3 4 5 9 6 9 6 3 4 5 8 7 3 3 3 2 2 3 3 2 2 3 4 2 2 3 3 2 3 3 3 2 4 3 3 6 16 72 73 23 8 7 3 1 3 6 3 0 3 7 3 2 3 5 2 2 10 8 7 2 4 4 2 2 9 9 12 3 4 4 2 2 6 6 7 9 5 23 31 11 14 7 7 5 6 6 3 3 6 7 15 11 9 11 9 6 4 3 1 3 5 3 1 2 5 4 8 7 5 3 1 3 4 2 2 5 5 3 2 3 3 2 2 5 6 4 8 19 22 5 3 4 4 2 2 3 3 1 2 4 3 1 2 6 23 42 61 32 5 3 3 5 3 1 3 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 18 5 16 0 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 2 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 4 3 4 4 5 2 3 4 4 3 4 6 5 3 5 6 6 7 13 14 5 3 4 7 7 6 7 8 75 88 100 13 10 6 5 7 5 3 4 7 5 3 6 7 14 16 14 52 38 27 8 4 3 3 4 4 4 5 3 3 2 2 3 3 2 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3; 1HNMR: 88 88 s 1H | 83 82 s 1H | 38 38 dt 2H J 52 64 | 34 33 m 1H | 28 28 tq 2H J 9 51 | 23 23 t 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2cc([C@H](C)C(=O)OCC(=O)OC(C)(C)C)ccc2c1 | ir: 6 8 9 5 7 4 7 8 8 16 6 31 6 2 2 2 2 2 2 2 1 1 2 3 8 11 6 10 11 7 2 4 6 5 5 3 1 5 5 2 1 1 1 1 1 3 2 1 3 4 4 7 10 7 30 15 2 2 1 2 1 1 8 7 5 8 11 26 13 17 5 4 4 4 13 2 3 5 4 2 1 1 1 1 1 1 2 3 5 5 4 9 21 7 2 5 8 6 4 4 2 4 4 5 19 20 16 8 4 3 6 6 8 4 7 7 0 6 10 16 36 12 8 10 3 3 8 20 11 15 25 16 6 2 1 1 1 1 1 2 3 3 4 43 48 51 20 4 2 1 2 1 1 1 3 3 16 19 38 3 2 2 1 0 1 1 1 0 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 2 2 1 1 3 2 2 2 4 14 8 7 8 26 18 27 100 31 8 6 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 m 3H | 74 74 m 1H | 72 71 t 1H J 25 | 71 71 dd 1H J 24 89 | 48 47 m 2H | 39 38 s 3H | 38 37 m 1H | 15 15 d 3H J 75 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2cc(Br)cc(Br)c2)c(=O)[nH]c1=O | ir: 3 2 2 2 4 3 2 3 3 2 2 3 2 2 2 2 2 2 3 4 2 4 2 2 2 2 2 2 2 3 6 6 3 3 4 3 6 3 3 4 3 2 2 2 8 4 3 3 3 3 7 4 3 5 55 23 5 7 9 4 3 7 9 3 2 2 5 7 3 4 4 3 4 6 4 3 2 2 2 5 2 3 2 2 2 2 2 2 2 4 3 3 3 4 6 3 2 3 4 3 2 2 3 2 2 2 2 2 3 2 3 2 2 3 4 3 2 3 3 2 5 9 5 3 3 7 4 5 6 4 3 2 2 2 3 2 4 3 3 2 2 3 3 2 16 4 3 3 9 3 3 2 7 3 2 12 2 3 2 1 3 12 3 100 8 0 2 3 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 4 4 14 14 9 3 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 8 59 3 3 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 77 76 d 2H J 21 | 75 75 t 1H J 21 | 75 74 dt 2H J 9 19 | 71 71 m 1H | 51 51 d 2H J 10 | 27 26 q 2H J 77 | 23 23 s 6H | 12 11 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ClCC1CCN(C(c2ccccc2)c2ccccc2)CC1 | ir: 4 17 7 3 8 5 3 2 5 10 12 3 3 1 0 1 1 1 0 2 2 1 1 1 2 3 2 6 6 16 15 19 23 15 18 9 4 5 10 32 37 38 17 7 6 14 43 12 5 2 3 10 4 2 3 4 5 1 2 1 2 3 4 25 20 9 9 10 30 36 11 5 2 2 8 9 12 20 20 8 6 4 6 24 15 25 15 16 3 20 66 17 3 2 5 6 2 5 5 7 29 16 13 12 0 3 5 3 8 11 8 10 2 10 12 9 8 26 32 23 8 4 9 7 8 8 12 5 5 13 7 4 6 26 33 100 40 9 4 3 3 8 19 71 31 17 7 3 2 3 2 3 5 5 2 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 2 1 1 2 3 4 5 9 5 3 6 5 5 10 11 16 34 22 62 84 76 23 9 6 7 3 3 3 2 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 75 74 m 4H | 74 73 m 4H | 73 72 m 2H | 46 45 d 1H J 10 | 35 34 d 2H J 25 | 29 29 ddd 2H J 51 79 119 | 27 26 ddd 2H J 53 80 121 | 21 20 ddh 1H J 24 48 72 | 20 19 ddt 2H J 50 79 128 | 17 16 ddt 2H J 50 79 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnc2ccc(C=CC(=O)OC(C)(C)C)cn12 | ir: 1 1 0 0 1 0 0 1 1 0 0 3 4 4 3 0 1 1 1 1 3 1 3 5 1 1 4 2 2 5 2 3 1 0 1 1 1 1 9 4 2 4 1 6 1 17 33 1 7 2 4 14 1 1 6 2 3 3 2 1 1 7 6 8 1 1 1 0 1 2 1 2 3 1 7 6 11 1 0 1 0 1 0 0 0 1 3 1 0 0 1 0 0 3 2 1 0 3 1 1 1 2 7 8 2 2 11 8 15 18 1 10 25 8 12 4 4 8 6 8 9 10 10 13 3 3 4 6 6 11 3 13 4 4 6 40 4 6 5 4 1 1 2 3 6 6 32 2 1 2 1 4 16 22 2 4 12 3 1 0 1 1 0 1 3 4 1 0 0 1 4 20 6 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 0 1 1 1 1 3 3 2 3 3 1 1 3 3 2 3 2 10 7 17 40 100 64 42 9 11 8 4 3 3 1 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 88 m 1H | 86 85 s 1H | 78 77 m 2H | 77 76 dt 1H J 14 152 | 64 63 d 1H J 150 | 43 43 q 2H J 63 | 15 15 s 8H | 14 13 t 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C | ir: 2 1 1 1 0 1 3 3 1 1 1 0 1 2 1 2 1 3 6 4 3 3 3 3 5 4 2 0 1 1 5 1 0 1 1 3 2 3 1 1 2 3 3 1 1 1 32 3 3 3 1 0 1 2 13 1 1 1 1 2 1 2 1 0 4 2 3 5 7 2 15 14 4 2 7 1 1 1 1 0 2 5 3 1 1 1 2 1 2 2 2 3 3 1 0 1 1 2 1 2 2 2 1 2 5 8 1 5 3 1 1 1 1 1 1 2 3 4 3 5 4 4 8 7 5 4 2 1 1 1 2 2 1 1 1 2 3 5 13 7 7 48 4 2 2 1 1 1 2 1 2 8 12 3 6 4 13 1 1 1 1 1 10 2 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 3 1 1 2 1 1 2 1 2 2 3 4 5 5 12 8 11 100 33 7 4 5 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 77 d 1H J 82 | 75 74 d 1H J 7 | 74 74 m 2H | 74 73 dd 1H J 66 80 | 69 68 dd 1H J 21 82 | 68 68 d 1H J 20 | 55 54 s 2H | 32 31 pd 1H J 7 69 | 26 25 s 2H | 25 24 s 3H | 14 14 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O | ir: 7 9 12 10 6 4 2 9 5 15 5 3 11 3 2 4 4 4 17 31 57 97 38 19 6 9 9 3 1 6 4 3 2 2 2 2 3 12 18 4 4 9 4 3 4 3 3 3 4 3 2 2 2 1 1 0 2 2 1 1 2 1 1 2 4 2 1 0 1 2 4 3 1 3 2 4 13 28 38 17 19 4 6 6 10 33 47 41 18 15 17 9 6 1 3 3 2 1 5 4 4 13 6 10 4 4 6 11 10 12 6 3 5 3 4 5 3 7 12 8 7 7 12 5 6 6 9 9 4 5 4 0 2 5 8 8 5 2 2 7 15 22 6 41 7 7 1 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 0 2 3 2 3 4 3 5 3 3 2 6 2 3 4 17 13 11 31 6 3 4 1 0 6 23 68 100 7 27 5 2 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 55 53 m 2H | 41 41 m 1H | 40 40 m 1H | 38 38 d 1H J 46 | 34 34 d 1H J 49 | 25 24 dt 1H J 91 149 | 24 22 m 6H | 22 21 m 3H | 21 20 m 1H | 19 18 m 2H | 18 17 m 4H | 16 15 ddd 2H J 73 83 158 | 15 14 m 1H | 14 12 m 8H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)Cc1cc2c(o1)CCN(C(=O)COc1ccc3ccccc3c1)C2 | ir: 4 2 5 4 6 13 8 4 5 12 16 27 12 4 2 1 2 4 1 1 5 9 2 2 2 3 2 7 13 8 5 3 8 2 2 3 3 0 3 15 33 81 35 18 5 5 2 0 1 4 3 8 8 22 17 3 4 4 18 50 7 13 4 5 22 7 11 10 14 5 8 6 21 16 11 6 2 7 7 1 1 2 5 29 10 1 3 5 7 21 5 4 23 28 4 8 7 16 18 18 12 2 1 5 15 8 9 12 9 5 3 3 4 3 5 7 3 2 5 4 4 10 8 6 11 8 10 18 2 4 7 4 3 5 6 10 5 4 7 18 6 5 4 3 5 4 6 10 45 25 4 1 10 8 6 13 8 23 8 4 2 0 1 1 1 1 1 1 3 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3 4 5 5 2 4 3 3 7 4 8 24 27 33 81 100 22 21 11 6 1 1 1 1 0 2 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 78 78 d 1H J 87 | 77 77 dq 1H J 8 84 | 76 76 m 1H | 75 74 dddd 2H J 15 71 81 253 | 72 71 m 1H | 71 70 dd 1H J 25 83 | 60 60 p 1H J 9 | 47 47 s 2H | 44 44 d 2H J 9 | 41 41 d 2H J 7 | 38 37 m 2H | 29 28 m 2H | 28 27 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Nc2ccc(F)c3c(S[C@H]4CCNC4)cc(-c4ccc[nH]4)c1c23 | ir: 3 1 1 1 1 1 1 5 17 15 16 8 0 2 2 2 1 3 3 3 2 1 1 1 1 3 3 2 3 2 2 1 2 5 10 4 2 16 100 40 24 22 10 4 8 2 5 5 2 0 2 4 3 2 27 7 3 1 3 8 6 4 2 9 4 5 7 13 14 6 6 4 4 1 2 2 7 0 2 6 4 1 3 4 1 1 19 1 1 1 2 2 1 0 1 1 1 1 2 2 8 4 2 2 2 3 12 29 9 5 6 6 10 25 11 6 2 3 5 3 3 4 6 3 5 4 4 4 2 1 1 1 1 1 1 1 1 1 5 3 9 8 4 3 2 5 12 19 8 24 6 1 2 2 1 2 6 13 7 3 19 15 5 0 1 2 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 4 2 2 4 8 9 11 24 11 8 40 11 5 5 2 2 1 1 1 1 1 1 1 2 2 2 4 4 3 7 15 18 19 42 27 8 4 6 4 6 1 2 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 96 95 d 1H J 64 | 79 78 s 1H | 78 77 dd 1H J 48 71 | 73 73 dd 1H J 71 101 | 71 71 dd 1H J 16 64 | 70 70 ddd 1H J 18 33 66 | 65 65 dd 1H J 32 63 | 33 32 m 1H | 31 30 m 2H | 30 29 m 2H | 22 21 p 1H J 25 | 21 21 m 1H | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccc(CI)cc1 | ir: 1 3 3 2 4 3 3 3 4 7 4 3 6 3 6 3 3 4 3 3 7 9 14 7 15 29 38 11 14 5 6 10 8 10 6 7 2 3 4 4 2 2 1 1 2 3 3 6 3 3 6 7 9 7 16 22 19 56 14 2 4 2 2 4 7 3 9 6 14 66 8 2 1 2 1 4 4 2 2 1 1 2 2 3 24 6 6 3 5 4 4 3 95 14 9 6 10 18 35 16 4 5 13 20 15 7 2 2 3 2 3 2 2 2 2 2 5 3 4 2 10 8 10 52 34 34 7 13 7 2 0 2 2 0 0 1 1 1 1 4 3 6 31 67 44 39 22 64 77 17 17 39 10 15 21 8 3 2 2 1 1 1 2 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 0 0 1 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 1 1 1 1 1 1 1 0 1 2 11 1 1 1 9 10 10 4 2 2 5 3 21 27 39 67 84 68 57 100 18 13 6 8 3 3 3 2 2 0 1 2 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 72 dq 2H J 9 83 | 71 70 m 2H | 45 45 d 2H J 9 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)NCc1cccc(F)c1 | ir: 4 4 6 5 9 9 14 6 6 6 2 4 3 7 10 4 11 4 4 5 11 13 9 7 8 21 6 15 10 14 10 10 11 9 7 9 4 8 11 18 26 23 11 16 8 8 25 35 56 28 10 5 11 7 9 8 12 2 6 3 6 4 3 5 6 10 33 79 19 24 9 4 10 4 8 3 7 6 8 9 5 4 5 4 3 2 3 3 8 6 8 5 5 3 3 4 3 4 25 40 5 5 2 7 6 5 7 74 0 4 6 3 4 14 35 11 5 5 4 4 6 8 7 13 10 7 11 61 18 6 4 3 3 3 4 4 2 4 3 22 22 9 9 12 16 13 10 43 27 21 10 14 9 31 36 27 15 27 11 9 8 5 3 3 3 2 5 7 2 1 2 3 2 1 2 3 2 2 2 4 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 3 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 4 3 2 3 3 3 2 3 5 5 12 13 26 29 100 51 17 7 7 5 4 4 4 3 3 3 2 2 3 3 2 3 4 4 5 5 8 33 12 22 12 13 5 5 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 85 84 t 1H J 56 | 83 82 d 1H J 112 | 82 81 dt 1H J 9 18 | 77 76 dp 1H J 14 112 | 74 73 m 1H | 73 72 m 1H | 71 70 m 2H | 46 45 m 4H | 37 37 t 2H J 54 | 34 34 s 2H | 28 27 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(NC2CCc3ccccc32)c(C)nc1Br | ir: 1 2 1 2 1 2 1 1 2 2 4 7 15 10 5 4 3 8 9 3 3 2 3 5 3 4 3 6 4 7 5 14 8 4 14 10 12 14 4 4 10 18 14 13 9 16 6 4 3 3 4 4 2 2 2 1 2 2 2 5 6 2 2 2 1 1 2 5 5 3 2 3 2 4 2 2 2 3 3 7 2 2 1 1 2 1 2 3 5 2 3 9 45 4 3 1 1 7 18 10 2 2 1 1 2 2 2 9 5 14 18 6 6 22 6 3 7 9 7 9 5 3 2 3 8 8 2 3 4 1 1 57 28 5 9 15 40 14 5 5 7 2 0 4 24 1 0 4 20 100 16 3 3 4 3 0 1 2 3 0 2 2 1 0 1 2 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 2 2 2 1 3 3 3 3 6 8 5 6 23 10 0 2 5 2 1 2 2 1 1 1 2 1 1 2 4 2 1 2 2 1 1 5 8 20 89 74 14 17 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 3H | 72 71 ddd 1H J 24 69 81 | 69 69 d 1H J 77 | 49 48 m 1H | 30 29 dddd 1H J 7 55 74 152 | 29 28 dddd 1H J 7 56 74 152 | 25 24 m 6H | 22 21 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5ccc(C)nc5)ccc43)nn2C2COC2)C1 | ir: 1 2 4 4 5 4 2 3 2 3 4 3 4 2 2 2 3 2 8 4 2 5 9 16 7 6 3 17 8 2 1 3 6 1 13 2 3 2 3 2 1 0 1 1 3 1 1 1 1 3 5 8 30 12 4 5 3 8 2 1 3 2 2 1 2 6 7 4 14 25 14 4 1 4 11 3 2 4 3 1 1 9 1 1 1 1 4 10 9 2 9 1 3 2 8 3 1 1 1 1 4 2 3 3 1 2 4 5 4 11 8 4 2 2 2 5 4 9 9 4 5 4 5 10 9 7 9 9 3 2 2 1 1 2 13 8 13 4 2 3 2 3 6 3 4 10 15 8 12 100 6 3 17 3 18 1 1 2 3 71 1 0 1 1 1 1 1 1 0 1 0 0 0 1 0 1 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 1 1 0 1 2 1 1 1 1 2 5 4 4 3 3 3 8 8 14 12 18 24 15 21 10 3 3 3 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 d 1H J 19 | 77 76 dd 1H J 19 80 | 75 75 dd 1H J 21 78 | 74 73 dt 1H J 9 21 | 73 72 d 1H J 78 | 72 72 m 1H | 47 47 p 1H J 19 | 46 46 s 2H | 41 40 dd 2H J 20 108 | 39 39 m 2H | 38 37 m 4H | 29 28 m 4H | 27 26 d 3H J 7 | 21 20 m 2H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ON=C1CCc2sccc21 | ir: 2 3 3 4 17 15 13 7 5 3 3 4 2 2 2 2 2 2 2 2 1 2 3 6 3 2 2 2 3 2 1 2 2 1 2 1 1 1 1 1 1 2 2 1 2 8 6 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 2 5 2 1 1 2 1 2 2 2 2 1 2 3 2 2 2 2 1 1 6 9 1 11 17 1 2 2 1 3 2 2 1 1 2 2 1 2 3 10 1 1 2 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 3 1 2 2 5 2 1 2 1 1 2 12 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 4 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 2 2 2 3 2 2 7 6 7 2 2 5 1 100 31 0 2 2 1 1 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 90 s 1H | 72 71 d 1H J 59 | 68 67 d 1H J 57 | 30 29 tdd 4H J 9 43 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2nc(O)n[n+]([O-])c2cc1C | ir: 5 7 7 16 19 13 24 14 5 3 3 3 2 3 3 4 2 5 3 10 15 31 20 8 8 4 4 10 21 75 6 5 3 2 3 3 2 2 5 3 3 4 19 51 14 4 3 2 5 10 5 2 3 4 3 3 4 4 4 2 5 10 6 3 6 11 7 5 9 4 23 19 9 11 27 42 9 4 3 3 13 6 3 2 3 3 2 2 3 3 3 3 3 3 4 17 7 3 2 2 3 2 2 5 4 2 2 2 3 2 2 2 3 3 2 3 3 4 17 5 7 6 37 4 4 3 2 4 5 7 6 4 3 2 2 3 8 3 2 19 9 4 4 22 5 12 3 3 4 2 2 3 3 3 4 16 6 23 4 3 2 2 2 4 4 1 9 1 2 3 2 2 2 2 2 2 2 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 4 3 4 3 3 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 3 2 3 3 3 2 3 3 3 3 4 4 3 6 5 6 11 10 15 5 3 1 4 5 2 0 14 100 35 5 2 1 3 3 2 2 2 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 38 38 s 1H | 35 35 s 1H | 30 30 s 1H | 10 10 s 3H | 9 9 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)/C=C(\N)C(OC)OC | ir: 9 4 3 8 4 3 3 12 12 20 17 11 5 5 5 4 3 4 3 2 4 5 4 2 2 4 6 4 8 16 11 12 4 7 5 3 3 3 3 1 2 4 3 3 1 3 3 3 2 3 4 5 2 1 2 2 2 2 2 2 3 4 2 1 2 2 6 7 7 8 4 3 3 8 5 6 26 10 14 9 11 13 10 4 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 4 10 1 2 3 1 2 5 5 12 6 2 2 2 3 9 4 2 2 2 1 1 1 1 1 1 2 2 6 7 6 2 1 2 2 2 2 2 4 5 4 11 56 78 75 9 9 4 4 10 6 23 3 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 2 2 3 2 2 4 6 14 6 3 2 1 2 1 1 1 1 1 1 1 3 2 1 2 2 3 10 17 5 2 1 2 2 0 1 3 3 0 4 100 99 11 3 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 s 2H | 47 47 d 1H J 11 | 45 45 dq 1H J 14 29 | 37 36 s 3H | 33 33 d 7H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(CC1OCCO1)OC | ir: 1 2 3 1 4 12 20 15 5 2 3 2 2 2 4 36 16 9 55 56 1 2 3 2 1 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 0 1 2 2 0 6 4 5 4 7 4 2 1 1 6 3 18 24 50 69 7 4 6 9 60 81 11 10 10 23 22 12 15 100 62 82 52 12 9 24 20 5 2 9 7 7 6 2 1 1 1 2 2 2 1 1 2 2 3 5 16 2 4 3 6 14 7 2 1 5 3 5 6 3 3 5 6 15 29 7 7 6 9 1 6 8 19 35 33 7 6 3 3 1 2 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 1 3 3 3 16 15 10 4 5 3 5 5 4 6 37 56 8 3 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 51 50 t 1H J 47 | 45 44 tp 1H J 15 67 | 40 39 m 2H | 38 37 m 2H | 34 34 d 6H J 15 | 21 20 dd 2H J 46 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c(OCc2ccc(C(=O)OC)cc2)ccc(C(C)=O)c1O | ir: 0 7 3 7 7 5 5 5 7 5 4 10 7 8 16 15 6 10 9 5 3 4 4 5 5 4 5 7 15 20 25 25 8 17 22 49 24 20 6 5 6 10 21 38 16 23 9 11 4 7 5 7 6 14 29 11 10 11 10 5 4 5 4 3 4 5 7 3 5 19 25 4 5 4 5 11 5 4 9 11 37 9 4 3 3 3 2 5 9 6 11 41 47 10 15 3 14 5 3 5 6 5 2 3 9 10 22 30 24 10 14 7 5 7 4 15 19 12 8 11 5 6 4 6 23 20 4 7 8 4 4 4 3 5 6 6 4 3 3 3 6 21 42 46 12 17 8 7 9 14 5 17 5 7 5 24 9 3 3 2 3 27 7 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 3 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 4 2 2 3 3 6 5 5 4 3 5 7 8 11 24 21 40 51 32 19 74 100 14 4 4 5 3 4 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 79 79 m 2H | 77 76 d 1H J 82 | 75 74 dq 2H J 9 79 | 66 66 d 1H J 82 | 51 51 d 2H J 9 | 39 39 s 3H | 29 28 t 2H J 64 | 26 26 s 3H | 17 16 qt 2H J 64 74 | 11 10 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2c[nH]c(C3CN(Cc4ccccc4)CCO3)n2)cc1 | ir: 1 1 1 1 2 2 1 1 1 1 1 4 1 2 2 1 1 1 1 0 1 1 1 5 1 1 1 0 1 11 3 1 3 10 1 1 1 0 1 2 9 7 2 1 1 0 4 1 4 3 7 5 3 7 15 15 10 11 3 1 3 1 2 1 3 6 5 4 8 33 2 2 4 3 2 2 6 3 8 6 8 13 6 1 3 3 3 11 13 27 10 3 1 7 57 29 3 12 6 8 16 8 1 1 1 1 1 1 1 2 4 4 6 16 3 9 4 13 3 2 3 4 5 3 3 9 7 8 9 8 3 3 4 3 5 36 7 2 1 0 1 2 8 24 2 1 7 1 2 3 3 27 16 6 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 3 3 2 4 8 7 8 5 6 4 2 12 5 8 47 30 33 100 29 31 7 3 2 2 2 1 2 7 48 33 10 2 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 2H | 73 72 m 6H | 69 69 m 2H | 67 66 d 1H J 57 | 53 53 t 1H J 22 | 41 40 ddd 1H J 33 59 104 | 40 39 ddd 1H J 33 59 104 | 38 38 s 2H | 37 36 m 2H | 35 35 dd 1H J 22 130 | 34 33 dd 1H J 22 128 | 28 27 ddd 1H J 33 59 126 | 27 27 ddd 1H J 31 58 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NC3CCS(=O)(=O)C3)ccc21 | ir: 2 2 5 13 4 5 4 3 5 10 7 2 1 5 4 7 8 13 11 27 20 18 32 8 22 32 45 7 19 9 15 10 16 7 4 6 3 2 16 11 29 91 42 3 4 16 6 29 6 4 9 13 7 9 12 25 16 6 2 1 1 15 4 0 1 3 2 22 9 2 2 3 4 1 1 1 1 1 1 3 2 15 7 17 3 4 1 4 5 17 36 5 2 2 3 2 14 15 18 34 59 54 39 12 5 4 4 15 8 9 10 7 3 7 5 10 7 3 3 7 8 6 5 7 7 12 7 5 2 2 1 5 2 0 0 1 2 0 1 5 80 4 3 8 10 17 6 33 6 3 15 6 5 8 100 7 21 3 2 4 4 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 1 1 1 0 1 1 1 1 1 2 7 9 5 4 2 3 4 3 3 3 60 12 7 42 13 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 16 16 22 60 46 6 3 2 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 78 78 d 1H J 22 | 78 77 dd 1H J 22 84 | 76 75 d 1H J 68 | 73 73 m 2H | 66 66 s 1H | 43 42 m 1H | 38 37 s 2H | 33 32 m 2H | 32 31 ddd 1H J 70 88 148 | 31 30 m 1H | 25 23 m 1H | 22 21 dddd 1H J 60 70 88 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCC(F)CBr | ir: 5 3 7 4 3 3 2 2 3 3 0 2 4 3 4 3 3 1 1 2 2 1 1 2 3 1 2 2 2 2 2 2 4 9 16 37 38 10 16 20 28 24 9 14 14 8 14 4 9 3 2 4 2 0 3 6 5 12 7 9 6 3 6 4 8 6 12 9 4 5 7 11 20 32 20 6 6 5 3 3 1 1 2 2 1 1 4 3 3 5 6 4 4 7 8 8 4 16 49 22 81 31 15 10 6 13 17 75 66 53 23 26 24 34 45 31 12 40 62 36 17 38 9 23 20 23 47 17 19 27 16 8 10 10 5 2 2 3 3 1 1 4 3 1 1 3 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 1 1 1 3 2 1 2 2 2 0 2 2 2 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 1 2 1 1 2 2 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 3 2 1 2 2 2 2 2 3 2 2 3 2 1 2 2 5 2 3 4 11 9 16 9 20 15 33 56 54 22 17 25 26 21 42 59 100 69 11 6 4 2 3 4 3 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 49 48 tt 1H J 35 55 | 48 47 tt 1H J 35 55 | 36 35 ddd 1H J 35 122 157 | 34 33 ddd 1H J 35 122 157 | 19 18 ddtd 1H J 55 81 154 165 | 17 15 ddtd 1H J 56 82 154 167 | 15 14 m 1H | 14 13 m 6H | 13 12 m 1H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C2CC2)[nH]c(=O)c1CNC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C | ir: 7 4 10 5 5 4 0 3 3 5 7 1 2 2 5 3 3 4 3 4 2 3 5 9 1 5 10 3 7 5 8 4 2 4 11 12 17 67 48 18 44 35 9 10 12 33 22 38 45 64 83 29 26 10 36 11 5 12 5 12 3 8 2 3 1 4 12 26 9 6 4 3 3 4 12 22 8 4 3 2 3 2 3 3 12 16 18 6 2 5 5 3 2 2 15 4 5 10 13 25 15 27 11 8 7 7 5 12 5 9 1 2 2 1 3 3 9 10 8 8 10 10 7 12 14 7 12 15 7 15 13 11 6 4 7 19 14 4 4 3 5 14 7 100 39 59 61 67 29 33 16 13 14 4 3 2 4 16 58 13 30 14 11 54 17 5 2 1 1 2 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 2 6 3 2 3 2 3 2 3 3 1 5 16 9 12 33 21 13 70 26 31 12 18 4 3 2 2 3 2 3 2 2 3 4 4 3 9 5 3 5 14 28 29 67 26 29 8 6 10 2 2 2 2 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 89 89 s 1H | 84 84 s 1H | 83 82 t 1H J 57 | 77 77 d 1H J 8 | 66 65 dq 1H J 11 20 | 49 48 hept 1H J 50 | 44 43 d 2H J 57 | 28 27 pd 1H J 17 58 | 22 21 m 1H | 21 21 d 3H J 9 | 15 15 d 6H J 49 | 13 12 m 2H | 10 10 m 2H | 8 7 m 2H | 6 5 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN1CC(CC)OC(c2cccc(O)c2)C1 | ir: 0 1 1 1 1 1 0 1 0 1 0 2 1 1 1 2 0 0 0 1 1 1 2 1 1 0 0 1 4 1 2 3 1 0 0 0 0 0 0 1 1 0 1 1 2 2 8 9 2 1 1 1 1 1 0 1 3 1 1 2 1 1 0 1 1 1 4 3 3 2 2 1 1 1 1 1 1 2 1 1 4 4 12 23 9 2 1 1 1 5 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 2 1 1 0 1 1 1 1 2 1 1 4 1 1 0 1 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 5 1 1 4 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 1 0 0 0 1 2 1 1 1 1 1 1 1 0 1 1 1 1 4 3 2 3 25 2 2 1 0 0 3 7 100 8 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 s 1H | 72 72 t 1H J 78 | 72 71 m 1H | 72 72 s 0H | 68 68 td 1H J 7 22 | 68 67 ddd 1H J 14 21 79 | 51 50 m 1H | 39 38 m 1H | 33 32 dd 1H J 36 122 | 31 30 dd 1H J 36 122 | 29 28 dd 1H J 40 117 | 26 26 dd 1H J 38 117 | 26 25 m 2H | 17 16 m 1H | 15 14 m 2H | 15 14 m 1H | 10 9 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(c2c(C=O)c3ccccc3n2-c2ccc(I)cc2)CC1 | ir: 8 8 11 15 29 23 5 10 8 9 22 14 15 6 8 6 15 7 3 5 3 5 4 3 10 3 3 4 4 3 4 4 4 3 3 4 4 6 5 4 5 4 28 25 12 8 9 17 6 4 5 5 9 7 21 23 21 12 11 6 5 17 6 5 4 6 4 5 10 18 5 10 5 6 4 7 7 10 5 3 4 4 4 10 16 14 4 7 17 9 6 5 4 5 12 8 13 9 8 7 11 6 4 5 18 7 22 10 3 3 4 8 12 13 11 8 3 10 11 35 21 29 12 10 7 8 9 17 8 15 17 12 5 6 6 17 26 10 14 21 4 6 6 4 5 3 51 8 7 21 46 100 7 5 4 13 5 2 5 21 8 70 12 0 3 6 4 1 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 5 8 5 4 6 5 5 7 5 4 6 4 7 19 14 43 41 89 45 9 19 14 6 5 5 5 3 2 4 4 3 2 3 4 3 3 4 3 3 2 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2; 1HNMR: 83 83 dd 1H J 14 72 | 77 77 m 2H | 76 76 dd 1H J 15 63 | 74 73 ddd 1H J 13 62 73 | 73 72 m 3H | 37 37 m 5H | 36 36 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(Oc3ccc(N)c(Cl)c3)ccn2)CC1 | ir: 32 45 72 40 17 35 38 11 26 25 15 59 13 19 17 10 3 12 7 8 10 6 5 8 6 4 11 9 13 6 7 7 11 21 26 46 29 21 50 28 10 33 17 28 13 16 7 12 9 5 4 9 5 17 40 34 14 10 8 5 8 15 13 12 12 15 33 25 38 10 10 4 10 18 20 4 12 15 4 2 4 4 4 2 4 12 5 5 10 26 12 10 7 21 4 6 4 4 8 36 6 4 8 5 5 4 5 7 23 12 5 17 11 14 17 15 18 12 10 14 6 15 4 9 7 5 5 14 11 8 21 9 7 5 12 18 18 6 3 3 4 3 4 6 8 31 23 7 18 35 98 100 22 33 44 59 84 34 8 2 20 96 60 25 10 3 3 4 2 0 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 2 2 2 1 2 3 2 1 1 2 2 1 3 3 4 4 4 4 5 5 9 3 7 9 6 13 10 15 36 18 23 58 71 47 6 1 4 4 2 0 3 3 1 0 2 4 1 0 6 43 62 11 5 5 20 14 66 16 8 7 23 63 40 16 5 4 3 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 2 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 93 s 1H | 82 82 d 1H J 50 | 70 70 d 1H J 22 | 69 69 d 1H J 83 | 69 69 d 1H J 22 | 69 68 m 2H | 43 43 s 2H | 38 37 ddd 2H J 62 89 124 | 36 35 ddd 2H J 60 88 124 | 27 26 p 1H J 53 | 22 21 dddd 2H J 53 61 88 135 | 19 18 dddd 2H J 53 60 88 134 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1coc2c(OC3CCCC3)c(OC)ccc12 | ir: 3 3 4 6 5 10 17 5 6 4 4 8 47 49 54 18 56 23 11 10 8 2 2 2 3 7 2 2 3 4 3 2 1 1 4 6 2 1 1 2 2 4 4 4 1 3 4 4 2 2 2 6 6 38 100 55 14 32 26 10 9 10 42 16 5 3 3 8 7 9 12 2 4 5 5 6 5 3 1 2 4 4 1 2 2 10 48 3 1 3 5 3 1 1 1 1 1 4 17 15 5 7 10 7 3 3 4 9 9 9 11 11 24 9 5 5 2 6 11 19 71 91 72 62 26 6 3 6 7 4 2 2 18 2 1 1 1 0 0 1 2 4 2 18 4 4 7 34 31 4 2 3 4 20 24 3 7 2 1 2 8 11 6 2 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 0 0 1 1 1 1 1 2 2 2 1 3 4 6 7 5 5 11 3 3 8 20 33 28 45 52 89 14 36 48 19 7 2 1 4 3 2 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 s 1H | 76 75 d 1H J 86 | 69 69 d 1H J 86 | 48 47 p 1H J 37 | 39 38 d 6H J 22 | 20 19 m 2H | 19 18 m 2H | 18 17 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)O)cc3C)nc2)cc1 | ir: 2 2 2 2 6 2 2 3 3 2 5 7 12 11 2 3 3 4 9 3 3 9 65 39 6 4 8 4 2 2 1 1 1 2 8 7 2 2 1 1 1 2 1 1 1 1 1 1 2 2 4 1 11 3 22 6 5 5 2 3 3 5 8 3 4 3 2 1 6 17 14 2 2 2 1 1 3 5 15 6 8 5 3 2 3 2 3 8 4 4 4 2 1 1 8 5 2 1 2 1 2 3 2 1 2 1 9 5 2 1 2 1 1 1 3 1 2 2 2 1 3 3 1 4 6 5 5 3 5 3 1 2 3 2 4 5 16 3 3 27 7 2 4 0 2 100 4 13 30 9 4 2 3 5 1 2 2 0 1 2 1 6 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 4 7 5 16 21 77 32 4 6 2 2 1 3 1 8 7 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 80 79 d 1H J 19 | 76 75 d 1H J 165 | 73 73 dq 2H J 9 83 | 73 72 s 2H | 71 70 dd 1H J 20 86 | 70 69 m 2H | 68 67 d 1H J 86 | 65 65 d 1H J 165 | 52 52 d 2H J 9 | 38 38 s 3H | 22 21 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)c1cc(N2CCCC2=O)cc(N(c2ccccc2)S(C)(=O)=O)c1 | ir: 14 15 15 7 6 27 17 14 25 25 22 13 8 8 11 5 5 10 8 11 16 22 45 41 11 11 11 7 8 14 34 9 22 22 17 4 20 21 14 24 15 38 36 8 9 12 9 2 5 10 6 0 6 10 10 8 12 27 17 6 10 17 6 7 13 22 10 12 22 32 39 100 12 14 22 30 51 29 9 6 9 13 32 26 10 17 19 42 17 8 5 6 8 7 3 6 9 12 6 12 9 7 4 12 58 61 19 13 8 9 5 38 26 13 14 18 16 32 28 21 20 34 13 13 16 10 5 10 10 13 13 19 38 35 6 18 21 5 4 7 7 4 4 15 43 29 56 24 40 41 5 10 14 23 21 10 8 1 4 9 8 3 12 33 25 4 6 9 5 1 5 8 5 1 5 8 4 1 5 8 4 2 6 7 4 2 5 7 3 2 6 7 3 2 6 6 3 2 6 6 3 3 6 6 3 3 7 6 2 4 7 6 2 4 7 5 2 4 7 5 1 4 8 5 1 4 8 5 1 5 8 4 1 5 7 4 1 5 7 4 2 5 7 4 2 5 7 3 2 6 7 3 3 6 6 3 3 7 6 3 3 7 6 3 4 7 7 3 4 19 15 5 7 8 8 5 7 11 8 7 10 21 27 51 46 16 46 74 64 38 13 9 6 8 6 3 5 7 4 2 5 7 4 3 5 6 3 2 6 6 4 3 6 6 3 3 6 6 3 3 6 5 3 3 6 5 2 4 6 5 2 4 7 5 2 4 7 5 2 4 7 4 2 4 7 4 2 5 7 4 2 5 6 4 2 5 6 4 2 5 6 3 3 5 6 3 3 5 6 3 3 6 6 3 3 6 5 3 3 6 5 3 4 6 5 3 4 6 5 2 4 6 5 2 4 7 4 2 4 7; 1HNMR: 79 78 t 1H J 22 | 76 76 t 1H J 22 | 74 73 m 2H | 72 71 m 3H | 71 70 tt 1H J 13 77 | 39 38 m 2H | 28 28 s 3H | 26 26 t 2H J 54 | 21 20 tdd 2H J 33 42 52 | 16 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1ccc(CN2CCNCC2)cc1 | ir: 2 1 2 1 1 1 1 1 0 2 3 1 1 1 3 1 1 6 2 1 0 1 1 1 1 2 1 1 1 5 1 0 0 1 1 0 0 1 1 0 1 2 2 1 1 2 1 1 2 5 3 1 3 21 20 54 11 18 5 1 2 2 1 0 5 5 24 3 2 2 5 1 8 1 1 1 1 1 1 6 18 4 1 1 2 4 7 4 1 3 2 1 2 2 1 2 3 3 18 13 33 3 0 1 1 2 1 1 5 11 42 5 100 12 1 8 12 13 1 2 4 2 2 2 7 5 15 3 3 35 3 1 1 1 1 2 1 1 0 1 1 0 0 1 1 0 1 1 5 13 1 2 1 4 1 1 1 0 0 1 1 0 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 2 1 1 1 1 0 1 1 3 5 11 5 11 26 20 3 2 3 4 2 1 0 1 2 1 0 1 1 3 3 2 2 4 3 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 76 76 dq 2H J 14 76 | 74 74 dt 2H J 9 74 | 37 37 d 2H J 10 | 28 27 m 8H | 27 26 p 1H J 31 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1c(O)c2ccccc2oc1=O | ir: 9 4 6 7 7 9 4 6 8 9 3 6 8 5 3 5 6 3 5 6 9 6 8 28 49 25 22 23 40 33 31 41 14 15 12 5 9 3 2 6 7 10 28 62 53 36 10 17 16 2 5 5 4 3 3 15 8 1 3 7 7 2 4 8 3 1 3 7 3 2 5 14 5 2 11 6 3 2 3 4 2 2 4 4 3 3 7 11 16 6 7 6 4 11 15 20 10 15 21 24 100 62 32 39 18 10 15 5 4 3 6 7 4 8 8 5 11 5 7 11 20 12 10 5 3 11 18 7 10 10 21 10 8 5 9 18 23 26 9 5 4 3 5 45 48 43 12 1 6 22 10 2 3 8 12 37 34 6 3 0 3 15 12 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 3 3 2 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 3 6 4 3 4 6 6 2 4 7 4 2 6 18 25 21 30 29 26 27 20 49 31 13 10 7 5 4 4 3 2 2 2 3 2 2 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 79 78 m 1H | 76 75 td 1H J 15 80 | 73 72 m 2H | 42 41 q 2H J 66 | 29 29 td 2H J 8 84 | 28 27 td 2H J 8 85 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc2c(c1)oc(=O)n2-c1nc(-c2ccc(Cl)s2)nc2c1CCC2 | ir: 0 0 0 1 0 0 0 1 4 1 1 2 4 2 1 2 1 1 1 2 3 6 88 7 2 1 1 1 1 2 1 1 2 2 5 4 4 3 1 5 6 1 1 3 2 1 0 1 0 0 0 0 0 0 1 2 3 1 1 1 1 0 1 1 1 0 0 1 2 1 1 1 1 1 1 1 1 4 13 2 4 1 1 1 2 1 0 1 3 1 0 2 0 0 1 2 0 0 0 1 1 1 1 1 2 0 0 0 1 3 2 3 5 1 1 1 3 1 1 0 1 0 0 0 1 5 8 2 2 1 0 0 3 1 1 1 1 1 1 1 1 1 3 10 2 6 0 1 2 19 10 7 7 6 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 1 0 0 1 1 4 2 9 3 1 1 1 0 0 1 1 4 100 10 2 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 d 1H J 20 | 79 79 dd 1H J 20 77 | 77 77 d 1H J 78 | 76 75 d 1H J 77 | 71 70 d 1H J 77 | 30 29 dd 2H J 54 66 | 28 26 m 2H | 24 23 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1n[nH]c(C)c1CCCNc1cc(-c2ccnc(N)n2)cc(F)c1C#N | ir: 5 4 3 4 5 5 5 7 8 5 6 12 4 3 8 6 3 6 11 4 5 5 5 8 3 4 6 3 8 2 3 4 4 3 3 12 21 12 17 2 4 7 4 4 13 12 9 5 5 34 5 3 3 5 3 2 3 4 2 2 4 3 3 2 4 5 4 3 10 7 4 8 4 5 2 2 3 3 2 4 3 3 2 3 2 4 4 2 2 2 2 2 3 2 2 3 5 4 2 2 2 2 2 2 3 3 6 13 4 3 3 3 3 3 3 4 4 4 4 4 5 6 3 4 3 4 2 3 3 3 4 6 6 6 5 7 4 4 4 6 5 15 8 8 6 24 13 14 17 24 30 62 7 5 16 50 8 4 8 10 4 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 0 22 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 4 4 6 5 9 9 7 4 2 3 3 2 2 2 2 2 3 3 2 3 6 4 12 15 6 7 9 6 10 9 8 12 11 5 8 100 3 5 3 2 2 2 3 2 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 84 83 d 1H J 46 | 76 76 dd 1H J 22 121 | 73 72 d 1H J 46 | 70 70 d 1H J 22 | 65 65 s 2H | 57 57 t 1H J 38 | 34 33 m 5H | 22 22 s 3H | 22 22 s 3H | 21 20 tt 2H J 54 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | ir: 9 5 4 15 4 5 7 11 7 11 2 12 19 30 23 13 6 9 14 5 10 7 6 4 3 6 1 3 3 2 2 2 1 2 2 2 2 2 2 1 2 1 2 2 2 5 2 3 2 5 2 2 2 3 2 4 4 3 2 3 8 2 4 7 6 5 15 3 9 11 13 13 15 9 8 8 15 14 5 10 5 6 9 5 5 5 6 18 22 57 25 25 19 15 7 9 11 4 1 5 6 2 4 4 5 5 2 2 3 3 2 4 2 2 2 1 1 1 4 2 2 2 17 7 6 3 10 4 2 3 4 13 28 12 9 9 2 3 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 3 2 1 1 2 2 2 3 4 3 3 3 2 2 3 8 36 52 34 42 100 46 28 7 7 6 7 16 6 3 2 3 4 2 21 15 2 1 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 55 54 d 1H J 56 | 51 50 dt 1H J 37 75 | 45 45 d 1H J 61 | 44 43 d 1H J 66 | 41 39 m 3H | 39 38 m 2H | 38 37 t 1H J 45 | 38 37 m 1H | 37 36 m 1H | 35 34 m 1H | 28 28 tt 2H J 49 64 | 17 15 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(/C(=C\C2CCCC2)C(=O)O)cn1 | ir: 0 1 1 7 2 1 1 1 1 1 10 2 1 2 1 1 2 4 4 2 1 11 100 32 3 2 5 0 2 8 2 2 2 2 3 3 31 2 1 1 1 2 1 0 4 1 1 1 1 1 1 2 3 15 4 2 2 2 2 2 1 1 1 1 3 2 3 2 2 11 2 0 1 2 1 1 4 12 22 4 1 1 1 2 2 1 1 2 9 4 1 1 1 1 1 1 9 2 1 1 1 1 0 1 6 2 2 3 6 6 7 2 3 1 1 2 3 4 8 4 3 2 4 2 1 1 1 2 2 2 2 3 9 21 3 1 1 1 0 1 1 0 2 8 12 11 2 5 44 2 1 1 1 1 1 1 1 1 1 9 2 1 2 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 4 12 4 9 11 4 3 2 1 1 1 1 0 5 5 6 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 84 83 d 1H J 19 | 75 75 dd 1H J 19 72 | 72 71 d 1H J 71 | 67 67 dq 1H J 9 73 | 25 25 s 3H | 24 23 dp 1H J 47 73 | 18 16 m 3H | 16 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(C)(NC(=O)c1ncc(C2OCCO2)cc1C(=O)O)C(N)=O | ir: 1 1 0 2 2 5 4 7 13 7 4 4 6 10 10 38 15 18 14 13 7 16 14 7 5 3 2 3 6 4 3 2 2 3 12 33 3 4 5 6 2 44 64 8 6 8 10 11 6 3 2 0 1 1 1 2 2 4 4 3 5 2 3 2 1 4 3 5 5 1 3 2 2 12 12 17 19 15 14 7 8 9 13 8 7 5 1 1 2 2 1 1 3 3 4 6 3 2 2 1 0 1 0 1 1 1 3 3 2 3 3 1 2 1 3 4 5 3 6 8 1 4 1 2 2 3 6 16 21 13 3 2 5 2 1 2 2 10 7 6 10 8 10 39 7 13 18 7 4 19 4 3 2 2 2 1 8 68 100 8 4 1 2 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 0 1 2 1 2 2 2 2 2 5 6 2 2 4 2 1 1 0 0 1 2 3 31 4 1 1 0 1 1 2 12 2 0 2 3 13 36 30 8 3 3 4 35 47 13 7 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 dd 1H J 7 16 | 86 86 m 1H | 81 81 s 1H | 68 68 s 2H | 61 61 d 1H J 9 | 40 40 m 2H | 39 38 m 2H | 23 22 dtq 1H J 15 74 148 | 15 15 d 3H J 14 | 10 9 dd 6H J 75 97 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2c(c1)SCCc1c-2n(CCCCCN2CCCCC2)c2ccccc12 | ir: 4 3 3 8 4 8 4 3 13 5 10 8 3 3 3 3 3 2 2 2 2 2 2 3 4 3 8 4 3 2 2 7 2 3 2 3 3 5 11 3 4 19 80 71 14 5 3 6 6 0 4 2 14 2 4 4 6 5 3 3 2 2 5 4 3 2 4 4 5 28 9 12 3 2 4 6 7 2 4 3 10 15 7 9 31 7 4 5 4 2 3 5 2 3 3 7 2 2 6 19 6 8 5 4 3 4 7 12 11 11 12 7 5 10 14 6 5 4 6 6 5 5 4 5 5 4 6 5 3 5 9 4 8 12 6 10 17 10 21 4 2 5 6 9 8 11 22 5 15 38 3 14 4 3 3 2 2 3 2 7 4 6 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 2 2 2 3 2 2 3 3 4 10 12 8 4 5 3 4 8 6 16 35 12 52 100 48 14 46 16 5 2 3 4 2 2 3 3 2 1 2 4 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 78 77 dd 1H J 14 71 | 76 76 dd 1H J 18 60 | 74 73 m 4H | 73 73 dd 1H J 24 62 | 72 72 td 1H J 14 69 | 42 41 t 2H J 58 | 33 32 m 2H | 32 31 dd 2H J 57 64 | 25 24 m 6H | 19 18 p 2H J 58 | 16 15 m 6H | 15 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccc(Cl)c1)c1ccc(NCc2ccccc2)nc1 | ir: 1 2 2 3 3 2 3 3 4 4 3 3 2 2 4 6 4 2 5 3 2 6 4 2 3 4 3 2 2 4 2 4 4 5 5 4 1 3 3 7 17 55 4 7 4 9 5 6 7 4 2 1 2 6 4 2 2 3 1 0 1 2 1 0 2 4 3 2 4 3 5 1 1 2 1 2 2 2 2 1 2 2 1 1 2 1 1 2 10 4 2 2 3 2 2 7 2 3 2 2 2 1 1 2 6 3 1 1 2 1 0 1 3 2 1 2 2 2 2 3 4 2 1 3 2 2 2 2 2 1 2 5 2 2 1 4 2 2 2 3 2 16 100 16 3 11 10 10 4 1 3 4 5 2 8 9 3 2 1 1 2 5 69 10 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 4 13 37 16 8 4 3 1 3 1 1 1 2 1 1 1 2 1 1 1 2 1 1 3 4 10 15 23 13 9 4 4 2 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 96 95 s 1H | 87 87 d 1H J 18 | 81 80 dd 1H J 20 81 | 79 78 t 1H J 21 | 76 75 ddd 1H J 13 22 81 | 74 72 m 7H | 72 71 ddd 1H J 12 22 77 | 70 70 d 1H J 81 | 58 58 t 1H J 54 | 46 45 dt 2H J 8 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N=C(N)c1cccc(NC(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2)c1 | ir: 3 2 6 3 3 3 4 3 2 6 7 9 8 7 6 4 11 4 7 3 2 5 6 5 11 7 3 10 4 11 8 9 6 8 4 5 5 12 8 2 6 5 3 3 4 0 3 7 7 2 1 0 2 4 6 18 4 4 4 2 2 1 1 1 1 3 3 7 3 3 2 2 1 4 1 1 1 1 2 2 1 1 1 1 1 2 1 1 3 3 5 1 1 1 1 1 1 4 5 2 3 2 0 5 16 8 2 1 0 1 1 1 2 1 2 1 1 3 1 1 1 1 1 1 3 2 1 1 2 1 1 1 1 1 3 2 14 6 6 8 12 18 8 6 5 10 13 7 11 21 10 8 10 13 5 1 1 2 0 1 1 1 1 2 2 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 11 15 8 3 5 1 2 1 1 1 0 2 1 3 3 4 29 100 31 15 16 3 4 3 14 38 34 14 5 4 4 31 29 6 2 1 0 0 1 1 1 0 0 0 1 1 1 0 0 0 1 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 98 s 1H | 76 76 m 2H | 75 75 ddt 3H J 10 20 72 | 74 73 m 3H | 73 72 dd 1H J 73 83 | 70 69 m 3H | 68 68 ddd 1H J 12 22 82 | 68 67 s 1H | 62 62 d 1H J 79 | 55 55 m 1H | 53 53 s 2H | 39 38 m 4H | 32 32 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCn1cncc1CO | ir: 4 5 2 1 1 1 1 2 2 2 2 4 3 2 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 0 5 7 9 4 7 7 4 6 4 13 16 17 9 4 2 7 7 6 5 3 4 1 2 3 3 3 1 0 3 5 3 3 5 2 4 3 3 2 3 3 3 1 2 2 5 4 2 2 9 18 10 19 12 14 11 5 3 5 3 3 3 2 2 3 2 2 6 5 2 1 2 2 4 7 20 19 15 8 8 4 4 5 9 10 12 38 18 15 9 4 3 3 2 3 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 7 18 13 8 3 5 3 1 7 15 34 20 6 3 32 100 23 2 1 2 2 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 dt 1H J 7 16 | 69 68 m 1H | 47 47 dd 2H J 9 60 | 40 39 td 2H J 9 68 | 38 37 t 1H J 59 | 19 18 tt 2H J 57 68 | 14 12 m 7H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Nc1c(-c2ccc(Cl)cc2)nc2sc3ccccc3n12 | ir: 2 2 3 8 10 3 5 5 2 5 3 2 1 2 2 2 2 2 3 2 2 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 3 2 10 91 100 3 3 2 1 2 3 17 21 2 8 6 5 5 4 1 0 2 3 2 1 1 2 1 1 3 6 2 0 2 3 1 1 2 2 1 1 2 2 1 1 7 7 4 4 4 2 1 1 2 2 5 1 2 2 3 1 3 1 0 1 2 1 0 1 2 1 0 1 2 4 1 1 3 1 0 1 3 1 1 2 2 1 5 8 4 3 2 1 6 19 3 3 8 5 1 11 2 1 1 2 2 1 1 1 65 16 2 3 3 1 1 2 4 3 1 3 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 2 4 4 50 27 38 4 4 2 2 3 2 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 81 80 dd 1H J 15 62 | 80 79 dd 1H J 16 60 | 77 77 m 2H | 75 75 m 1H | 75 74 d 1H J 14 | 74 74 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCn1c2nc(-n3cnnc3)[nH]c2c(=O)n2c(C)nnc12 | ir: 1 2 4 1 1 12 5 2 0 2 4 4 2 3 8 1 3 2 2 1 0 4 10 30 14 3 4 2 2 1 1 1 1 2 10 2 2 4 3 2 16 16 15 55 10 5 2 8 10 6 10 2 6 3 2 3 1 3 2 1 8 3 2 0 3 9 3 4 8 1 2 1 1 1 1 1 1 1 2 23 3 3 1 5 13 2 1 1 3 7 2 2 1 1 1 1 2 1 2 4 2 1 10 1 3 2 7 7 3 3 2 4 4 51 4 6 26 4 27 7 2 4 8 11 9 3 1 2 9 4 2 3 3 8 2 4 3 29 9 12 23 16 10 10 6 5 3 2 2 64 2 2 1 1 1 18 6 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 5 0 1 2 3 1 1 2 2 1 1 2 2 6 10 1 2 1 1 2 4 2 2 1 3 5 10 100 24 15 2 2 1 2 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 91 91 s 2H | 42 42 t 2H J 67 | 25 25 s 3H | 19 18 m 2H | 14 13 m 5H | 9 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(=Cc1cccc(F)c1C1OCCCO1)NC(C)=O | ir: 3 3 2 8 6 1 3 1 9 5 2 2 2 1 2 6 1 20 3 3 2 0 1 6 3 2 1 1 2 2 1 3 1 1 3 3 4 5 6 10 6 28 7 35 47 13 16 8 10 14 5 8 4 3 2 12 9 1 10 3 5 2 7 10 19 7 3 6 19 11 5 7 6 10 8 6 7 3 33 3 2 1 2 1 1 1 1 2 21 2 1 11 2 4 2 1 1 1 2 1 6 1 3 2 2 2 8 2 2 2 1 9 6 8 4 4 5 3 4 7 26 7 4 6 6 5 2 2 1 1 2 1 0 2 2 5 1 3 2 25 0 5 14 100 44 14 20 6 2 1 2 2 3 8 8 9 12 2 1 1 1 2 38 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 3 3 2 2 3 2 1 3 6 23 7 30 28 9 5 6 3 2 2 1 1 1 1 1 2 4 1 1 2 1 2 1 9 9 5 31 16 34 7 12 3 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 s 1H | 75 75 s 1H | 74 74 td 1H J 51 80 | 73 73 dd 1H J 12 81 | 72 72 ddd 1H J 12 79 101 | 56 56 d 1H J 49 | 40 39 ddd 2H J 40 67 110 | 39 38 ddd 2H J 40 67 109 | 38 38 s 2H | 23 21 dtt 1H J 40 68 148 | 21 20 s 2H | 16 15 dtt 1H J 40 68 148 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1cc(O)ccc1Cl | ir: 0 0 0 0 0 1 1 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 4 4 0 0 0 1 0 0 0 1 0 0 0 1 2 2 0 0 0 1 0 0 1 1 2 1 10 2 2 6 4 5 6 5 14 3 1 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 2 3 0 0 2 0 1 1 100 12 3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 d 1H J 79 | 67 67 dt 1H J 9 20 | 67 67 dd 1H J 21 78 | 62 62 s 1H | 47 47 dd 2H J 9 59 | 27 26 t 1H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC[C@@H]1CC[C@@H](C(=O)c2cn(CCCC(=O)O)c3ccccc23)CC1 | ir: 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 1 6 5 23 23 35 11 6 3 1 1 1 1 1 1 3 1 1 0 1 1 1 2 1 5 5 3 1 1 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 2 1 2 2 2 4 5 3 1 1 0 1 1 1 1 2 6 3 1 1 0 0 1 0 1 0 1 2 3 2 2 2 1 2 1 1 1 0 0 1 2 3 2 1 1 1 2 2 1 2 2 5 1 1 1 1 0 0 1 1 0 0 1 1 0 1 2 0 2 7 7 4 2 7 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 0 1 2 1 2 3 3 3 4 10 4 3 3 2 4 2 5 46 100 15 8 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 dd 1H J 13 69 | 78 77 s 1H | 73 73 td 1H J 13 67 | 73 72 m 2H | 41 41 td 2H J 9 58 | 30 29 tt 1H J 46 73 | 24 23 t 2H J 87 | 21 20 tt 2H J 58 86 | 20 19 m 2H | 17 16 m 2H | 16 15 m 2H | 15 11 m 11H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(Cc2ccccc2Cl)cnc1N | ir: 5 4 4 4 18 6 9 6 10 13 6 6 3 2 1 2 2 2 3 4 4 2 1 3 5 2 2 4 3 1 4 13 22 36 16 16 9 10 7 13 21 46 100 21 11 13 15 3 13 9 4 3 6 7 5 6 4 11 5 4 3 1 3 3 3 2 5 7 6 9 4 2 3 5 6 8 5 6 6 6 4 4 2 3 4 9 6 17 9 15 36 19 13 12 15 18 3 9 5 13 30 10 9 10 4 5 2 3 2 2 1 3 6 3 4 8 13 7 6 12 10 12 5 5 12 14 5 5 2 5 2 3 12 9 13 40 54 59 11 4 48 9 17 24 18 28 11 4 54 6 1 3 2 0 1 3 1 0 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 6 9 2 4 11 18 4 2 4 4 2 8 26 21 21 35 86 64 25 38 18 5 5 2 3 5 6 6 10 8 10 22 26 23 20 3 9 5 18 24 10 11 2 9 17 12 5 3 6 9 8 4 2 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 2H | 73 72 m 2H | 67 67 d 1H J 9 | 53 53 s 2H | 40 40 t 2H J 9 | 36 36 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1nc2cccc(NC3CCCCC3)n2n1)c1ccccc1 | ir: 2 6 7 3 2 1 2 2 3 2 2 1 1 2 2 2 2 2 5 7 13 7 7 6 6 4 9 3 9 7 6 19 7 10 23 14 10 17 12 20 15 2 7 11 5 1 2 3 1 3 7 2 5 27 16 5 100 26 8 7 3 0 2 3 2 1 2 3 2 7 2 2 1 1 3 3 4 5 9 6 2 1 1 2 1 1 2 2 1 1 2 3 1 1 1 3 1 1 2 1 1 1 2 1 4 1 4 4 18 6 6 14 3 7 8 5 3 2 3 2 2 5 8 3 4 4 4 2 1 3 5 19 7 6 23 13 11 31 6 9 3 3 18 22 15 12 30 71 16 5 4 21 41 5 8 5 5 3 5 8 6 14 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 2 2 2 2 2 3 3 3 12 10 8 19 17 35 8 5 2 2 2 2 1 2 2 1 2 2 3 2 2 3 8 8 4 4 7 19 73 86 15 9 2 5 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 m 2H | 77 76 dd 1H J 13 86 | 75 75 m 1H | 75 74 m 3H | 68 68 dd 1H J 14 79 | 67 67 d 1H J 68 | 37 36 dp 1H J 41 68 | 19 18 dddd 2H J 42 60 86 136 | 17 16 m 2H | 16 15 m 3H | 15 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)OC(=O)c1cccc(Cl)c1OC(C)C | ir: 8 21 8 3 2 8 5 4 2 10 21 11 3 4 3 2 3 69 1 4 23 8 3 4 5 4 1 2 2 1 1 2 1 2 2 3 4 11 26 16 3 1 2 4 6 8 18 39 29 13 3 0 2 6 2 1 1 1 1 4 1 2 2 1 3 5 1 1 1 2 2 1 3 4 19 17 12 11 17 10 17 24 14 6 2 4 14 11 3 1 2 2 26 22 4 2 2 2 2 2 2 1 2 4 8 9 3 7 9 3 3 4 10 10 6 4 4 21 40 49 23 9 8 4 3 2 13 18 15 10 15 4 2 15 16 3 2 9 28 38 30 45 13 3 2 2 2 1 6 19 80 34 8 2 3 24 11 2 9 7 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 5 4 7 2 1 1 2 2 2 3 6 5 4 16 44 62 11 22 100 67 19 3 4 3 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 dd 1H J 15 82 | 75 74 dd 1H J 15 81 | 71 70 m 1H | 50 49 p 1H J 58 | 47 47 p 1H J 55 | 14 13 d 6H J 59 | 13 13 d 6H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(c1)c1c(n2CCc2cccc(C(F)(F)F)c2)C[C@@H]2CCC[C@H]1N2 | ir: 1 2 3 2 2 2 4 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 0 1 1 1 1 2 4 6 3 5 1 1 1 1 1 4 1 1 1 1 4 5 7 4 3 3 6 4 13 3 6 3 0 1 14 21 1 9 1 2 2 2 2 4 3 2 6 4 5 3 1 1 0 1 1 2 1 1 1 1 0 1 1 8 4 5 8 3 1 1 1 1 1 3 9 8 2 4 1 1 2 5 4 2 3 6 5 13 9 7 15 4 5 9 11 13 7 15 3 3 3 3 16 7 4 1 2 1 1 1 1 1 1 1 2 2 8 1 2 2 1 1 9 1 0 1 1 4 3 3 2 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 2 2 2 2 2 1 1 1 3 1 3 9 6 12 73 15 0 3 2 1 1 1 2 1 0 1 0 1 1 0 0 2 3 8 100 2 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 74 74 m 2H | 72 71 dtd 1H J 9 22 71 | 71 70 m 1H | 70 70 d 1H J 80 | 42 41 ddt 1H J 24 49 62 | 41 40 t 2H J 57 | 32 32 dtd 1H J 23 47 85 | 29 29 tt 2H J 9 56 | 29 28 dd 1H J 22 150 | 26 26 dd 1H J 49 150 | 25 24 dd 1H J 69 132 | 25 24 s 2H | 22 21 dddd 1H J 23 61 84 133 | 19 18 m 2H | 18 17 dtt 1H J 60 88 135 | 17 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCC[C@H]1c1cncc(OCCNC(=O)CCCS)c1 | ir: 5 3 8 5 12 3 0 3 9 8 4 4 2 9 2 2 4 5 4 4 4 6 4 7 9 12 12 42 30 15 45 23 25 35 22 27 16 11 8 5 10 9 7 10 37 23 19 10 15 9 5 2 6 4 6 2 15 10 7 3 5 4 4 4 7 10 26 12 8 7 4 14 2 3 3 2 2 2 3 8 33 15 6 5 3 7 3 3 1 8 3 3 11 13 10 4 3 2 3 2 1 2 1 6 32 16 10 9 7 10 9 9 16 30 9 10 7 9 13 12 9 8 8 12 9 10 17 2 1 4 7 4 7 5 2 2 2 2 1 2 4 4 12 18 100 64 90 74 9 11 3 5 3 4 3 0 2 13 5 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 2 1 17 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 4 5 7 9 7 4 3 5 2 6 9 31 26 14 4 15 4 3 2 1 1 1 1 1 1 1 1 2 1 1 2 3 2 2 1 5 20 26 70 51 49 12 12 10 4 3 2 2 1 1 1 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 82 81 dt 1H J 11 22 | 81 80 t 1H J 17 | 72 71 t 1H J 50 | 71 70 dt 1H J 11 21 | 43 42 t 2H J 44 | 35 35 q 2H J 45 | 34 34 tddd 1H J 8 17 25 57 | 29 28 m 1H | 28 27 m 1H | 26 26 dt 2H J 61 69 | 24 23 t 2H J 81 | 22 22 d 3H J 15 | 21 20 m 1H | 20 19 m 4H | 19 18 m 1H | 15 14 t 1H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(-c2n[nH]cc2-c2ccc(F)c(Br)c2)n1 | ir: 2 2 2 2 3 12 2 10 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 3 2 2 3 6 24 3 3 2 2 2 3 3 4 3 4 8 20 19 5 4 16 2 4 23 3 6 7 4 58 3 1 4 7 3 2 14 2 2 2 2 3 3 4 30 20 3 2 2 6 3 3 4 5 55 16 12 3 2 2 5 8 3 2 8 6 11 3 3 7 6 42 5 3 2 5 11 3 2 2 2 2 2 2 7 3 2 3 2 2 7 10 12 12 3 3 3 5 2 3 3 3 5 14 8 3 3 7 6 16 6 5 8 22 5 4 22 4 3 5 11 6 13 7 2 2 4 7 2 2 7 2 2 2 2 4 2 2 2 2 2 2 2 2 3 16 2 2 2 2 2 2 5 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 4 3 2 1 2 3 2 2 2 5 4 0 4 84 13 6 74 13 19 2 100 0 7 8 3 6 16 8 12 13 7 6 3 3 4 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 80 d 1H J 37 | 79 77 m 3H | 75 74 m 2H | 73 73 dd 1H J 80 102 | 26 26 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2Sc3c(ccc4ccccc34)NC(=O)C2O)cc1 | ir: 15 7 21 9 13 10 8 4 4 4 12 10 6 5 14 31 36 37 44 27 37 18 11 14 36 36 18 6 12 19 6 7 7 20 25 21 22 24 39 28 7 12 41 47 6 6 6 9 14 14 11 37 98 60 46 40 13 8 8 5 7 13 11 9 6 3 5 3 4 9 10 22 17 12 18 12 6 9 6 4 5 4 5 10 14 11 41 82 100 41 8 6 7 4 7 7 7 6 7 8 26 12 6 32 17 8 15 11 16 21 9 4 24 7 3 4 8 8 4 4 7 5 5 6 22 5 5 8 7 3 3 9 12 13 8 18 9 6 4 7 4 2 2 4 5 2 2 10 69 18 12 14 29 51 42 0 4 13 70 19 4 5 13 2 3 3 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 2 3 3 3 2 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 4 4 3 3 4 4 4 4 5 7 13 18 19 11 8 7 21 74 90 77 21 10 13 6 5 18 56 6 2 4 5 3 3 3 4 3 4 4 5 5 22 26 47 61 23 28 19 5 3 3 4 4 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 86 86 s 1H | 81 81 m 1H | 80 80 d 1H J 80 | 79 78 m 1H | 76 76 d 1H J 80 | 75 75 m 2H | 73 72 m 2H | 69 68 m 2H | 49 49 m 1H | 46 46 dd 1H J 48 73 | 38 38 s 2H | 36 36 d 1H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(Cc1nc(-c2ccncc2)n[nH]1)C(=O)c1ccc(O)cc1O | ir: 39 10 17 9 6 11 9 8 18 3 6 5 8 14 3 4 4 3 3 9 2 15 11 13 21 15 6 2 1 3 3 4 2 5 3 3 2 4 4 8 10 4 3 1 1 3 7 2 3 5 2 2 5 7 22 87 11 6 13 5 6 4 2 9 29 25 41 22 34 53 59 12 4 25 41 6 4 21 18 51 84 64 13 7 12 11 56 19 8 10 22 7 6 14 44 6 6 5 13 44 27 5 3 2 4 3 3 3 7 10 20 11 54 13 8 15 10 29 7 18 5 5 25 14 24 10 4 7 13 23 15 32 12 7 11 12 8 9 10 8 8 15 58 22 4 2 4 2 3 4 4 11 17 8 10 12 5 1 1 16 5 2 2 3 4 29 3 3 2 2 16 3 1 0 1 2 2 0 2 3 1 22 3 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 3 6 6 15 4 3 6 6 6 6 6 7 1 8 10 4 5 37 28 100 60 58 26 10 11 5 4 25 59 18 9 21 23 25 6 4 3 3 2 2 2 2 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 94 93 s 1H | 88 87 m 2H | 80 79 m 3H | 76 75 d 1H J 90 | 65 64 dd 1H J 22 90 | 64 63 d 1H J 21 | 47 47 s 2H | 31 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1 | ir: 6 11 13 9 7 22 17 16 2 10 15 10 18 51 15 20 13 12 19 18 10 3 3 3 2 2 2 1 1 2 3 2 1 2 2 1 2 1 4 3 1 1 2 3 3 2 1 1 2 2 2 1 3 2 4 6 5 6 2 4 4 3 7 6 4 3 2 7 4 4 2 4 2 2 2 1 2 6 9 2 3 2 2 3 3 5 10 27 8 7 26 27 51 55 27 30 25 27 20 7 2 3 4 2 1 3 4 3 3 3 2 3 12 6 9 12 3 3 4 4 3 4 5 6 6 7 2 8 16 16 41 11 10 12 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 11 14 7 1 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 1 2 3 3 1 3 4 1 3 4 16 22 7 5 3 2 3 4 13 58 100 71 16 6 8 3 0 1 2 0 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 40 39 dqt 1H J 15 50 67 | 38 38 m 1H | 37 36 ddd 1H J 18 35 104 | 36 35 m 2H | 34 34 dd 1H J 56 105 | 33 32 dqt 1H J 16 37 88 | 23 22 d 7H J 14 | 20 19 m 1H | 17 16 ddd 1H J 66 74 116 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O[C@H]1CCC[C@H](Cc2ccccc2)C1 | ir: 4 4 3 4 4 3 3 4 5 11 5 7 4 3 4 3 4 3 3 3 4 3 3 5 3 4 3 3 4 8 9 7 15 2 3 5 6 10 28 19 54 19 4 4 9 3 4 10 4 3 4 4 3 3 4 8 7 7 8 6 4 2 4 9 4 2 7 6 34 15 4 10 4 5 4 5 6 4 6 7 3 4 6 7 7 10 43 37 42 68 12 7 6 6 6 6 6 9 8 6 3 3 4 3 4 4 5 7 7 8 12 5 4 7 8 11 3 6 5 4 5 5 4 5 3 5 7 5 7 5 5 4 3 9 16 7 7 4 1 5 5 7 6 13 9 9 5 5 3 4 10 3 3 6 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 4 4 4 3 4 7 5 3 6 6 5 3 5 6 5 4 5 16 10 23 15 39 32 10 10 10 4 9 80 95 100 23 3 0 4 6 3 2 4 4 3 2 4 4 3 3 4 4 3 3 3 3 3 4 5 4 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 73 72 m 3H | 72 71 m 2H | 38 37 m 1H | 30 29 d 1H J 64 | 28 27 ddt 1H J 8 82 135 | 25 25 ddt 1H J 9 81 134 | 19 18 m 1H | 18 15 m 7H | 14 13 dddd 1H J 58 71 81 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@@H](CO)c1nc2cc(Br)ccc2[nH]1 | ir: 11 8 8 8 18 6 5 5 13 13 10 22 15 22 18 26 26 12 7 11 13 6 1 11 8 9 15 32 23 31 49 76 38 14 9 8 9 15 6 5 4 5 5 4 4 1 3 4 4 1 3 11 11 22 19 7 3 2 3 21 7 11 5 6 2 1 4 7 8 9 4 5 3 2 4 5 5 3 3 4 1 4 5 4 1 2 4 6 2 15 17 12 21 13 16 32 20 21 15 15 28 9 7 3 2 4 6 23 4 7 17 6 1 3 5 3 5 4 4 11 9 10 8 5 10 5 6 8 4 8 12 7 3 5 5 3 5 13 45 9 6 47 34 27 7 10 28 4 4 100 39 6 16 48 26 3 4 4 3 1 2 3 6 2 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 2 4 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 3 3 2 3 7 3 1 3 5 4 2 3 13 4 2 3 9 18 10 14 14 18 10 11 20 37 18 8 5 3 3 4 4 2 1 3 4 2 3 4 4 4 3 7 18 42 13 42 17 4 6 5 4 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0; 1HNMR: 78 78 d 1H J 80 | 77 77 dd 1H J 22 77 | 75 75 d 1H J 20 | 65 65 d 1H J 70 | 51 50 dt 1H J 32 68 | 42 41 ddd 1H J 33 60 130 | 40 39 ddd 1H J 31 59 130 | 39 38 t 1H J 60 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NC(=O)C(c2csc(Cl)c2)C(=O)N1 | ir: 1 1 1 1 1 1 1 1 2 1 2 2 2 7 10 3 2 0 0 1 2 2 1 1 1 1 1 1 2 2 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 3 6 4 4 5 10 13 100 100 17 93 42 30 3 3 7 3 1 1 1 1 1 1 1 1 1 4 6 3 2 1 1 0 1 1 0 0 1 1 3 2 1 1 0 1 4 10 8 2 0 1 1 1 0 0 1 1 0 1 2 3 1 1 2 6 5 7 3 3 1 1 0 4 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 2 1 1 1 1 1 1 0 2 2 1 8 27 20 20 6 1 1 2 4 28 10 0 1 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 5 3 1 1 1 1 1 1 5 7 6 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 2 3 42 57 10 12 5 3 3 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 100 100 s 2H | 68 68 m 1H | 66 66 m 1H | 47 47 d 1H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 | ir: 5 6 9 3 3 7 6 5 5 4 2 4 6 8 6 3 3 2 2 3 3 2 2 3 2 2 2 2 4 2 2 3 3 5 6 15 6 5 5 7 4 6 5 5 5 6 16 23 23 22 15 7 11 12 10 18 22 61 15 12 5 6 3 3 4 20 23 19 19 5 4 9 51 19 8 4 4 5 4 7 9 12 6 5 7 19 27 9 7 4 4 8 16 11 5 4 6 9 8 4 5 3 2 2 7 4 0 10 39 100 41 18 7 6 6 3 2 4 4 6 9 8 9 6 5 4 4 5 9 8 10 12 23 41 16 4 3 7 14 2 2 3 4 1 2 3 4 10 11 5 4 4 2 4 3 2 2 3 3 1 5 7 3 1 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 3 3 5 8 5 7 14 22 6 10 6 5 3 3 3 3 4 6 7 5 8 23 22 12 7 5 7 13 7 78 39 5 7 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 78 78 dt 1H J 8 19 | 76 75 d 1H J 84 | 74 73 ddt 1H J 9 20 85 | 66 66 d 1H J 91 | 40 40 tt 2H J 9 64 | 28 27 dp 1H J 56 90 | 15 15 t 2H J 62 | 11 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1c(Nc2ccc(N3CCC(Cl)CC3)cc2)n[nH]c1N | ir: 2 3 7 3 5 7 10 32 9 8 21 10 18 4 4 6 4 5 2 11 3 6 8 10 15 7 3 1 4 3 2 0 2 5 2 2 4 9 3 2 3 3 2 1 1 2 5 9 21 27 11 9 5 4 8 20 4 4 4 2 1 2 1 2 3 3 1 3 1 5 4 2 6 2 2 2 1 1 2 1 1 3 6 11 11 3 2 1 2 2 1 0 1 1 1 2 6 4 4 9 3 2 1 3 1 2 10 23 7 1 2 2 1 1 2 4 3 2 1 1 1 2 0 1 1 1 8 2 2 1 1 1 2 3 0 1 1 9 7 1 1 2 10 2 1 0 1 1 1 1 10 15 5 10 31 51 17 17 10 5 8 100 10 4 2 17 2 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 1 2 0 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 1 1 1 1 1 2 1 1 2 3 2 2 4 2 3 13 10 4 2 1 1 1 1 1 1 1 1 2 1 1 1 3 34 25 10 13 9 14 20 21 41 14 7 16 29 45 38 2 3 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 97 s 1H | 76 76 s 2H | 75 74 m 2H | 69 69 m 2H | 65 65 s 2H | 39 39 p 1H J 45 | 36 35 ddd 2H J 57 84 128 | 34 33 ddd 2H J 58 85 128 | 22 22 dddd 2H J 46 59 86 117 | 20 19 dddd 2H J 46 59 84 117 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCCC12CN(Cc3ccccc3)CC1COC2=O | ir: 5 5 6 4 3 5 7 5 4 4 6 6 5 6 6 8 7 5 6 4 7 7 9 4 7 8 5 3 9 11 16 28 11 12 26 15 52 9 7 0 30 3 7 6 4 5 4 5 8 6 4 3 5 7 5 4 5 5 5 5 5 8 8 7 7 9 13 29 21 28 8 15 19 13 9 15 16 16 31 16 8 5 5 13 8 9 47 13 8 13 24 13 11 11 10 13 8 23 11 15 12 11 9 14 12 7 5 5 6 4 3 7 9 25 13 38 13 13 8 14 6 11 9 7 6 7 5 6 7 8 11 10 9 10 9 22 8 13 15 13 9 12 20 21 24 20 7 9 6 3 4 13 7 3 4 5 4 3 4 5 4 3 3 5 4 3 3 5 4 2 3 5 3 2 4 5 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 5 4 2 4 5 3 2 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 6 7 5 5 6 5 5 8 12 8 14 19 42 24 100 42 34 17 8 9 9 7 8 6 8 4 4 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4; 1HNMR: 73 72 m 5H | 58 57 m 1H | 51 49 m 2H | 43 42 m 1H | 41 40 m 1H | 36 35 m 2H | 32 31 m 2H | 29 28 d 1H J 122 | 27 26 m 2H | 22 21 dtdd 1H J 13 54 82 108 | 21 20 m 1H | 20 19 dtd 1H J 9 81 134 | 18 17 dtd 1H J 9 81 135 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1ccc2c(c1)OCCn1cc(-c3ncnn3-c3ccccc3Cl)nc1-2 | ir: 1 2 1 2 2 2 2 2 3 5 3 14 25 5 9 31 8 32 20 3 7 5 3 4 2 2 4 3 2 1 2 3 4 2 12 80 22 18 14 16 12 6 12 29 2 3 3 5 2 4 5 1 1 2 2 2 7 4 1 1 1 2 1 1 2 5 8 11 6 20 6 1 2 5 9 3 2 1 1 1 1 4 2 3 2 1 1 5 3 5 2 2 16 9 3 1 2 2 9 7 14 4 2 3 1 5 1 1 2 1 0 2 2 4 2 2 7 6 4 1 3 4 3 15 15 17 5 2 2 2 2 2 3 42 6 4 15 22 4 1 2 2 7 3 4 56 6 6 5 7 23 17 7 23 15 8 35 2 100 7 2 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 2 1 1 2 2 2 13 6 13 81 28 9 22 11 5 1 1 1 1 1 1 1 1 2 2 1 3 23 2 1 1 1 2 1 1 1 2 2 1 5 49 1 3 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 86 s 1H | 79 78 m 2H | 78 77 dd 1H J 20 82 | 76 76 t 1H J 9 | 75 75 d 1H J 20 | 75 74 dd 1H J 15 70 | 74 73 td 1H J 15 70 | 73 73 s 2H | 73 72 td 1H J 14 70 | 44 43 t 2H J 45 | 42 41 td 2H J 8 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=N)c1cccnc1 | ir: 12 11 12 11 10 6 9 4 5 3 2 4 4 3 3 4 6 4 2 5 8 6 4 6 4 4 4 10 9 15 16 22 50 48 56 16 6 1 10 14 20 5 3 3 3 4 3 4 3 1 3 3 3 4 14 27 30 31 12 9 7 13 32 17 17 2 2 3 4 21 10 6 8 14 8 4 12 12 6 6 73 45 100 19 1 1 6 7 3 5 5 5 1 1 3 3 1 2 3 2 0 1 3 2 1 1 3 2 1 2 4 5 47 10 15 6 2 15 19 30 9 12 22 26 46 51 6 8 7 5 5 2 0 2 3 2 1 3 29 32 20 26 25 20 5 5 6 2 1 3 2 2 8 28 23 7 2 4 2 6 28 29 14 1 3 3 2 0 1 3 1 0 1 3 1 0 1 3 1 0 2 3 2 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 3 3 2 2 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 2 1 2 3 2 1 1 2 2 1 2 5 3 2 3 4 3 4 15 47 43 20 6 3 3 2 2 3 2 1 2 2 3 2 8 25 32 22 4 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 88 88 t 1H J 18 | 87 87 ddd 1H J 16 26 49 | 78 78 s 1H | 77 77 m 1H | 73 73 dd 1H J 48 74 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(=O)cc(O)c2cnn(-c3cccc(F)c3)c21 | ir: 4 2 1 3 7 8 6 8 4 9 19 7 10 4 3 4 4 2 1 6 4 2 1 3 2 2 3 3 3 1 3 3 3 3 3 2 5 4 6 3 8 9 7 3 4 4 44 8 51 2 1 3 2 0 2 2 3 1 6 6 7 0 2 6 2 0 40 100 19 14 9 4 3 3 1 7 7 4 4 3 3 5 8 26 67 59 13 16 10 6 0 1 4 2 1 1 2 4 3 2 2 2 9 4 2 2 6 4 1 2 2 4 2 1 1 1 2 2 6 6 15 15 7 3 6 5 6 2 6 5 13 6 2 2 2 1 1 1 3 7 4 7 3 2 1 3 23 2 2 1 2 3 2 1 3 2 3 24 5 2 2 5 13 15 28 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 2 2 2 2 3 4 5 3 2 1 2 2 1 2 3 3 2 3 6 13 25 25 14 5 3 4 5 9 87 50 8 2 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 81 s 1H | 76 75 dt 1H J 18 69 | 75 74 m 3H | 71 70 ddt 1H J 21 82 103 | 63 62 s 1H | 37 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCc2ncc(Br)cc2N1Cc1ccccc1 | ir: 2 3 4 2 2 1 2 14 2 2 4 1 1 2 2 9 22 7 6 6 13 5 2 5 14 18 18 3 2 3 6 5 4 8 6 70 32 35 9 11 75 7 6 1 6 17 14 11 2 1 5 1 2 1 1 6 1 1 0 0 8 1 1 2 2 3 18 16 22 10 2 1 1 1 11 2 2 6 21 7 2 0 4 20 1 0 1 3 2 37 3 4 3 33 9 3 3 10 6 4 2 2 1 1 1 1 0 2 5 6 2 2 5 3 12 7 4 2 9 26 13 10 18 26 19 6 24 24 12 2 1 8 4 6 10 65 24 24 12 2 2 4 12 34 4 23 100 28 4 2 16 4 3 7 44 4 1 0 1 2 4 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 4 6 8 6 2 2 2 5 7 19 17 7 14 85 93 22 6 4 2 3 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 83 82 d 1H J 18 | 82 82 d 1H J 18 | 73 72 m 5H | 52 51 m 2H | 31 30 m 2H | 28 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(N)c1nc2ccncc2cc1-c1ccccn1 | ir: 5 8 8 11 20 7 6 9 7 14 7 7 7 6 7 9 7 6 6 11 19 12 10 7 7 6 7 8 6 7 7 6 6 7 7 7 8 9 13 18 17 8 11 9 8 8 11 14 18 17 9 9 12 65 43 66 36 0 60 62 67 19 10 9 10 9 16 31 32 8 16 14 56 30 26 36 14 35 24 35 32 26 9 10 8 9 15 7 7 7 6 9 6 7 7 7 8 11 8 7 12 7 7 6 7 13 10 9 7 7 10 17 38 8 7 7 8 9 11 11 9 10 12 12 16 35 100 18 13 28 41 26 21 25 99 33 24 11 11 8 6 8 7 6 11 15 24 15 9 8 10 12 41 6 17 14 21 68 31 8 8 7 7 6 7 8 33 37 7 6 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 6 7 7 7 6 8 8 11 7 18 15 26 60 66 30 12 11 7 7 7 8 8 8 13 14 17 20 18 29 29 14 13 12 13 17 39 20 9 7 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6; 1HNMR: 92 91 d 1H J 15 | 90 90 d 1H J 16 | 88 88 dd 1H J 14 45 | 87 87 dd 1H J 17 40 | 79 79 d 1H J 44 | 78 78 dd 1H J 14 81 | 78 77 ddd 1H J 16 70 80 | 75 74 ddd 1H J 15 40 71 | 46 45 h 1H J 55 | 26 26 d 2H J 57 | 16 15 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1cc(NC(=O)c2cc3ccc(NS(C)(=O)=O)cc3[nH]2)cc(-c2ccc(F)cc2F)c1 | ir: 4 9 6 20 10 10 4 7 11 4 2 7 2 3 4 13 5 5 11 7 8 8 5 9 5 5 10 22 21 5 10 40 15 20 43 7 8 5 3 9 5 10 20 11 5 4 3 5 3 2 4 7 10 10 10 20 15 4 13 7 3 1 2 2 3 16 32 8 14 100 13 7 4 2 11 7 4 3 3 2 2 2 4 2 3 4 2 18 55 4 8 19 6 1 4 3 1 13 8 5 33 43 25 18 30 9 1 2 5 4 2 2 2 7 3 2 3 2 3 7 15 17 11 12 4 4 3 14 9 20 5 4 1 2 2 1 2 3 3 5 10 57 18 1 1 4 12 4 20 7 5 39 8 7 14 3 3 16 4 0 30 5 2 5 19 2 1 2 2 1 1 1 1 2 1 1 17 1 1 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 6 3 2 1 1 1 2 2 1 1 3 1 1 3 50 8 16 44 66 27 26 5 3 2 3 2 3 2 1 3 4 1 2 2 21 5 2 3 2 4 6 8 60 36 52 81 45 6 3 4 2 2 2 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1; 1HNMR: 93 93 s 1H | 79 79 d 2H J 97 | 78 78 dd 2H J 11 24 | 77 76 m 2H | 75 75 d 1H J 23 | 75 74 d 1H J 22 | 73 72 dd 1H J 21 81 | 72 71 td 1H J 27 121 | 70 70 ddd 1H J 27 80 101 | 31 30 s 1H | 30 29 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)n1 | ir: 3 2 2 5 2 1 1 1 2 1 1 2 3 3 2 6 7 2 17 5 15 72 20 28 17 1 0 2 2 1 0 2 2 0 5 3 2 1 1 5 6 68 35 0 2 2 2 1 2 3 1 3 2 3 10 26 11 2 2 1 1 1 1 2 1 5 2 2 5 4 2 1 1 1 2 4 1 4 21 7 1 1 2 2 3 13 11 1 2 3 2 2 1 1 1 1 1 3 9 16 11 2 2 1 1 1 2 1 1 1 3 3 41 20 3 2 0 32 45 2 4 3 6 3 4 15 11 2 1 18 2 2 1 1 1 1 1 1 5 7 1 2 2 1 18 20 14 2 1 8 8 2 9 7 14 6 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 4 5 8 89 24 0 6 14 5 1 2 3 100 12 2 2 1 1 1 2 2 1 2 2 2 2 4 9 7 6 20 12 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 m 2H | 79 79 d 1H J 55 | 77 77 dq 2H J 14 113 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1 | ir: 10 24 43 54 13 12 29 27 10 12 20 36 22 14 15 7 6 5 6 1 3 4 2 2 1 3 3 6 7 8 5 17 37 62 10 10 6 3 8 9 12 10 9 6 3 3 2 4 2 0 3 4 5 2 31 27 5 4 3 0 4 1 3 2 5 7 5 4 20 8 5 1 4 7 8 4 4 8 3 2 1 2 1 2 2 4 2 2 4 2 2 2 20 24 1 1 4 5 5 5 11 7 5 5 3 1 1 1 1 1 1 2 1 1 1 1 5 7 8 2 2 4 13 7 15 3 7 2 2 1 10 22 9 1 0 1 1 1 1 1 2 2 12 30 76 16 13 19 7 3 9 4 4 17 24 31 65 19 5 2 6 30 8 1 2 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 2 3 2 10 30 40 37 11 8 3 2 2 1 1 1 1 1 1 2 1 1 3 6 8 19 8 3 8 31 28 22 17 13 6 3 76 100 38 4 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 86 85 d 1H J 49 | 74 74 q 1H J 55 | 73 73 d 1H J 22 | 69 69 dd 1H J 20 49 | 69 68 dd 1H J 48 95 | 67 67 dd 1H J 21 95 | 66 65 dd 1H J 22 121 | 40 39 d 2H J 35 | 30 29 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)S(=O)(=O)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 | ir: 6 7 6 16 37 13 9 10 7 8 22 9 4 8 8 7 6 8 11 7 13 8 9 7 7 6 6 5 5 7 10 5 7 11 9 7 11 17 52 24 13 13 12 9 6 6 9 6 6 7 9 6 6 7 12 37 8 8 6 4 6 6 7 7 8 8 7 10 23 13 15 7 7 6 5 5 7 6 9 7 5 6 5 7 5 10 12 17 9 19 77 45 28 13 6 6 8 7 4 6 7 7 6 5 6 5 4 5 6 6 4 12 7 5 4 5 6 8 6 7 9 9 6 8 7 5 5 7 16 26 11 7 5 5 6 39 4 10 18 40 9 6 14 19 23 13 9 8 9 41 0 16 22 7 5 7 6 3 4 7 5 3 5 6 5 3 5 6 5 3 5 6 5 3 5 6 5 3 5 6 5 4 5 6 4 4 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 6 5 4 4 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 6 5 4 5 6 6 5 5 6 5 5 7 7 6 7 10 15 49 100 17 11 8 5 7 7 5 4 5 6 5 5 5 5 4 4 5 6 5 5 8 6 9 13 42 17 9 5 6 6 4 5 5 5 4 4 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 5 5 5 4 5 5; 1HNMR: 77 77 m 2H | 74 74 m 2H | 73 73 s 5H | 61 60 s 1H | 46 45 t 1H J 52 | 44 44 dd 1H J 52 109 | 42 41 dd 1H J 51 110 | 28 28 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3cc(C#N)cc(C(F)(F)F)c32)CC1 | ir: 4 6 1 4 1 2 1 19 5 2 4 9 5 6 43 11 1 3 1 3 1 1 2 1 1 8 4 12 8 13 4 2 4 9 17 80 11 9 6 18 8 6 7 1 1 2 2 3 3 4 3 20 8 13 33 4 5 2 5 6 2 2 3 1 1 1 10 12 20 10 8 1 3 1 1 1 1 2 1 4 40 24 5 3 5 0 7 2 8 2 4 1 2 6 10 2 3 6 90 6 7 27 5 25 7 5 2 1 4 8 1 4 1 1 1 1 3 9 6 3 8 1 2 3 3 11 19 3 3 6 4 7 1 1 1 1 1 1 1 1 5 3 14 46 15 2 4 10 23 6 3 5 11 7 3 1 2 17 7 3 42 7 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 8 7 13 41 22 9 3 6 2 3 1 2 1 1 0 1 1 1 1 1 2 1 2 3 3 5 16 100 25 13 5 5 3 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 s 1H | 81 81 s 1H | 77 77 dq 1H J 9 19 | 74 74 m 2H | 74 73 m 3H | 34 34 s 1H | 34 33 d 1H J 141 | 28 28 m 4H | 26 26 m 4H | 25 24 q 2H J 70 | 11 10 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1C(CCc2ccsc2)COC1(C)C | ir: 12 11 28 7 2 3 3 6 4 19 25 7 21 8 3 6 4 24 11 3 7 10 2 1 1 1 1 3 2 1 1 1 1 1 4 2 2 1 1 2 4 6 16 25 14 12 7 3 1 2 2 2 3 6 8 1 22 12 7 10 4 7 3 2 4 1 2 2 3 3 3 1 1 1 3 1 1 1 1 1 1 2 2 2 1 1 1 2 3 9 3 3 3 5 8 13 17 9 0 9 7 8 6 2 5 3 3 3 7 2 2 3 5 5 1 5 17 15 19 19 7 8 5 4 3 5 5 7 9 44 24 49 36 30 8 4 0 3 2 0 0 2 2 1 0 2 1 0 1 5 11 100 6 18 9 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 2 2 4 3 3 3 2 3 5 8 6 26 85 13 8 4 12 14 36 24 7 5 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 72 72 dd 1H J 16 53 | 70 70 tt 1H J 9 17 | 69 68 ddt 1H J 9 18 53 | 40 38 m 2H | 36 35 dd 1H J 44 104 | 28 27 dtt 1H J 9 65 129 | 26 25 dtt 1H J 9 64 129 | 21 20 m 1H | 19 18 m 1H | 16 16 s 3H | 15 14 d 11H J 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(C)CN(CCCC2(S(=O)(=O)c3ccccc3)CC=CC2)CC1 | ir: 4 2 2 2 5 4 4 11 4 7 16 20 9 9 36 23 2 3 5 8 4 2 1 2 14 8 38 5 6 7 10 13 6 4 2 2 3 4 4 5 86 16 3 1 3 3 2 1 2 2 2 2 5 7 4 1 2 3 1 2 4 7 5 10 21 14 6 0 5 17 4 3 2 2 3 3 10 4 7 7 11 6 7 10 33 16 53 21 7 3 3 4 3 2 3 3 5 10 8 9 15 5 4 5 4 4 1 1 3 2 0 3 5 3 6 3 5 3 3 3 7 13 2 2 3 3 1 3 4 6 3 5 4 2 4 4 7 12 8 2 2 9 8 10 5 6 2 2 2 1 1 3 6 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 2 1 1 1 2 4 2 2 4 2 2 2 4 7 8 10 28 18 100 15 6 4 2 2 2 1 1 3 2 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 m 2H | 77 76 m 1H | 76 75 m 2H | 58 57 p 2H J 25 | 32 32 h 2H J 11 | 29 28 m 2H | 28 27 m 2H | 27 26 dd 1H J 18 31 | 27 26 m 3H | 22 21 ddq 2H J 10 40 60 | 18 17 m 5H | 17 16 h 3H J 11 | 16 15 ttd 2H J 10 62 89 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)NN(C)C | ir: 3 4 1 2 4 3 3 5 2 3 0 2 4 3 3 2 3 2 3 2 1 2 1 1 1 2 1 1 2 5 6 3 4 8 3 3 4 8 6 5 4 5 7 7 12 8 8 10 7 5 6 4 2 1 1 4 6 4 4 5 2 1 1 1 1 1 2 2 3 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 3 5 9 1 1 2 2 3 4 4 100 16 9 3 3 2 1 2 1 5 7 3 2 1 1 1 1 2 2 1 0 1 4 3 2 3 1 1 2 2 1 1 0 1 1 1 1 1 1 0 0 1 1 1 2 1 4 10 28 68 15 5 4 9 17 9 14 4 2 1 1 1 1 0 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 2 2 1 2 1 1 3 2 5 9 4 15 17 6 6 1 4 3 8 5 48 25 8 3 5 3 2 4 3 2 4 3 3 4 11 17 23 14 5 4 2 1 1 1 1 1 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 97 d 1H J 35 | 93 93 d 1H J 35 | 86 86 s 1H | 78 78 m 2H | 74 74 dt 2H J 9 84 | 43 43 d 2H J 9 | 32 32 t 2H J 66 | 26 26 s 5H | 16 15 p 2H J 68 | 14 13 h 2H J 73 | 10 9 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCC1(COc2c(F)cc(-c3cccnc3SC3CCC3)cc2F)CC1 | ir: 7 7 6 8 9 11 8 12 6 7 9 9 7 6 5 7 8 6 6 6 6 6 6 14 17 10 10 13 13 13 5 8 8 9 24 22 86 100 33 15 9 12 9 6 6 7 7 9 21 53 13 9 8 11 12 11 11 14 14 7 11 27 69 70 13 12 12 55 49 22 12 16 9 10 18 13 11 10 10 32 13 11 15 26 9 16 14 11 11 7 7 6 6 8 7 9 6 8 18 7 13 13 11 17 14 6 8 7 10 7 12 11 8 9 9 9 12 10 18 24 23 18 14 12 8 33 31 10 6 7 7 10 9 12 8 7 45 17 11 13 9 8 30 46 10 9 9 7 7 9 9 11 17 44 50 25 9 6 7 15 9 0 20 7 6 6 5 5 6 6 5 5 5 6 6 6 6 7 10 38 14 8 6 6 6 6 5 5 6 6 5 5 6 6 5 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 6 6 5 5 6 6 5 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 6 5 6 6 6 6 7 7 7 9 13 9 10 9 8 16 29 19 15 20 19 72 74 57 67 13 30 50 11 9 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 6 6 5 6 6 6 5 5 5 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5; 1HNMR: 84 84 dd 1H J 21 38 | 79 78 dd 1H J 21 72 | 73 73 dd 1H J 38 72 | 72 72 m 2H | 39 39 s 2H | 36 35 p 1H J 45 | 25 24 s 2H | 21 20 m 2H | 19 17 m 4H | 11 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)c1cc(Br)no1 | ir: 3 2 0 3 3 2 1 2 2 1 1 3 3 3 1 3 3 2 2 3 3 2 1 4 3 2 2 2 2 1 1 2 5 2 2 4 3 2 4 6 6 2 10 6 14 34 13 6 22 52 15 8 6 7 2 4 3 5 5 17 32 20 30 13 2 1 3 6 5 5 4 7 11 15 17 20 11 13 5 4 2 2 7 6 4 2 2 3 2 2 3 3 2 2 4 3 9 11 15 8 4 3 3 3 3 3 3 3 3 6 14 18 18 28 45 17 21 9 22 23 31 20 45 41 24 15 13 6 6 6 4 4 5 2 3 3 2 2 2 4 4 0 23 24 41 46 10 6 11 28 62 25 24 9 5 2 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 2 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 3 2 3 5 6 7 9 9 6 4 7 23 11 24 11 12 26 14 25 100 47 68 31 55 38 17 11 19 3 4 3 3 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 72 72 s 1H | 29 28 q 2H J 74 | 12 11 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC1(CCC)c2cc(Br)ccc2-c2cc(OC)c(Br)cc21 | ir: 3 4 2 4 4 1 2 3 2 2 2 3 2 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 2 1 1 1 2 2 3 6 6 11 2 4 3 3 3 4 2 2 1 1 2 2 0 2 21 100 12 4 1 2 3 1 0 4 10 9 10 13 29 29 22 9 3 5 9 10 4 1 1 2 1 2 4 1 4 51 23 2 7 3 1 3 4 2 1 1 1 3 2 27 3 1 2 2 2 1 2 2 2 2 2 2 4 25 9 5 6 6 18 13 16 9 5 9 6 10 3 3 5 1 2 1 1 1 1 2 3 3 11 11 5 15 41 3 1 30 10 1 1 1 2 17 7 15 3 2 1 1 1 2 3 1 1 31 3 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 4 5 2 2 2 4 12 3 4 6 5 4 8 8 27 27 31 65 100 99 84 5 8 3 2 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 d 1H J 80 | 76 76 dd 1H J 21 81 | 74 73 s 1H | 73 73 m 2H | 38 38 s 2H | 22 21 dt 2H J 67 136 | 19 18 dt 2H J 67 136 | 16 13 m 4H | 10 9 t 6H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21 | ir: 1 1 2 1 0 1 1 2 1 4 2 1 3 2 1 1 1 1 1 2 6 4 7 2 1 1 1 1 0 1 0 0 0 1 2 2 2 0 1 1 1 1 0 1 1 1 3 13 5 4 6 2 1 3 9 7 1 1 1 1 2 2 3 3 1 2 3 8 16 7 4 3 4 4 4 18 19 7 3 1 1 1 1 3 1 3 3 5 7 8 4 1 3 11 27 3 3 4 11 5 12 11 6 7 4 6 4 3 3 1 2 3 2 3 8 13 8 11 6 11 16 8 1 4 4 6 5 3 3 1 3 4 1 1 5 8 16 6 1 1 1 0 1 0 0 0 0 2 2 2 17 5 2 9 4 4 1 1 1 1 5 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 5 5 1 1 1 4 4 5 10 9 5 22 100 34 14 4 0 4 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 1H | 75 75 d 2H J 7 | 74 74 m 2H | 68 67 m 1H | 66 64 ddq 1H J 27 88 187 | 44 43 dtdd 1H J 10 93 103 111 | 31 31 ddd 2H J 8 58 65 | 28 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CS(=O)(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2 | ir: 33 88 46 24 9 6 3 39 29 21 31 26 16 6 1 4 5 3 4 10 38 25 13 6 7 3 2 7 9 4 5 7 5 2 4 7 7 7 87 100 25 14 4 9 5 3 3 8 7 0 6 9 4 3 3 8 5 5 13 10 3 2 4 23 30 44 11 11 7 1 5 6 2 2 6 24 16 7 2 2 28 85 36 13 52 24 48 20 16 20 15 9 12 7 14 21 37 17 9 7 4 7 8 6 6 10 13 11 14 58 95 51 48 19 12 9 3 5 8 3 2 6 13 10 6 15 19 14 12 12 78 72 67 18 26 8 5 9 6 3 6 10 29 22 6 16 53 6 4 7 9 4 6 6 5 2 2 5 4 1 2 5 3 0 3 6 3 0 2 6 3 0 3 6 3 0 3 5 3 1 3 5 2 1 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 4 4 1 2 5 4 1 2 5 4 1 2 5 4 1 2 5 4 1 2 5 3 1 3 6 3 0 3 6 3 0 3 6 2 1 3 5 2 1 3 5 2 1 4 4 2 1 4 4 2 3 5 5 2 2 5 4 2 2 4 4 3 2 5 4 2 3 5 4 1 5 6 6 7 12 27 27 8 8 11 8 8 10 10 25 31 16 32 20 32 78 43 26 3 5 5 4 1 4 5 3 2 4 5 2 1 7 10 2 1 4 4 2 1 4 4 1 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1; 1HNMR: 78 78 dd 1H J 17 50 | 76 76 dd 1H J 17 69 | 72 71 dd 1H J 49 68 | 48 48 s 2H | 21 20 ddd 3H J 51 58 107 | 19 18 m 9H | 17 16 dt 3H J 58 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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