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Nc1nc(=O)n([C@H]2CS[C@@H](CO)O2)cc1F | ir: 5 4 3 5 6 5 4 4 6 5 3 4 5 4 4 4 4 4 4 5 5 4 5 8 7 6 6 6 8 6 9 8 7 8 6 6 5 5 6 4 4 4 4 9 11 12 10 4 4 4 4 4 4 3 4 4 3 3 3 4 3 2 4 7 5 3 3 4 3 3 5 5 4 3 4 5 7 4 4 4 3 3 3 4 3 3 4 4 3 3 5 5 5 4 7 7 7 25 18 8 6 6 5 4 3 3 4 4 4 3 4 3 2 3 4 3 2 3 3 3 3 4 4 3 3 4 5 6 4 4 7 7 3 3 4 3 3 16 6 3 3 3 4 3 3 3 3 4 5 9 30 12 10 18 9 3 3 3 3 3 8 11 3 3 3 3 3 2 3 3 3 2 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 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 3 3 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 2 3 3 3 3 3 3 3 3 4 4 4 3 3 4 4 3 4 5 4 3 3 4 4 3 23 12 10 4 4 4 4 3 3 3 3 3 3 4 4 10 13 4 3 3 4 4 2 2 4 5 0 100 41 6 5 4 2 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: 80 79 dd 1H J 17 76 | 74 73 d 2H J 33 | 64 63 dq 1H J 17 35 | 45 45 ddd 1H J 16 26 42 | 39 38 ddd 1H J 27 59 114 | 36 35 ddd 1H J 26 58 112 | 33 32 dt 1H J 19 126 | 32 32 t 1H J 59 | 30 30 dd 1H J 39 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(=O)c2c(N)nccc2n(C)c1=O | ir: 14 7 6 8 10 10 10 10 9 10 8 7 8 9 12 11 7 8 17 30 21 12 16 14 12 8 7 8 7 6 8 10 8 8 7 7 7 7 6 9 8 6 6 7 8 5 7 10 7 0 77 22 15 10 8 4 7 7 6 5 6 8 9 5 6 7 6 6 7 9 10 14 11 17 8 6 6 7 7 6 7 6 6 6 6 6 6 5 6 7 7 12 6 8 10 6 6 6 17 7 6 6 6 6 6 6 6 5 5 6 6 6 6 6 7 9 11 9 8 8 8 8 7 6 6 7 10 11 6 7 8 8 6 6 7 6 6 7 9 6 11 8 6 6 6 7 9 14 14 8 7 9 39 23 36 15 8 10 39 13 17 47 81 14 7 7 6 7 6 5 6 6 6 5 5 6 5 5 6 6 5 5 5 6 5 5 5 5 5 5 5 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 6 5 6 6 5 6 5 6 5 5 6 6 6 6 6 6 7 7 7 8 17 12 9 7 6 6 5 6 6 6 5 6 6 5 5 6 6 8 30 9 6 5 5 6 6 5 5 6 7 4 8 100 9 8 7 4 6 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 5 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 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; 1HNMR: 82 82 d 1H J 48 | 75 75 s 2H | 72 72 d 1H J 48 | 36 36 s 3H | 35 34 s 3H | 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(COc2ccc(N)c(N)c2)CC1 | ir: 5 6 11 22 21 17 5 10 10 24 40 17 10 8 10 3 3 4 2 1 1 2 3 1 1 1 3 1 2 1 2 1 2 3 2 1 1 1 2 1 1 2 1 0 1 1 2 1 1 1 1 1 2 7 11 8 3 5 2 2 1 1 2 3 2 5 9 12 5 2 2 2 3 10 3 1 1 1 1 1 3 6 1 0 1 1 1 0 2 3 2 1 1 1 2 2 2 4 1 0 2 1 0 4 4 4 1 6 5 1 1 1 2 2 2 3 3 5 7 9 2 4 1 3 2 2 1 2 1 2 2 2 1 2 1 2 2 4 2 1 1 1 1 1 2 1 1 2 2 6 16 25 9 52 16 9 5 29 67 5 4 2 2 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 2 2 2 1 1 2 2 1 2 3 5 8 10 6 18 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 33 6 1 1 1 1 1 0 2 3 12 100 68 38 4 2 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 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 0 0 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: 67 66 dd 1H J 22 86 | 65 65 d 1H J 86 | 62 62 d 1H J 21 | 42 41 s 2H | 40 40 m 4H | 38 37 ddd 2H J 57 85 122 | 34 33 ddd 2H J 58 85 122 | 21 20 m 4H | 18 17 ddt 2H J 59 85 126 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C(=NNc1ncnc2cc(-c3ccsc3)sc12)c1cccnc1 | ir: 8 3 10 4 4 15 9 10 7 4 6 4 4 4 22 6 12 11 6 23 4 4 3 4 4 2 3 3 16 3 4 5 6 22 2 7 10 28 5 6 17 12 50 13 9 2 3 8 4 1 6 9 4 6 5 17 31 4 2 3 3 2 3 3 3 2 9 4 37 33 3 3 2 2 2 3 5 4 3 3 13 4 6 9 6 12 9 3 7 11 9 11 4 10 100 18 3 3 6 16 3 13 54 7 4 2 4 2 3 7 6 6 12 7 3 3 2 4 4 11 10 3 5 4 24 11 17 4 3 5 5 9 5 9 4 5 6 5 4 6 5 12 8 6 12 7 3 2 2 7 30 4 3 3 4 25 7 3 2 2 2 2 5 2 14 3 3 13 15 8 4 2 2 2 2 1 2 2 2 2 8 3 2 8 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 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 3 2 1 2 2 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 2 2 2 1 2 3 2 1 2 4 3 2 3 5 3 0 13 51 41 86 39 64 43 14 4 4 6 4 3 2 2 3 3 2 2 2 2 2 2 2 3 4 3 2 4 18 22 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 2 1 2 2 1 1 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; 1HNMR: 88 87 t 1H J 16 | 86 86 ddd 1H J 13 20 37 | 85 85 s 1H | 84 84 s 1H | 79 79 dt 1H J 20 71 | 76 76 t 1H J 16 | 74 74 dd 1H J 17 49 | 74 73 m 2H | 73 73 dd 1H J 17 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nc(C(C)(C)C)nn1Cc1ccccc1 | ir: 3 1 0 1 3 2 1 3 2 2 3 3 7 8 13 9 7 1 2 4 2 1 1 2 3 1 2 2 4 7 10 3 4 1 1 3 5 8 16 100 2 11 5 2 2 5 2 2 1 1 1 2 1 1 2 3 1 0 1 2 3 1 4 9 2 4 3 5 19 9 14 11 6 12 5 18 19 11 7 3 8 4 3 10 7 1 2 3 2 9 4 2 1 1 1 2 1 3 11 7 2 2 2 1 1 1 3 2 3 3 2 3 5 25 8 5 8 3 7 7 7 9 11 3 2 7 2 4 4 5 7 6 3 5 4 14 4 5 5 11 6 4 4 12 5 3 4 1 2 1 1 3 2 1 1 1 14 4 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 0 0 1 1 0 0 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 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 1 1 1 1 0 1 1 0 1 1 1 0 1 1 2 2 2 3 2 1 1 2 3 1 3 3 3 3 10 7 29 13 14 61 29 10 10 3 2 1 2 2 1 2 1 1 1 1 1 1 1 0 1 1 1 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 72 m 6H | 56 56 d 2H J 7 | 45 44 q 2H J 64 | 14 14 s 8H | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnn(C)c1CO | ir: 0 1 0 2 3 2 1 1 1 2 5 12 3 2 2 1 1 7 12 5 8 2 6 8 5 9 2 4 3 3 13 11 3 4 2 4 1 1 1 1 1 0 0 0 0 0 0 0 1 1 0 3 4 1 0 0 0 1 2 1 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 0 1 1 3 2 0 0 1 1 1 1 1 2 4 7 11 7 2 16 29 16 4 4 1 1 1 1 0 1 0 0 0 1 1 1 4 3 2 4 3 3 2 2 1 1 2 1 0 1 0 0 1 4 14 10 0 0 1 0 0 1 4 4 0 0 0 0 2 3 1 0 1 1 8 5 1 1 1 0 19 21 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 1 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 1 1 0 0 1 1 1 1 1 1 1 1 2 1 10 5 2 1 0 1 2 1 34 64 100 8 3 3 2 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; 1HNMR: 77 77 s 1H | 49 48 d 2H J 59 | 44 43 q 2H J 64 | 38 38 s 3H | 34 34 t 1H J 59 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H]1CN(c2cncc(F)c2)C[C@H]1c1ccc(F)cc1F | ir: 3 3 2 2 3 3 2 7 0 3 3 5 5 3 3 9 3 3 2 3 4 3 2 2 2 2 3 11 3 3 3 2 3 64 3 3 4 3 2 3 2 2 2 3 2 2 2 3 4 2 5 3 3 3 16 1 3 3 2 4 3 3 2 6 6 5 15 19 13 5 5 3 3 3 2 3 2 2 3 12 4 3 2 2 2 3 3 2 4 4 1 18 8 9 3 8 2 5 10 7 3 3 7 5 3 4 10 6 4 3 5 3 4 4 10 3 2 2 3 3 3 3 7 6 4 3 3 4 2 5 4 7 9 4 3 3 2 3 3 2 2 3 8 3 33 3 2 3 5 13 5 7 15 5 3 2 2 9 3 3 3 24 4 2 2 3 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 5 5 3 10 4 9 100 7 6 5 4 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 82 81 dt 1H J 18 141 | 80 79 t 1H J 17 | 75 74 dtd 1H J 7 47 79 | 71 71 td 1H J 27 121 | 70 69 m 2H | 43 42 dd 1H J 24 120 | 42 41 dd 1H J 28 118 | 40 39 dddd 2H J 18 44 118 220 | 36 35 m 1H | 35 35 s 2H | 30 30 dddd 1H J 18 27 45 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCNS(=O)(=O)CCCCCCCC=O | ir: 1 2 3 2 2 2 1 3 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 2 1 1 1 1 2 1 1 2 3 1 1 2 3 2 1 1 1 1 6 2 2 1 2 2 3 1 1 1 1 2 2 1 11 7 8 2 1 1 1 1 1 1 1 1 1 1 1 2 19 1 1 1 2 1 1 1 1 1 2 1 1 2 1 4 3 8 13 27 4 2 4 3 2 1 2 1 2 1 2 2 3 2 1 1 1 1 1 1 1 1 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 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 4 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 2 5 16 100 6 2 3 2 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 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; 1HNMR: 98 97 tt 1H J 10 55 | 50 49 t 1H J 65 | 30 29 m 4H | 25 24 td 2H J 55 87 | 17 16 m 4H | 15 15 m 2H | 15 13 m 2H | 14 12 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. |
CCOC(=O)c1nc2ccccn2c1C | ir: 17 6 3 12 46 73 81 25 31 42 22 15 16 5 2 9 12 5 2 9 11 4 2 9 10 4 2 9 9 4 11 12 19 6 4 11 9 4 4 12 9 4 23 100 97 18 12 13 9 3 6 12 9 2 8 13 8 0 8 18 10 3 8 13 6 3 14 30 21 12 15 15 9 9 22 15 19 4 9 13 6 5 8 10 4 4 15 16 3 5 13 12 13 40 50 44 16 6 18 15 15 8 11 8 3 5 10 7 2 7 13 8 2 10 39 24 10 20 14 11 1 8 15 9 6 11 10 9 9 18 20 8 5 10 31 55 93 39 11 7 6 8 10 12 17 18 20 13 20 19 11 3 5 12 24 47 7 9 8 4 12 10 7 2 5 10 6 2 5 11 6 1 6 11 5 1 6 10 5 1 6 10 5 2 7 9 5 2 7 9 4 3 7 9 4 3 8 8 3 3 8 8 3 4 9 8 3 4 9 7 2 4 9 7 2 5 9 6 2 5 10 6 1 5 10 6 1 5 10 6 1 6 10 5 2 6 9 5 2 6 9 5 2 7 9 4 3 7 9 4 3 8 8 4 3 8 8 4 3 8 8 3 4 8 8 4 5 10 9 6 7 11 8 4 6 10 9 3 7 11 9 7 10 18 37 24 15 42 50 36 100 80 29 8 12 10 6 5 9 11 5 3 8 9 5 4 7 8 4 3 7 8 4 4 8 7 4 4 8 7 3 4 8 7 3 4 8 7 3 5 9 6 2 5 9 6 2 5 9 6 2 6 9 5 2 6 9 5 2 6 9 5 3 6 8 5 3 6 8 4 3 7 8 4 3 7 8 4 4 7 7 4 4 7 7 4 4 8 7 3 4 8 7 3 5 8 6 3 5 8 6 3 5 9 6 2 5 9 6 2; 1HNMR: 88 88 dd 1H J 15 83 | 79 79 dd 1H J 15 79 | 77 77 ddd 1H J 13 70 80 | 69 69 ddd 1H J 13 69 82 | 45 44 q 2H J 63 | 27 26 s 3H | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(F)(F)CN)nc1 | ir: 4 2 2 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 5 2 1 1 1 2 7 3 3 7 2 1 1 1 1 1 3 2 2 1 1 2 1 0 6 9 13 2 7 2 5 4 8 9 4 5 26 25 18 5 1 2 3 15 49 10 17 1 3 1 9 7 5 7 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 4 3 6 6 3 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 4 8 8 8 10 10 6 6 2 2 2 5 6 7 8 11 7 5 4 3 1 1 1 1 1 1 2 2 3 8 3 2 2 1 1 1 2 4 31 7 3 1 2 1 0 1 2 1 0 1 2 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 1 1 1 1 1 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 1 2 3 2 1 1 2 2 1 3 3 7 5 5 2 2 1 2 2 1 2 1 2 1 3 5 7 12 19 5 5 4 6 100 21 36 85 2 2 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; 1HNMR: 83 82 q 1H J 10 | 75 74 m 2H | 39 38 tt 2H J 85 130 | 24 23 tt 2H J 37 85 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccccc1)C1c2ccccc2-c2ccccc21 | ir: 1 1 1 1 1 1 2 1 0 1 1 7 1 1 0 1 1 0 2 15 1 1 1 1 1 1 5 2 8 8 12 6 2 2 3 24 4 3 4 26 35 13 38 4 4 2 1 2 1 0 3 2 2 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 4 0 1 1 2 1 1 4 1 1 1 1 1 0 1 2 6 2 1 1 1 7 9 2 1 1 2 1 0 3 3 2 1 2 2 1 0 0 1 0 0 1 1 1 0 1 1 1 1 3 6 5 2 2 3 1 1 1 1 1 0 1 1 1 1 1 3 39 11 1 1 8 7 11 50 12 7 19 15 9 24 5 4 3 1 2 1 0 0 2 1 0 1 1 1 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 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 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 1 1 1 1 1 1 3 2 2 1 3 4 5 100 17 3 2 2 2 1 1 1 0 0 1 1 0 0 1 2 3 1 2 3 4 3 4 8 13 9 3 2 1 1 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 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; 1HNMR: 79 78 m 2H | 77 76 m 3H | 75 74 m 4H | 74 73 m 2H | 73 72 m 3H | 48 48 s 1H | 45 45 dt 2H J 9 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)C=Cc1cncc2ccccc12 | ir: 1 1 4 1 2 2 2 2 2 3 8 4 3 4 3 1 1 1 4 9 4 3 2 2 2 6 7 1 1 1 1 1 1 2 2 1 1 1 5 2 2 40 31 3 4 3 5 5 3 2 2 1 1 3 2 1 1 2 1 0 1 4 4 4 1 2 1 1 3 2 1 1 1 2 3 2 6 3 2 10 9 15 13 4 5 5 2 2 2 1 1 1 2 1 1 1 6 6 2 1 3 2 1 2 3 5 1 2 3 2 0 5 21 6 10 4 3 3 2 3 4 3 3 3 5 9 2 2 5 5 7 4 1 1 2 2 4 11 2 1 2 6 23 100 21 10 6 6 4 1 0 3 2 0 1 3 4 5 2 3 2 0 1 3 2 2 7 3 4 0 2 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 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 2 1 2 1 0 1 2 2 1 2 3 5 9 12 33 14 35 16 15 3 1 2 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 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 1 1 1 1 1 1 2 1 0 1 2; 1HNMR: 91 90 t 1H J 19 | 88 88 d 1H J 20 | 81 81 m 2H | 80 79 m 1H | 76 75 m 2H | 64 64 d 1H J 159 | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=[N+]([O-])C2 | ir: 3 4 5 3 4 4 4 3 3 4 3 2 3 5 4 4 1 4 3 2 2 2 4 2 2 3 3 4 2 3 2 2 2 2 2 2 2 2 3 3 3 6 17 4 2 3 2 2 2 4 2 2 5 20 24 16 10 6 6 5 6 3 3 3 2 2 2 3 5 4 4 2 2 2 4 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 3 2 3 2 2 2 6 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 2 3 3 3 4 2 1 2 9 3 2 2 2 2 2 2 6 7 2 3 5 2 2 8 9 20 17 76 14 5 16 5 4 2 3 2 3 29 4 2 2 2 4 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 2 2 2 1 2 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 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 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 4 3 4 20 17 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 5 5 2 2 2 2 2 1 1 2 3 0 6 100 2 3 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 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 1 2 1 1 1 2; 1HNMR: 85 84 t 1H J 9 | 82 81 d 1H J 90 | 77 76 d 1H J 25 | 75 73 m 5H | 73 72 ddd 1H J 15 78 101 | 67 67 s 2H | 59 58 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c2c(n3ccnc13)/C(=N/O)c1ccccc1-2 | ir: 20 17 3 7 4 3 1 4 6 12 6 6 7 7 5 18 15 11 4 4 5 4 7 4 5 4 3 13 20 4 4 5 14 16 5 4 4 1 3 9 13 0 67 38 3 5 3 4 3 2 3 4 4 2 3 4 3 3 6 5 3 2 3 5 4 3 5 11 4 3 12 11 3 2 13 6 3 2 5 3 3 2 5 4 3 4 4 6 12 3 3 13 100 11 11 8 17 11 20 14 5 24 6 7 3 28 28 10 2 4 7 8 4 4 6 3 0 6 37 5 9 7 5 4 2 4 5 3 5 8 4 3 2 21 15 10 7 5 4 4 7 22 5 3 3 8 23 14 7 5 4 3 5 4 4 1 2 5 4 15 2 8 31 5 3 2 3 4 2 4 8 3 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 2 1 3 4 2 2 3 3 2 2 3 4 3 2 3 4 2 2 3 4 2 2 4 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 3 2 3 5 3 2 3 5 6 4 11 9 9 3 8 84 35 73 56 10 6 3 7 29 11 2 4 3 2 2 3 4 2 2 4 5 7 9 10 12 18 24 7 6 4 3 3 3 2 2 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2; 1HNMR: 80 80 dd 1H J 16 75 | 79 79 m 3H | 75 75 m 3H | 74 73 td 1H J 15 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1ccc(-c2ccc(Br)cc2)cc1 | ir: 2 3 2 2 3 2 2 4 6 6 9 10 19 13 17 12 8 21 14 12 64 80 59 23 11 10 5 4 3 1 1 1 1 3 1 2 1 0 1 1 2 1 1 10 3 13 6 4 4 5 6 13 20 100 41 37 8 9 11 1 1 2 1 0 1 3 1 1 16 11 2 1 1 1 5 18 28 21 42 57 19 11 12 19 3 10 8 7 5 24 8 5 1 1 3 1 1 4 7 4 5 5 7 3 1 1 0 0 0 0 1 1 1 0 1 2 1 7 5 12 8 13 8 6 2 2 1 2 2 1 2 1 1 0 1 1 1 1 2 4 3 4 19 68 64 10 4 14 3 4 4 5 4 2 1 2 1 1 1 2 1 0 0 1 1 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 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 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 1 1 0 0 0 0 1 0 1 0 0 0 1 1 2 2 3 1 2 1 1 2 10 12 25 44 45 36 21 14 6 4 2 4 1 57 19 26 3 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; 1HNMR: 77 75 m 7H | 74 73 dt 2H J 8 82 | 36 36 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cc1ccccc1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1 | ir: 3 5 2 5 2 2 5 4 1 2 4 2 4 4 2 4 5 9 2 6 4 2 3 9 2 1 2 4 9 9 12 6 11 22 11 34 13 30 20 100 10 29 29 23 21 16 12 6 8 6 8 4 6 3 5 2 3 6 5 5 2 3 7 5 1 6 3 5 11 5 3 2 4 8 9 10 5 5 7 5 5 1 1 2 2 2 2 2 2 17 2 2 1 3 7 5 4 5 11 4 3 1 5 3 3 5 7 14 15 12 15 16 11 7 2 13 18 8 2 8 9 14 10 7 7 6 4 3 10 6 7 8 5 4 11 69 8 6 8 21 10 4 11 30 7 11 12 40 18 12 14 6 3 3 1 2 5 3 2 5 3 2 1 1 5 3 1 1 1 0 0 1 0 0 1 1 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 1 0 0 1 1 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 1 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 1 0 1 1 1 0 1 0 2 3 5 4 2 3 1 3 5 3 10 15 28 77 66 21 18 5 4 2 2 2 3 1 2 3 2 0 2 3 3 1 26 45 32 10 2 1 1 1 0 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 d 1H J 42 | 81 80 m 2H | 77 76 ddd 1H J 12 69 77 | 75 74 ddd 1H J 13 70 84 | 74 74 dq 1H J 7 42 | 73 72 m 10H | 43 42 ddd 1H J 8 51 154 | 41 40 ddd 1H J 8 51 152 | 39 38 qdd 1H J 38 60 85 | 37 36 ddd 1H J 63 91 128 | 36 35 m 2H | 35 34 ddd 1H J 63 91 128 | 31 30 m 1H | 31 30 m 2H | 28 27 ddt 1H J 9 84 128 | 21 20 m 2H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)c2c(I)cn(C)c2n1 | ir: 3 4 19 2 1 3 2 1 1 0 0 0 1 0 1 1 2 7 3 1 1 1 4 2 0 1 1 1 1 6 1 0 1 0 0 0 1 1 1 1 6 22 1 1 1 1 1 1 1 0 1 1 0 1 2 2 19 0 1 4 10 27 15 7 2 2 10 6 4 4 4 4 1 5 9 15 2 9 50 5 2 2 2 4 8 8 11 4 2 4 1 1 0 0 2 3 19 3 2 2 7 16 32 23 13 7 44 42 4 1 2 3 2 2 1 4 8 14 7 10 7 5 16 5 4 2 1 1 7 24 6 24 0 2 4 2 1 1 1 1 1 1 4 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 11 1 1 0 1 1 0 1 1 6 18 1 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 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 1 1 1 1 0 0 1 1 0 1 2 1 0 1 1 1 1 1 1 2 7 9 4 3 1 2 3 1 0 2 7 11 23 33 24 100 64 30 29 18 21 7 2 1 3 0 0 1 1 0 0 1 1 0 0 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 s 1H | 70 70 s 1H | 39 39 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)C(=NN(C)C)C(CC(OC)OC)CC2 | ir: 5 2 2 4 6 13 4 6 32 13 9 32 13 18 5 12 9 5 34 5 2 4 2 3 2 2 5 3 4 7 3 2 2 6 3 1 2 14 10 5 7 5 22 12 16 7 2 12 16 3 3 4 18 14 44 17 14 9 10 62 12 1 4 7 22 26 11 24 96 29 13 14 12 11 30 9 4 8 39 9 8 3 9 24 4 5 69 7 4 4 5 5 5 13 37 7 2 21 13 6 1 2 4 3 9 5 15 36 9 4 6 12 27 7 12 8 5 11 16 15 12 24 17 8 25 15 16 10 9 17 12 10 2 3 3 1 1 3 3 10 45 3 3 1 2 7 3 10 45 54 5 1 5 61 5 16 3 3 2 0 1 2 3 6 15 6 2 1 1 3 1 0 1 3 2 0 1 3 1 0 1 3 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 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 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 2 3 2 2 4 4 3 3 6 11 7 5 5 8 17 7 11 49 22 28 29 100 57 15 9 8 3 2 4 4 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 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 1 1 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 0 1 2 1 0 1 2 1 0; 1HNMR: 71 71 dd 1H J 27 84 | 71 70 dt 1H J 8 84 | 68 68 d 1H J 27 | 45 44 th 1H J 15 59 | 38 38 s 3H | 34 34 d 6H J 14 | 32 31 tt 1H J 61 77 | 30 29 dddd 1H J 8 57 84 148 | 28 28 dddd 1H J 9 57 84 150 | 26 26 s 5H | 23 22 ddd 1H J 57 77 136 | 22 21 ddt 1H J 59 82 118 | 20 19 ddd 1H J 57 77 136 | 19 18 ddt 1H J 60 84 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C(C)=O)ccc2oc(C(=O)O)c(C)c12 | ir: 1 2 2 1 1 2 2 2 2 2 4 4 2 6 6 2 2 2 3 3 5 10 30 43 14 7 31 9 2 2 2 3 2 2 2 1 1 2 2 2 2 7 9 2 1 1 1 1 1 1 1 1 2 4 15 12 3 2 1 2 2 1 1 1 1 2 2 2 3 5 4 4 2 2 2 3 6 7 44 17 1 1 1 1 1 1 1 2 3 3 13 13 3 3 3 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 2 2 3 4 3 2 1 2 2 5 26 15 2 6 2 2 2 3 4 6 6 2 2 2 1 2 2 2 1 3 3 1 2 3 2 1 2 2 5 5 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 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 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 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 2 1 1 1 1 1 1 1 2 2 3 2 5 3 3 3 16 7 1 3 3 1 0 2 7 38 100 26 5 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 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; 1HNMR: 78 78 d 1H J 84 | 76 75 d 1H J 84 | 40 39 s 2H | 26 26 d 6H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCCCCCC1CCC1 | ir: 3 3 3 2 1 2 1 5 3 2 2 2 1 1 1 2 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 3 3 3 3 2 1 2 4 2 1 3 1 1 1 2 7 2 3 2 2 2 3 5 6 3 5 13 9 6 5 3 3 3 5 3 2 3 5 5 1 1 4 4 4 6 13 9 26 45 100 65 35 41 87 68 15 6 21 14 7 10 9 5 21 17 23 23 7 3 5 10 18 28 10 8 9 9 4 6 2 5 10 4 6 5 5 3 1 1 2 1 1 2 7 2 15 4 8 4 4 1 1 1 1 1 0 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 0 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 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 0 1 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3 5 6 10 10 6 9 12 13 12 9 12 15 20 13 20 17 2 2 2 4 3 20 40 29 12 3 2 4 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 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; 1HNMR: 36 35 q 2H J 58 | 27 27 t 1H J 59 | 17 15 m 7H | 14 12 m 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(O)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C | ir: 1 1 2 1 2 4 5 18 11 13 11 10 13 30 35 19 20 27 7 10 4 60 16 11 4 3 2 0 2 3 2 4 2 2 2 3 3 4 1 1 1 2 4 2 2 2 1 1 1 4 2 1 2 3 6 26 8 2 3 2 1 2 5 8 8 6 1 3 4 3 3 8 5 3 2 4 6 9 8 10 4 6 15 38 16 8 7 6 5 18 19 4 2 2 2 1 3 3 7 10 11 4 1 1 2 2 5 8 8 2 3 2 2 2 0 2 2 1 1 2 4 2 2 2 3 3 3 2 3 2 1 1 1 2 3 1 1 2 3 2 3 5 3 15 5 4 5 11 11 4 1 2 3 2 0 1 1 0 0 1 2 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 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 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 2 2 1 1 1 1 1 1 2 2 1 1 2 1 2 2 3 1 4 6 6 7 16 8 4 2 1 3 5 26 100 28 31 10 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 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; 1HNMR: 100 99 s 1H | 76 75 s 1H | 73 73 m 2H | 71 71 m 2H | 68 68 s 1H | 64 64 s 1H | 40 39 m 1H | 23 22 m 5H | 22 22 s 3H | 21 20 dtd 1H J 66 82 136 | 19 18 dtd 1H J 66 83 136 | 17 13 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(NC2CCCC2)nc1 | ir: 7 24 19 12 4 8 12 8 5 11 18 16 4 11 15 4 2 7 10 5 1 9 12 4 2 8 16 7 2 10 9 1 2 10 8 4 9 100 36 6 6 15 8 2 4 9 6 1 4 10 6 1 13 19 29 4 5 12 7 5 9 12 5 0 6 10 4 1 6 19 13 1 6 11 5 4 8 9 5 2 7 8 2 2 8 8 3 4 9 8 2 4 10 15 6 3 8 7 1 6 13 7 2 4 9 8 5 12 16 15 12 16 16 7 3 7 11 6 3 6 10 8 12 17 14 13 4 11 14 6 3 8 9 4 2 8 12 18 23 55 32 37 9 8 8 3 3 9 7 12 39 27 14 3 4 9 7 2 21 50 19 7 7 9 6 1 4 9 5 0 4 9 5 0 5 8 4 1 5 8 5 5 11 31 3 0 6 8 3 1 6 8 3 1 6 7 2 2 7 7 2 2 7 6 2 3 7 6 1 3 8 6 1 3 8 5 1 4 8 5 1 4 8 5 0 4 9 5 0 5 9 4 0 5 8 4 1 5 8 4 1 5 8 3 1 6 7 3 2 6 7 3 2 6 7 3 3 7 7 2 3 7 6 2 3 8 6 2 3 8 6 2 4 11 7 2 7 11 7 2 6 10 6 10 17 9 23 15 12 10 7 2 11 11 5 2 6 9 4 2 6 7 4 4 7 8 10 12 14 21 32 56 53 52 11 5 8 8 3 4 8 7 3 5 8 7 3 4 7 5 1 4 8 5 1 4 8 5 1 4 8 5 1 5 8 4 1 5 8 5 1 5 7 4 2 5 7 4 2 6 7 3 2 6 7 3 3 6 6 3 3 6 6 3 3 6 6 2 3 7 6 2 3 7 5 2 4 7 5 2 4 7 5 2 4 7 5 1 4 8; 1HNMR: 88 87 d 1H J 20 | 81 80 dd 1H J 18 82 | 69 69 d 1H J 83 | 58 58 d 1H J 68 | 38 37 tdt 1H J 24 52 77 | 20 19 m 2H | 17 16 ddddd 6H J 32 53 98 109 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc(N[C@@H]2COC[C@H]2O)c(CC)nc1Br | ir: 2 3 1 1 3 3 0 1 7 4 2 1 1 1 2 7 6 5 6 3 3 5 7 11 14 8 1 2 3 3 2 1 1 1 1 1 1 0 1 1 1 0 1 1 2 1 1 2 1 1 1 6 1 0 0 1 0 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 3 8 2 0 1 1 3 1 0 0 0 0 1 0 1 1 2 5 3 6 2 28 9 3 1 2 3 3 6 1 2 1 2 1 2 2 3 1 1 1 1 3 6 4 3 1 3 2 4 5 4 4 8 3 2 2 1 1 1 1 1 7 4 1 3 16 10 4 1 1 1 1 1 5 0 0 4 1 0 0 0 1 2 12 0 1 1 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 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 1 0 0 1 1 1 0 0 1 1 1 1 1 2 2 1 4 2 1 1 1 0 1 2 15 100 22 3 1 2 1 1 1 1 1 1 0 0 1 2 2 1 2 4 30 32 5 2 1 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; 1HNMR: 64 64 d 1H J 90 | 45 44 dddt 1H J 18 36 64 90 | 43 42 dddt 1H J 16 31 48 64 | 42 41 d 1H J 49 | 40 40 dd 1H J 18 113 | 40 39 m 1H | 37 37 dddd 2H J 17 35 80 112 | 29 28 dq 4H J 77 165 | 15 14 t 3H J 77 | 13 13 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(OC)c(-c2c(F)ccc3c(N)c4c(nc23)CN(C2CC2)C4=O)c1 | ir: 2 3 1 1 1 2 2 3 3 3 4 5 3 3 3 3 4 3 9 14 3 3 6 5 3 6 6 5 4 4 2 2 3 2 3 3 3 3 2 3 6 12 22 15 4 2 4 4 4 4 10 27 9 13 10 3 4 5 3 2 2 3 4 8 8 8 16 3 2 2 3 4 4 4 2 2 2 1 2 2 2 2 4 5 10 2 3 9 5 2 2 2 1 1 1 2 5 2 2 1 1 2 7 5 1 1 1 1 1 2 6 3 1 1 1 2 2 3 2 1 1 1 1 1 3 14 4 4 2 4 2 1 1 4 1 1 1 1 2 2 3 3 6 4 4 31 17 3 3 17 12 5 10 11 15 23 5 0 1 29 100 12 4 3 9 8 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 2 2 1 1 1 2 6 3 3 4 4 16 16 16 6 3 4 2 3 3 1 1 1 1 1 1 3 2 2 1 99 13 1 1 1 1 1 1 1 2 4 7 41 18 2 1 1 2 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 1 1 1 1; 1HNMR: 81 80 dd 1H J 49 90 | 75 74 dd 1H J 90 103 | 74 74 s 2H | 71 70 dd 1H J 20 27 | 70 70 d 1H J 85 | 69 69 dd 1H J 28 84 | 47 47 s 2H | 40 39 p 1H J 57 | 40 39 s 3H | 39 38 s 2H | 13 12 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(F)c(F)c1CCN | ir: 2 4 4 3 3 3 3 2 3 2 1 2 2 1 2 2 1 2 1 1 2 1 2 2 1 2 2 2 4 1 2 1 1 1 1 2 1 1 3 5 2 3 2 1 1 4 3 5 5 9 3 5 4 61 31 8 4 13 8 32 32 11 17 5 7 17 9 2 8 4 9 23 32 29 33 26 26 13 11 2 13 18 12 5 3 3 2 2 3 2 1 1 2 4 2 3 4 8 2 1 2 2 2 3 11 2 0 1 2 1 0 5 6 5 3 2 7 6 4 4 8 11 13 20 17 9 7 8 11 8 18 57 83 40 75 17 10 7 5 1 3 17 24 15 4 2 8 6 2 1 1 1 5 10 1 0 1 2 2 6 8 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 1 1 0 1 1 0 0 1 0 1 1 1 2 1 2 2 2 1 3 6 2 1 3 1 5 14 9 6 11 32 37 7 6 8 5 4 4 2 4 6 10 20 28 26 44 63 36 9 7 12 15 100 96 7 3 4 2 3 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 0 1 0 1 1 1 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; 1HNMR: 73 72 td 1H J 48 100 | 67 66 dd 1H J 48 101 | 41 40 q 2H J 63 | 32 31 tt 2H J 50 66 | 30 29 q 2H J 49 | 21 21 t 2H J 65 | 15 14 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C#N)ccc1-c1cnn(-c2ccc(C(=O)NCCC3CCCN3C)cn2)c1O | ir: 8 11 5 9 7 8 4 3 3 10 5 3 1 3 3 2 2 11 1 1 1 1 1 1 1 3 5 0 1 1 1 1 1 4 3 4 2 2 4 2 6 3 4 8 5 5 3 1 2 4 2 1 2 1 3 20 24 6 8 1 23 23 8 8 17 5 6 2 4 6 8 24 19 4 4 2 2 3 2 7 16 7 7 11 7 9 5 5 9 7 3 16 9 11 3 5 4 2 1 1 3 5 9 13 11 20 5 12 35 8 5 6 1 4 12 12 5 13 9 8 4 6 8 8 4 10 5 4 9 8 2 6 6 3 1 1 3 2 1 3 4 2 11 18 35 27 13 10 12 4 1 1 1 8 9 15 2 1 1 1 2 0 1 1 1 1 12 0 1 1 1 1 0 0 1 1 0 0 0 1 0 0 1 2 0 0 0 1 0 0 0 1 0 0 0 0 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 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 4 2 4 6 9 7 10 10 9 5 7 8 13 24 51 26 39 30 38 8 3 0 3 5 21 100 10 1 2 3 1 1 1 1 1 2 1 1 3 4 20 11 4 6 4 4 2 1 1 1 1 1 1 1 0 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 0 0 0 0 0 0 0 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: 90 90 m 2H | 84 84 s 1H | 83 83 dd 1H J 20 84 | 81 80 d 1H J 85 | 79 79 t 1H J 55 | 76 76 dd 1H J 22 68 | 75 75 m 2H | 34 33 dq 1H J 54 137 | 32 31 dq 1H J 54 135 | 29 28 m 2H | 24 24 s 3H | 22 22 d 3H J 15 | 21 19 m 3H | 18 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4cccc(Br)c4)c(F)c3)c2cc1OC | ir: 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 2 2 1 1 1 1 1 2 2 3 3 2 2 2 0 2 2 2 1 2 2 2 1 2 4 2 1 1 9 22 8 3 11 19 21 14 2 9 7 13 1 2 6 3 3 1 1 1 2 2 5 5 2 1 2 1 4 4 2 1 1 1 3 2 1 0 0 0 0 0 1 3 1 1 0 1 0 1 1 3 2 1 2 11 17 1 1 1 1 0 1 0 0 0 0 1 0 0 2 1 1 3 2 3 5 1 2 6 1 2 2 1 0 0 0 0 0 0 1 9 2 1 3 3 1 0 2 1 9 15 21 7 8 69 64 23 8 11 16 5 1 2 2 1 2 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 3 5 100 8 9 1 3 1 2 1 1 2 1 0 1 0 1 0 1 1 1 1 1 2 6 7 46 12 6 1 1 2 1 1 0 0 0 0 0 0 0 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; 1HNMR: 86 85 d 1H J 49 | 80 80 t 1H J 22 | 79 78 m 2H | 77 77 ddd 1H J 11 21 80 | 77 76 s 1H | 75 74 t 1H J 81 | 74 74 s 1H | 70 69 m 2H | 69 68 dd 1H J 21 97 | 39 39 s 3H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cc(NCCc2ccccc2)cn1Cc1ccc(F)cc1 | ir: 1 4 2 4 4 6 10 7 5 3 11 5 5 4 1 3 2 3 1 2 3 1 3 3 6 3 2 2 1 2 3 4 2 5 9 3 2 2 2 4 13 4 2 5 1 1 1 2 2 5 8 3 2 1 2 8 4 8 4 2 1 1 1 1 1 1 3 6 7 9 17 5 4 1 6 4 5 3 5 1 0 0 0 0 1 2 4 4 2 2 1 1 1 2 1 2 1 4 2 2 6 17 4 1 3 14 3 1 1 1 1 1 2 1 1 1 1 5 3 2 2 3 7 4 2 5 1 2 2 1 3 1 1 4 3 9 2 1 1 2 2 2 6 39 49 28 11 9 38 20 4 4 4 3 1 4 1 1 1 1 4 29 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 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 0 0 0 1 1 1 1 1 0 1 1 1 2 1 1 0 1 3 2 2 3 18 25 100 16 7 17 10 3 1 3 4 1 0 1 1 0 1 1 1 1 1 1 2 4 19 8 14 17 8 7 2 2 3 2 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 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 0 0 0 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 7H | 72 71 dt 1H J 9 19 | 71 70 m 2H | 66 66 d 1H J 16 | 55 54 m 3H | 37 36 td 2H J 41 51 | 29 29 m 2H | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc[nH]c(=O)c1)c1ccc(C(F)(F)F)cc1F | ir: 9 7 4 2 0 7 10 3 1 2 2 1 2 6 3 4 6 3 3 5 9 4 5 6 15 37 26 4 2 5 7 1 4 6 18 10 5 3 2 4 4 9 8 2 1 4 3 4 19 20 10 7 12 52 100 94 11 5 6 5 3 3 9 3 3 2 2 7 15 3 3 3 2 2 20 17 4 6 7 7 6 5 8 4 4 3 3 2 7 14 5 3 3 4 6 13 31 4 38 29 16 5 0 7 50 6 12 3 2 2 1 2 6 61 2 2 4 2 3 4 17 5 1 3 13 12 9 15 8 2 1 2 3 2 1 4 16 8 3 3 2 2 2 3 4 11 68 47 10 3 36 27 13 62 89 97 24 3 6 13 23 13 9 22 6 1 1 3 2 1 2 2 2 1 2 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 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 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 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 3 2 2 2 4 4 11 9 15 84 72 50 36 20 4 5 9 15 12 39 47 2 5 6 2 0 2 6 4 1 4 6 8 24 24 30 21 15 5 4 3 3 3 2 2 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 1 1 2 2 2 2 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 2 1 1 2; 1HNMR: 80 79 dd 1H J 51 107 | 78 77 dtd 1H J 14 26 107 | 76 75 m 3H | 61 61 dd 1H J 13 68 | 61 60 d 1H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CC2CNCC2C1 | ir: 2 2 3 1 1 1 1 1 0 1 0 2 3 1 1 2 2 2 1 1 1 1 1 2 3 7 1 1 1 1 1 1 1 4 1 2 1 1 2 1 2 1 1 2 1 1 2 3 1 1 0 0 0 0 1 1 1 1 2 2 2 1 1 1 2 2 2 2 3 2 2 1 1 1 1 0 0 0 1 3 1 0 0 0 0 0 0 1 2 1 1 1 2 2 1 1 1 1 7 7 2 1 1 3 0 4 3 2 3 6 3 2 2 2 3 6 1 2 4 3 3 3 2 3 2 2 2 1 0 1 1 2 2 1 1 6 2 1 1 0 0 0 0 0 1 1 5 5 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 1 1 2 6 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 7 10 100 27 8 3 3 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; 1HNMR: 50 50 s 2H | 38 37 dt 2H J 10 119 | 35 34 dt 2H J 10 119 | 31 30 ddt 2H J 9 42 121 | 29 28 ddt 2H J 9 42 121 | 23 22 dp 2H J 9 18 | 22 22 s 2H | 22 21 p 1H J 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCCN(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C | ir: 12 6 3 3 2 1 1 2 4 3 3 3 8 5 2 2 2 1 1 2 2 1 4 3 2 1 2 3 3 1 2 2 6 3 18 20 9 12 3 2 2 1 1 3 1 1 1 2 1 0 1 2 2 0 1 2 1 0 2 2 2 2 3 3 2 1 2 3 2 3 4 3 3 2 2 2 1 1 1 1 1 0 1 1 0 0 1 1 1 1 2 2 1 1 2 1 1 2 3 2 1 1 4 3 1 3 9 2 2 1 3 3 1 2 2 2 1 2 4 3 3 5 4 3 4 2 2 5 3 5 7 6 2 5 3 3 2 2 2 2 1 1 2 3 9 100 14 2 2 9 5 1 1 9 4 0 1 2 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 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 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 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 0 1 4 2 1 5 5 18 3 3 3 2 1 2 2 2 1 2 3 2 1 1 2 1 1 1 2 1 1 1 3 5 2 3 7 14 10 2 2 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 0 1 1 1 0 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; 1HNMR: 73 73 s 1H | 58 57 m 1H | 52 51 ddt 1H J 13 24 165 | 49 48 m 1H | 35 34 td 2H J 9 63 | 24 23 qt 3H J 15 65 | 15 14 s 8H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1S(=O)(=O)OCCC1CCCC1 | ir: 5 3 2 6 5 6 7 7 17 9 10 11 16 7 8 6 10 16 3 5 3 2 1 3 3 1 1 3 3 1 1 3 3 3 5 4 3 1 4 5 15 55 26 18 11 7 10 6 7 6 5 4 3 0 2 5 3 0 3 5 3 1 3 11 10 46 10 11 11 28 15 5 2 1 8 7 2 1 3 4 0 7 9 13 8 50 100 32 11 5 9 7 3 2 3 3 3 2 3 3 5 9 6 4 3 7 6 4 2 6 9 4 4 5 5 3 1 4 5 3 3 3 3 2 1 3 4 3 1 3 3 2 2 3 4 4 19 9 6 2 4 17 4 3 2 3 3 2 7 33 4 1 2 4 3 1 2 4 6 3 3 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 3 3 1 1 3 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 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 3 2 2 4 3 1 3 4 3 2 3 5 4 1 5 11 13 10 17 38 27 6 5 2 2 2 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 1 2 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 2 2 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 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 78 77 m 1H | 75 74 m 2H | 74 73 m 1H | 42 41 t 2H J 65 | 26 25 s 2H | 17 16 ddq 1H J 47 59 107 | 16 15 m 6H | 15 14 m 2H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1COC(CBr)O1 | ir: 18 9 11 69 20 9 6 33 39 9 2 11 16 7 4 39 22 7 3 12 15 6 18 13 15 5 4 13 14 4 4 14 13 4 7 57 16 4 7 16 12 3 7 21 100 1 7 17 11 1 9 17 10 1 11 33 21 0 10 22 17 3 11 24 44 24 26 24 27 8 13 17 7 2 29 94 24 7 35 46 9 7 12 13 6 5 13 16 6 13 20 14 5 10 13 12 17 63 30 13 4 8 16 19 6 11 22 16 3 9 16 17 9 14 26 30 9 16 23 21 6 24 28 23 64 22 20 12 4 11 15 7 14 15 15 7 5 12 13 6 5 13 13 5 5 13 12 4 6 13 12 4 6 14 11 4 7 14 11 3 7 15 10 3 8 15 10 2 9 16 9 2 9 16 8 2 9 15 8 3 10 15 8 3 10 14 7 4 11 14 7 4 11 13 6 5 12 13 6 5 12 12 5 6 13 12 5 6 13 11 4 7 14 11 4 7 14 10 3 8 15 10 3 8 15 9 2 9 16 9 3 9 15 8 3 10 14 8 4 10 14 7 4 10 14 7 5 11 13 6 5 12 13 7 6 12 13 6 6 12 12 5 7 14 11 5 9 13 11 6 11 15 12 11 24 36 21 8 10 22 19 11 29 29 53 5 10 16 9 3 9 15 8 4 10 14 8 4 10 13 7 5 11 13 7 5 11 12 6 5 11 12 6 6 12 12 6 6 12 11 5 7 12 11 5 7 13 10 5 8 13 10 4 8 14 9 4 8 14 9 4 9 14 9 4 9 14 8 4 9 13 8 4 10 13 8 5 10 13 7 5 11 12 7 6 11 12 7 6 11 11 6 6 12 11 6 7 12 11 6 7 12 10 5 8 13 10 5 8 13 10 5 8 13 9 4 9 13 9 4; 1HNMR: 53 53 t 1H J 9 | 40 39 dd 1H J 31 112 | 39 39 dqq 1H J 15 31 60 | 37 37 dd 1H J 31 112 | 36 36 dd 1H J 7 115 | 34 33 dd 1H J 7 117 | 18 17 dqd 1H J 43 74 132 | 15 14 dqd 1H J 44 75 132 | 10 9 td 3H J 16 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Cl)c(C(F)(F)F)nn1-c1cc(OS(C)(=O)=O)c(Cl)cc1F | ir: 5 6 7 7 11 18 16 6 4 5 6 6 4 4 3 3 3 3 3 2 2 3 4 3 10 4 5 3 3 5 5 3 2 3 4 7 3 3 3 3 3 6 3 2 3 3 3 3 4 4 26 6 4 0 7 2 3 12 5 3 3 3 4 3 4 4 4 20 14 28 6 2 36 7 6 6 4 3 3 6 6 3 4 4 4 3 33 27 100 23 7 3 6 4 3 2 5 5 16 7 28 31 18 5 5 3 2 2 4 3 4 3 6 3 1 3 6 3 2 3 9 7 15 4 12 7 5 6 5 3 2 3 4 5 2 5 4 2 2 15 4 2 2 4 6 2 2 4 4 9 3 7 10 4 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 2 4 3 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 5 3 2 2 3 3 2 3 4 4 3 4 5 16 51 15 11 8 70 14 6 4 2 3 4 3 2 3 3 2 2 3 3 2 2 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3; 1HNMR: 75 75 d 1H J 122 | 75 74 d 1H J 43 | 32 32 s 3H | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCCCCCCC(=O)OCCO)OCCO | ir: 2 5 3 2 1 3 3 1 3 4 5 3 6 2 3 2 3 2 2 4 3 3 3 6 3 4 3 3 4 3 2 2 6 4 14 5 8 3 3 2 3 5 2 0 5 6 2 1 1 6 4 4 5 3 1 1 1 1 1 1 1 3 2 2 6 3 1 1 1 5 3 1 1 1 0 1 1 1 2 3 1 1 1 7 17 35 100 57 12 6 3 4 14 17 7 4 2 2 1 5 7 4 1 1 3 2 1 3 10 6 8 3 7 3 3 3 4 4 4 6 9 4 6 5 4 4 3 2 3 2 6 3 1 1 3 2 1 0 1 1 1 0 0 9 31 27 3 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 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 1 0 0 0 0 1 1 2 3 4 3 5 3 1 1 1 1 2 5 12 1 1 1 0 0 0 0 1 0 2 6 5 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: 43 42 t 4H J 50 | 39 38 dt 4H J 50 64 | 35 35 m 2H | 23 22 t 4H J 85 | 16 15 tt 4H J 74 85 | 13 12 m 3H | 13 13 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)n1nc(CBr)c2ccccc21 | ir: 3 5 2 4 8 17 12 9 12 18 34 47 0 7 10 6 10 5 8 26 7 4 4 4 6 5 3 3 4 3 3 3 7 11 7 5 4 3 7 8 5 9 35 67 5 5 10 3 3 4 3 2 3 3 3 6 14 6 3 3 3 4 7 3 3 3 3 3 4 14 4 2 3 5 11 7 2 2 3 3 2 3 3 4 7 3 3 4 3 3 3 4 7 10 4 4 5 5 5 4 5 6 3 16 4 5 12 12 3 3 4 3 3 6 13 7 3 9 9 7 13 33 9 5 8 17 51 41 15 34 26 12 8 4 3 3 4 19 4 2 100 4 6 9 40 13 5 3 2 3 5 4 2 7 54 31 8 3 3 4 7 33 3 4 3 1 2 3 3 2 2 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 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 2 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 4 7 5 4 3 4 5 4 5 4 6 6 7 18 34 13 24 40 56 13 6 4 3 3 3 4 3 2 3 3 3 2 2 3 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 82 82 dd 1H J 14 75 | 79 79 dd 1H J 13 79 | 75 75 td 1H J 12 72 | 73 72 ddd 1H J 14 71 79 | 46 46 s 2H | 16 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1 | ir: 4 3 1 6 8 2 4 6 3 3 7 11 3 3 4 4 9 5 3 2 2 2 1 1 2 1 3 2 3 2 8 29 9 5 12 18 27 100 26 73 55 6 3 3 4 21 14 8 22 2 5 2 2 5 2 4 6 5 9 6 4 6 1 2 1 2 2 3 2 9 6 3 1 1 2 14 14 16 8 6 8 92 23 31 43 16 13 4 1 2 2 3 14 23 3 1 0 5 5 2 2 3 4 13 5 2 1 5 10 5 11 6 7 4 14 4 8 12 31 13 10 16 4 3 1 3 2 10 5 9 8 20 5 2 1 1 1 0 1 1 2 2 1 4 6 29 53 15 5 4 4 2 5 5 4 2 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 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 1 1 1 1 1 1 1 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 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 3 5 3 3 3 3 3 4 6 8 12 6 2 3 5 7 46 59 37 2 0 4 20 74 47 2 3 1 3 2 1 1 2 2 6 4 12 5 7 40 18 3 3 2 3 2 4 1 1 3 2 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 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 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 74 74 dd 2H J 18 38 | 71 70 d 1H J 84 | 70 70 m 4H | 44 44 s 1H | 41 40 ddd 1H J 31 41 86 | 31 30 m 2H | 30 30 m 1H | 30 29 ddd 2H J 48 74 119 | 28 28 dd 1H J 32 116 | 21 20 h 1H J 41 | 19 18 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. |
CCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)NCc1ccccc1 | ir: 11 6 7 5 15 5 3 1 3 14 2 3 3 1 0 1 4 2 6 4 8 2 1 6 24 14 5 6 9 6 18 11 6 6 22 4 9 35 9 9 72 53 26 26 7 5 9 5 14 6 4 5 6 26 41 20 5 1 3 3 1 0 2 2 2 7 15 3 29 6 4 4 4 2 1 1 1 2 6 2 2 2 4 2 1 2 13 3 3 7 5 4 31 24 5 4 4 16 20 16 100 6 3 3 0 1 2 2 1 2 3 8 30 51 12 4 8 10 7 7 12 11 10 24 6 8 16 27 8 4 1 3 2 4 15 10 2 2 2 3 5 15 19 10 11 23 28 22 22 14 19 35 71 31 11 3 1 1 1 2 1 4 2 1 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 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 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 2 6 3 5 2 4 3 3 3 4 27 24 16 42 57 69 14 6 6 1 3 2 2 1 1 2 3 1 0 1 3 2 2 9 17 4 8 5 7 41 24 35 7 4 1 2 1 1 1 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 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 76 m 2H | 75 74 ddt 1H J 15 35 75 | 74 72 m 3H | 73 73 s 2H | 61 61 t 1H J 60 | 44 43 m 4H | 34 33 q 2H J 72 | 13 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2nn(C)c3nc(N)nc(NCc4ccccc4)c23)cc1F | ir: 2 5 5 8 7 7 2 7 21 23 5 10 9 5 5 14 9 7 4 9 8 6 8 5 9 5 3 10 5 4 10 7 4 3 2 4 3 5 5 8 48 48 50 41 21 10 7 2 5 3 7 1 3 4 9 11 3 3 4 3 2 2 2 4 2 7 4 2 5 8 2 1 3 6 2 1 1 2 2 2 1 2 2 4 2 1 2 3 7 6 3 2 2 1 1 2 5 4 8 2 2 2 1 1 1 1 1 2 2 4 2 2 4 6 4 2 1 3 2 6 4 4 6 2 2 4 7 5 12 3 2 2 3 4 5 12 3 26 13 41 39 11 23 36 42 14 64 12 5 2 39 10 9 7 37 5 7 12 3 17 5 1 2 2 1 0 1 2 1 0 1 2 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 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 2 3 2 9 2 8 35 17 16 4 4 2 1 3 2 3 3 2 2 3 4 3 7 10 24 15 9 10 9 14 13 79 10 7 5 4 4 100 3 5 2 0 1 3 2 0 1 2 1 0 1 2 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 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; 1HNMR: 77 76 t 1H J 53 | 76 75 dd 1H J 21 98 | 75 74 dd 1H J 22 121 | 74 72 m 6H | 71 71 dd 1H J 47 99 | 62 61 s 2H | 49 48 dt 2H J 9 54 | 41 41 s 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc2c1c1c(O)cccc1n2Cc1ccccc1 | ir: 4 1 1 1 3 2 1 1 2 3 5 1 1 1 1 1 3 2 1 3 4 2 4 9 5 9 9 5 9 10 3 4 3 5 4 2 2 3 4 3 5 7 5 3 5 2 4 36 3 1 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 2 2 1 1 1 2 1 1 2 2 3 9 3 3 1 1 2 1 3 3 4 4 3 7 20 4 6 4 7 7 16 8 4 6 5 1 1 1 1 1 1 1 1 5 3 1 0 2 1 1 2 2 3 11 0 1 1 2 1 2 6 4 1 2 3 9 3 2 8 12 6 11 2 23 6 37 4 3 2 2 2 1 2 1 1 1 1 6 8 3 2 1 1 1 1 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 1 0 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 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 1 1 1 1 1 2 2 6 10 8 100 32 10 38 20 13 10 5 2 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 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 0 0; 1HNMR: 94 93 s 1H | 79 78 m 2H | 75 75 dd 1H J 13 64 | 73 72 m 3H | 73 73 s 3H | 72 72 dd 1H J 67 74 | 72 71 dd 1H J 64 79 | 67 67 dd 1H J 13 79 | 58 58 s 2H | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1CCCC(NC(=O)Nc2ccc(Cl)c(S(N)(=O)=O)c2O)C1 | ir: 10 8 13 7 11 7 9 12 5 6 6 5 9 8 6 7 7 6 7 5 9 11 16 9 15 8 8 8 9 10 9 9 5 7 4 7 13 4 14 12 17 10 16 14 71 52 21 29 20 11 13 4 7 28 71 14 11 4 3 7 8 11 9 6 5 2 6 14 20 16 5 11 5 6 6 5 6 11 7 7 19 14 43 22 32 26 51 43 43 24 20 9 29 32 18 23 14 19 54 46 31 17 15 8 6 10 3 53 35 13 9 15 14 11 18 15 0 29 41 26 33 21 9 7 4 7 6 8 10 4 6 4 6 4 4 6 7 9 4 4 8 3 5 11 11 10 39 14 9 12 27 30 8 8 5 5 4 4 3 3 3 3 3 3 3 3 3 3 2 2 3 2 3 3 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 2 2 2 2 2 2 2 3 2 3 3 2 3 2 2 2 3 3 3 2 2 2 2 2 2 2 2 3 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 2 3 2 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 4 4 4 5 6 7 6 7 13 10 11 10 30 28 61 42 24 29 14 11 7 7 6 4 2 4 4 4 6 8 12 15 43 18 12 34 85 100 47 17 8 8 5 7 4 4 3 3 3 4 3 3 2 3 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; 1HNMR: 99 99 s 1H | 89 89 s 1H | 79 79 s 2H | 76 76 d 1H J 81 | 74 73 d 1H J 81 | 65 64 d 1H J 79 | 38 37 m 2H | 34 33 d 3H J 14 | 20 19 dt 1H J 62 141 | 19 15 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCOc1cc2c(c(Cl)c1Cl)C(=O)C(C1CCCC1)CCC2 | ir: 1 2 5 3 2 3 3 4 2 3 6 7 5 16 9 17 10 5 4 8 5 7 6 12 5 5 5 3 2 8 3 3 3 4 5 19 20 13 9 6 4 8 36 6 5 4 3 1 5 9 4 4 13 7 3 3 15 27 24 21 7 17 8 9 7 18 15 31 11 29 83 8 5 10 7 6 18 4 3 2 2 2 3 4 4 3 2 2 3 3 2 6 3 5 4 3 2 5 4 14 32 12 12 8 32 14 3 7 30 13 3 5 9 11 7 16 5 6 4 6 5 5 7 12 15 9 16 12 8 18 7 6 6 4 13 4 6 4 3 4 4 4 14 53 3 4 3 3 3 3 100 4 3 1 2 4 3 0 2 47 9 4 3 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 3 8 3 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 3 2 2 2 3 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 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 3 3 2 3 3 3 5 6 6 12 18 16 7 12 8 10 6 5 53 22 12 13 24 10 8 5 3 3 4 2 2 2 3 2 1 2 3 2 2 2 2 2 2 2 3 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 2 3 2 2 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 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; 1HNMR: 67 67 d 1H J 9 | 50 49 s 2H | 30 28 m 3H | 23 22 dp 1H J 49 88 | 20 18 m 2H | 18 17 m 1H | 17 14 m 7H | 14 12 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOc1ccc(C=O)cc1OCCOC | ir: 1 2 4 4 1 2 3 2 2 3 4 4 1 2 3 2 2 4 4 2 1 2 3 3 3 4 3 1 2 7 3 1 1 2 3 2 1 3 5 9 3 3 5 4 2 3 2 1 3 7 4 3 20 65 100 16 4 4 3 10 16 8 9 3 2 14 19 15 19 17 10 3 7 4 4 1 4 5 6 6 4 3 1 1 2 2 1 2 15 27 12 3 2 3 6 3 3 2 1 1 5 6 5 3 17 14 1 1 3 2 1 4 9 4 1 2 4 5 2 3 4 4 5 9 22 4 1 2 4 1 1 2 2 1 1 2 2 1 1 2 2 3 16 20 2 1 1 27 33 4 3 2 2 1 1 3 2 0 1 2 1 0 2 5 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 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 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 3 5 1 2 5 5 3 4 4 2 0 1 3 2 7 17 13 20 27 11 7 4 2 2 2 1 2 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 99 99 s 1H | 75 75 dd 1H J 19 87 | 74 74 d 1H J 20 | 70 69 d 1H J 86 | 43 42 td 4H J 39 49 | 38 37 t 4H J 49 | 34 34 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccncn2)no1 | ir: 7 3 3 3 2 2 3 2 1 6 11 3 2 3 2 2 2 2 3 2 2 2 2 4 7 6 3 2 2 2 3 3 5 8 25 4 4 4 4 2 4 7 2 3 9 19 3 3 2 3 3 3 5 13 25 5 3 3 8 6 3 2 16 4 4 11 9 15 12 10 16 41 23 17 6 4 3 3 2 3 3 4 2 4 6 10 11 29 17 8 5 3 6 5 13 12 5 7 8 3 3 2 3 4 3 2 4 9 6 4 12 4 9 2 2 2 4 2 3 7 3 2 4 5 5 2 3 3 2 5 3 3 2 2 2 2 2 2 2 2 14 2 3 3 4 3 7 16 30 26 5 2 2 4 4 2 3 15 71 100 24 2 2 5 2 0 2 3 2 0 2 3 2 0 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 2 2 1 1 2 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 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 2 2 2 2 2 2 3 2 4 2 3 3 3 10 6 5 17 15 19 3 5 4 2 5 72 5 4 2 1 5 4 3 2 2 3 4 4 4 11 3 9 17 22 32 4 6 5 2 2 3 4 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 2 1 1 2 1 1 1 2; 1HNMR: 87 87 s 1H | 86 86 t 1H J 15 | 84 84 dd 1H J 16 46 | 66 66 dd 1H J 15 46 | 60 60 s 1H | 45 44 m 2H | 41 40 dd 1H J 31 134 | 39 38 ddd 1H J 18 50 136 | 30 29 d 1H J 54 | 24 23 dt 1H J 57 135 | 22 21 ddd 1H J 39 73 135 | 14 13 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)N1C[C@H](COC(=O)c2ccccc2)[C@@H](O)C1 | ir: 13 6 6 6 30 14 9 7 5 6 17 16 54 10 6 5 5 5 3 4 7 4 3 3 3 3 3 3 4 6 8 10 4 4 4 4 4 2 4 7 7 100 11 0 3 5 4 2 3 4 3 2 3 4 3 3 3 4 5 3 3 5 5 4 5 5 4 4 19 7 9 8 3 5 4 3 6 5 8 7 7 5 3 6 8 7 24 24 55 22 16 5 9 9 4 7 5 6 4 4 5 4 4 5 12 7 11 18 12 5 3 5 5 19 26 25 10 17 18 5 7 5 11 15 11 6 5 5 12 12 13 9 9 10 28 9 3 3 4 3 4 4 12 20 13 10 9 8 4 5 5 86 6 2 4 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 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 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 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 6 7 7 5 4 6 6 6 7 8 9 8 15 19 22 11 46 15 8 8 10 6 11 20 70 9 9 7 8 4 4 4 4 3 4 5 4 3 4 3 4 4 4 3 4 3 4 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 2 3 3 3 2 3 3 2 2 3 3 2 2 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; 1HNMR: 81 80 m 2H | 76 75 m 1H | 75 74 m 2H | 44 44 m 1H | 42 41 m 2H | 39 38 dd 1H J 18 117 | 37 37 m 1H | 36 35 ddd 1H J 17 35 116 | 35 34 m 1H | 34 33 d 1H J 50 | 25 24 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCN(C(=O)C(COc2ccccc2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 | ir: 19 12 10 11 9 8 2 5 10 4 11 5 5 5 1 4 3 6 2 3 4 3 3 2 1 2 3 4 3 6 3 7 2 2 2 11 20 53 36 20 21 20 13 7 6 13 9 5 2 2 1 3 3 5 8 2 9 14 19 8 4 3 6 5 14 13 20 23 11 9 7 2 6 1 4 4 3 7 3 7 6 3 6 6 2 9 60 9 3 2 1 1 2 1 1 2 3 3 41 12 11 45 22 9 30 19 12 13 6 14 17 11 4 3 1 2 2 1 2 1 3 3 8 34 5 2 0 3 2 4 3 1 3 1 5 3 3 2 4 4 3 1 18 17 9 9 9 17 10 1 2 2 4 7 14 67 24 4 9 100 20 2 2 1 1 1 1 1 0 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 1 2 2 2 1 2 2 3 4 3 3 2 20 14 13 25 26 5 5 3 1 1 1 1 1 1 1 1 0 0 1 1 1 4 18 5 32 18 3 1 1 1 0 1 1 11 66 10 1 1 0 1 1 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 1 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; 1HNMR: 77 76 s 2H | 73 72 m 2H | 70 69 m 2H | 69 69 m 2H | 45 45 m 1H | 45 45 s 2H | 43 42 m 2H | 36 35 m 4H | 19 18 m 2H | 18 17 dtd 1H J 53 64 117 | 16 15 ddt 2H J 56 81 123 | 10 10 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1Cc2c(OCc3ccccc3)cccc21 | ir: 1 1 2 2 2 4 1 2 3 1 4 1 1 2 8 7 1 1 2 1 9 6 4 9 23 57 7 4 6 5 3 1 1 1 1 4 2 3 3 14 19 3 3 2 19 9 3 2 1 0 2 2 2 1 1 1 1 1 1 1 1 1 2 2 2 2 5 3 2 2 2 2 3 4 3 7 13 50 5 5 2 2 2 1 1 1 2 2 3 6 9 5 2 1 3 2 3 16 4 2 5 2 1 1 3 3 4 1 0 1 1 1 0 1 1 2 1 1 2 1 9 1 1 2 3 5 1 1 1 1 1 3 1 1 3 6 2 3 3 2 21 5 4 44 4 4 3 1 2 3 1 0 1 1 1 0 5 2 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 1 1 1 1 0 0 0 1 0 0 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 2 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 1 1 1 1 1 1 2 2 2 3 4 4 6 36 31 7 2 3 1 2 1 3 6 100 6 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 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; 1HNMR: 74 73 m 5H | 73 72 m 2H | 70 69 dt 1H J 10 79 | 68 68 dd 1H J 12 80 | 51 50 d 2H J 10 | 37 37 m 1H | 32 31 dd 1H J 63 151 | 29 29 dd 1H J 62 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O | ir: 3 3 2 4 6 4 6 4 5 3 2 3 4 5 4 4 4 2 1 4 4 3 2 3 3 2 2 5 13 3 2 3 2 7 6 6 4 3 3 3 5 3 14 14 3 4 4 5 6 7 9 17 33 27 100 87 10 0 10 10 9 8 7 6 5 3 4 5 9 2 9 18 7 12 12 7 4 6 6 4 5 5 13 9 3 12 34 16 24 9 9 17 7 5 5 8 3 2 4 3 3 5 10 12 4 5 4 4 3 7 7 17 30 66 22 9 4 9 3 7 7 5 5 7 22 13 4 6 5 5 4 3 3 5 5 5 5 15 5 3 2 3 3 2 2 3 3 3 3 3 11 98 16 7 14 42 20 16 4 1 4 4 4 3 31 74 6 2 2 2 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 3 2 1 2 3 2 1 2 3 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 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 3 3 3 6 5 4 4 5 5 7 4 5 12 3 4 3 3 3 6 38 3 4 4 19 5 2 3 3 3 3 3 4 3 4 30 48 10 8 7 81 35 10 11 7 8 9 5 3 1 2 3 2 1 3 5 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 2 2 1 2 2 2 1 2 2 2 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 3 2 1; 1HNMR: 99 98 s 1H | 75 75 p 1H J 16 | 62 61 dddt 1H J 9 18 40 69 | 44 44 d 1H J 53 | 43 42 m 1H | 39 38 dtt 1H J 16 34 51 | 29 28 m 2H | 27 26 m 1H | 25 24 m 4H | 22 22 ddd 1H J 44 69 134 | 19 18 d 3H J 16 | 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(OCc2ccccc2)CC(=O)C1 | ir: 10 18 27 25 13 35 15 18 13 50 37 61 26 24 26 30 18 14 15 14 2 21 17 4 4 8 12 6 23 21 33 42 10 14 11 4 4 20 35 70 100 46 17 4 10 12 7 2 5 11 10 1 10 22 17 3 9 13 5 0 8 11 9 3 11 56 23 8 34 40 5 3 8 12 9 10 9 20 15 10 8 8 3 3 8 12 3 9 23 24 5 4 13 9 4 4 12 12 1 6 11 9 1 11 15 6 5 7 15 8 6 8 12 7 0 10 37 19 26 32 86 28 29 46 23 37 43 21 36 18 37 26 72 53 21 19 9 9 7 10 7 11 32 30 43 42 18 17 9 15 78 80 29 4 3 9 7 1 4 9 5 0 4 9 5 1 5 9 4 0 4 9 5 0 5 9 4 0 5 9 4 1 5 8 4 1 6 8 3 2 6 7 3 2 6 7 2 2 7 7 2 2 7 6 2 3 7 6 1 3 7 6 1 3 8 5 1 4 8 5 1 4 8 5 0 4 9 4 0 4 9 4 1 5 8 4 1 5 8 4 1 6 8 3 1 6 7 3 2 6 7 3 2 6 7 3 3 7 7 3 3 7 7 2 4 8 8 2 4 11 10 2 8 12 11 11 11 11 9 6 8 21 18 41 66 25 37 97 87 50 6 4 8 8 6 2 5 8 4 2 6 7 3 2 6 7 3 2 6 6 3 3 6 6 3 3 6 6 2 3 7 6 2 3 7 5 2 3 7 5 2 4 7 5 1 4 7 5 1 4 8 4 1 4 8 4 1 5 7 4 2 5 7 4 2 5 7 4 2 5 7 3 2 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 5 2 3 7 5 2 4 7 5 2 4 7 5 2 4 7 5 1 4 7; 1HNMR: 74 73 m 6H | 46 45 dt 1H J 7 117 | 45 45 m 1H | 42 41 tt 1H J 57 70 | 41 40 m 2H | 35 34 m 1H | 34 33 m 1H | 28 27 dd 1H J 70 164 | 26 25 dd 1H J 70 163 | 22 21 m 1H | 19 18 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1COC[C@H](c2ccccc2)N1 | ir: 0 3 5 3 3 4 4 12 4 8 4 3 2 6 8 3 1 3 4 2 2 7 8 3 2 5 9 7 27 27 100 35 16 8 6 2 3 5 4 0 14 15 18 2 3 6 4 6 12 12 6 2 4 8 3 0 2 5 5 4 5 5 2 1 3 5 3 3 5 5 2 1 3 7 4 2 4 5 4 5 4 4 1 1 4 3 1 1 8 5 1 2 4 3 1 2 6 5 1 2 4 3 1 2 5 5 1 3 4 3 1 3 5 5 3 4 6 4 1 5 5 7 9 5 5 3 3 4 4 3 1 5 5 9 17 19 17 4 2 4 4 2 6 11 7 4 3 5 4 1 2 20 16 32 10 10 4 2 3 4 3 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 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 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 5 4 1 3 4 3 1 3 5 3 6 6 13 20 27 35 6 3 2 3 5 3 1 3 4 2 1 3 3 2 1 3 4 2 3 6 6 9 12 15 12 7 4 7 4 2 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 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 2 1 2 3 2 1 2 3 2 1 2 4; 1HNMR: 73 72 m 5H | 64 64 d 1H J 78 | 49 48 m 1H | 41 41 s 1H | 41 41 m 2H | 39 38 dd 1H J 48 121 | 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(c2ccc3ccc(=O)oc3c2)CC1 | ir: 10 9 6 10 25 11 11 11 9 16 44 24 13 17 10 10 9 8 7 8 7 5 6 23 21 14 7 6 7 7 6 7 6 7 8 44 7 5 6 10 13 13 6 7 9 5 6 6 6 5 6 7 6 7 14 100 17 12 6 7 7 6 8 6 6 7 8 25 10 7 7 14 15 6 7 6 5 5 6 6 5 5 6 6 5 7 11 6 6 7 18 12 13 7 7 8 6 8 22 39 10 9 7 6 7 9 10 7 6 8 9 17 14 12 8 9 18 30 10 12 12 16 18 16 19 8 12 16 11 16 13 11 13 16 13 9 9 16 13 16 11 7 8 7 7 9 11 6 8 15 86 62 13 18 8 6 9 19 84 8 7 6 6 0 6 5 5 6 5 5 5 6 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 6 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 5 5 5 5 5 6 5 5 5 5 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 6 6 5 5 5 6 6 5 6 6 6 6 8 6 7 7 9 8 8 7 6 7 8 9 15 21 30 25 35 20 26 16 11 7 6 8 7 6 5 6 6 5 5 5 6 5 5 5 6 5 5 5 6 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 5 5 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 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 5; 1HNMR: 77 77 d 1H J 95 | 75 75 m 1H | 72 71 dd 2H J 8 70 | 63 62 d 1H J 93 | 38 37 ddd 2H J 57 84 121 | 36 35 ddd 2H J 58 85 123 | 28 27 m 1H | 21 20 ddt 2H J 57 86 130 | 19 18 ddt 2H J 57 84 130 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC(=O)C1(c2ccc(Cl)cc2)CCC1 | ir: 10 17 8 10 6 4 2 3 2 2 2 3 5 2 7 2 2 3 4 6 12 25 12 8 4 4 3 2 1 1 2 1 4 9 11 1 3 5 5 2 6 13 3 2 2 4 3 3 4 10 4 3 17 87 17 9 17 23 21 11 3 0 8 6 7 7 4 3 15 8 6 10 5 4 2 2 4 6 2 1 1 1 1 2 2 1 3 4 2 3 5 20 7 10 10 19 5 9 9 6 6 12 5 2 3 4 17 8 4 2 1 1 2 1 2 2 9 17 37 10 20 8 34 18 8 9 18 19 15 9 9 11 10 7 6 6 7 7 8 18 12 20 26 46 48 23 7 42 40 8 4 6 13 3 2 1 2 1 1 1 1 2 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 1 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 4 9 12 7 16 5 7 5 3 19 13 58 29 100 59 19 8 3 3 3 2 1 2 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 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 73 m 2H | 73 72 m 2H | 37 37 s 2H | 36 36 s 2H | 25 24 dt 2H J 74 127 | 22 21 dt 2H J 74 128 | 18 17 pd 2H J 26 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(C#CCO)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 | ir: 2 1 1 2 1 1 1 3 3 3 4 3 2 2 1 5 8 7 12 8 1 3 3 5 3 3 2 6 11 4 7 15 4 2 2 2 1 1 1 1 2 4 1 2 4 6 6 19 5 21 6 2 2 4 2 4 15 63 10 1 1 2 1 0 2 1 2 5 5 6 2 1 2 2 1 1 1 2 1 2 2 2 2 3 3 7 15 10 9 8 4 3 3 2 1 1 1 2 15 4 23 5 1 3 5 12 5 1 1 1 1 1 1 1 0 1 2 3 0 1 2 2 1 1 1 1 1 3 1 1 0 1 1 1 1 1 3 2 2 1 1 13 6 9 6 9 12 12 10 1 14 15 100 12 5 9 20 3 7 4 1 2 53 4 2 0 1 16 33 2 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 2 1 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 0 0 0 1 0 0 0 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 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 7 10 18 12 6 4 2 3 3 4 7 4 1 3 2 1 0 1 1 1 1 1 4 5 6 54 53 38 9 2 2 3 2 1 1 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 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 0 0 0 1; 1HNMR: 97 97 s 1H | 96 96 s 1H | 88 88 d 1H J 23 | 85 85 s 1H | 82 82 m 1H | 79 79 d 1H J 82 | 78 77 ddd 1H J 22 33 53 | 77 76 dd 1H J 22 82 | 73 73 m 2H | 45 44 d 2H J 64 | 33 32 t 1H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCOc1ccc(N=[N+]=[N-])cc1S(=O)(=O)N1CCC(N2CCC(C)CC2)CC1 | ir: 7 19 20 24 0 8 11 10 7 6 9 12 4 12 18 13 12 9 9 6 5 4 9 5 6 4 3 2 2 3 3 2 4 4 6 4 14 7 6 7 4 19 5 5 5 4 3 2 4 4 3 2 4 15 31 12 12 3 29 16 10 4 6 8 19 0 100 46 13 28 6 0 5 7 7 11 11 19 21 50 13 11 48 16 37 15 13 18 85 51 7 12 5 4 7 12 11 4 7 16 13 30 6 3 4 4 4 4 5 9 4 4 4 5 4 15 10 6 7 13 7 4 3 5 8 4 7 8 10 14 5 6 6 2 3 4 25 10 5 4 4 12 16 4 2 2 2 3 2 3 7 6 3 14 5 4 3 1 2 3 2 1 2 3 2 7 2 3 2 1 2 3 2 1 2 3 4 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 3 1 2 2 2 1 2 2 4 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 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 3 3 2 2 4 6 7 5 4 4 4 5 3 6 7 56 12 60 6 10 40 16 4 3 5 3 1 2 3 2 1 2 3 2 7 6 3 2 1 2 2 2 1 2 3 1 1 2 2 1 2 2 2 1 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 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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 3; 1HNMR: 76 76 d 1H J 21 | 72 71 d 1H J 79 | 71 70 dd 1H J 22 79 | 46 46 d 2H J 24 | 34 33 ddd 2H J 62 88 127 | 33 32 ddd 2H J 63 89 128 | 29 29 ddd 2H J 57 84 119 | 26 25 m 3H | 24 23 p 1H J 55 | 21 20 dddd 2H J 54 62 88 108 | 18 16 m 6H | 15 14 ddt 2H J 57 84 121 | 11 10 d 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc2c(c1)c(I)nn2C1CCOC1 | ir: 2 1 0 1 1 13 1 2 10 11 0 1 2 2 7 2 2 3 0 12 5 2 1 2 2 3 5 2 5 2 0 1 1 0 1 2 2 0 1 3 9 2 1 3 3 2 4 4 9 2 5 5 4 23 2 2 1 1 2 5 3 2 5 4 3 2 15 4 2 1 1 2 4 12 14 3 1 1 2 2 1 1 1 2 3 2 4 31 24 8 3 3 2 1 1 8 5 3 4 5 9 8 4 8 5 49 7 7 17 21 7 6 8 5 5 2 1 3 5 4 9 4 7 9 6 7 5 3 1 2 2 1 1 14 15 2 0 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 21 10 5 0 1 2 1 18 1 2 1 0 1 2 1 0 1 2 1 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 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 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 2 3 6 4 3 6 7 6 6 4 13 14 3 24 100 4 29 16 20 14 4 4 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 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 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 78 77 dd 1H J 26 121 | 76 76 dd 1H J 47 83 | 73 72 ddd 1H J 26 83 102 | 44 43 tt 1H J 14 35 | 40 40 dd 1H J 13 119 | 39 39 ddd 1H J 28 47 102 | 38 37 m 2H | 25 24 m 1H | 22 22 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-c2cnc3c(c2)C2(CCCC2)C(=O)N3)cc(OC)c1OC | ir: 0 1 2 1 2 2 3 5 8 30 27 5 4 3 2 3 2 4 3 2 1 3 3 1 1 1 5 6 6 7 12 35 11 11 4 7 11 18 8 5 4 2 3 3 2 2 1 2 1 2 2 1 1 1 3 2 2 1 1 1 1 1 6 4 3 5 29 10 3 6 5 11 7 5 3 1 2 4 3 4 2 1 1 1 1 1 1 1 1 1 1 1 1 11 10 1 2 1 2 1 1 1 1 1 1 2 2 6 5 8 4 3 3 9 2 7 3 2 3 10 5 3 2 2 2 3 1 2 5 3 3 2 2 1 0 8 19 3 1 2 1 0 1 1 1 1 1 4 5 1 1 2 3 8 23 15 57 8 12 0 1 2 3 3 13 7 2 2 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 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 2 1 1 1 1 2 2 2 7 5 3 7 12 21 3 2 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 2 3 100 4 2 1 2 1 2 1 2 4 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; 1HNMR: 99 99 s 1H | 82 81 d 1H J 16 | 79 78 d 1H J 16 | 70 70 s 2H | 39 38 d 8H J 112 | 24 23 m 2H | 22 21 m 2H | 21 20 m 2H | 19 18 ddddd 2H J 16 28 56 72 147 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C(=O)NN)n1 | ir: 2 2 1 2 2 4 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 2 3 44 48 1 1 2 7 36 100 57 12 4 2 3 11 28 7 1 1 1 2 2 2 2 2 2 1 3 10 18 8 11 17 7 3 10 13 2 0 4 52 20 7 4 1 3 1 3 3 3 2 4 3 2 2 1 28 16 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 3 15 10 11 8 22 15 33 22 6 6 16 23 4 3 2 0 2 2 1 1 3 5 16 9 2 3 2 2 3 6 5 4 2 2 1 0 1 2 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 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 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 3 2 2 4 5 54 19 4 4 2 1 1 1 1 1 1 1 1 4 32 51 37 6 5 8 7 7 32 14 4 8 13 6 4 4 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 91 91 t 1H J 46 | 77 76 t 1H J 78 | 76 76 dd 1H J 15 79 | 68 68 dd 1H J 15 77 | 44 44 d 2H J 46 | 40 40 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cncc(Br)c1N | ir: 7 15 7 6 5 7 10 15 10 18 9 6 6 6 9 6 6 7 8 6 5 7 7 5 5 7 7 5 5 7 7 5 5 7 6 5 5 7 7 7 7 9 7 6 7 10 7 7 6 8 6 4 6 7 7 4 6 8 6 4 6 8 6 5 6 7 5 4 6 7 5 4 6 7 7 7 10 7 5 5 6 6 16 5 7 7 5 5 7 7 5 5 7 6 4 5 7 8 4 7 7 6 5 5 7 6 4 5 7 6 4 6 7 7 15 6 7 7 7 9 7 7 5 6 7 5 4 6 7 5 5 6 8 6 6 6 6 5 5 6 6 5 5 6 7 5 5 7 6 5 5 10 7 5 6 39 9 12 9 23 13 27 7 7 6 5 6 7 6 4 6 7 6 4 6 7 6 5 6 7 5 5 6 7 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 7 6 5 5 7 6 5 6 7 6 5 6 7 6 5 6 7 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 6 6 6 5 6 7 6 6 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 6 6 5 6 7 2 10 9 7 6 6 6 6 5 5 7 8 1 1 100 0 10 8 3 4 8 7 3 5 8 6 4 5 7 6 4 5 7 6 4 6 7 6 4 6 7 6 4 6 7 5 4 6 7 5 4 6 7 5 5 6 7 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 7 6 5 5 7 6 5 5 7 6 4 6 7; 1HNMR: 88 88 d 1H J 16 | 86 86 d 1H J 16 | 62 62 s 2H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1c2c(ccc3c2nc(C)n3C)C(=O)[C@H](OC(=O)C(C)(C)C)[C@H]1c1ccccc1 | ir: 2 4 5 5 2 4 6 4 2 5 10 6 2 5 5 4 6 11 7 4 4 8 4 4 7 6 6 4 2 10 9 37 10 20 14 9 7 10 8 9 18 9 10 5 4 6 4 2 5 15 7 4 9 9 4 2 10 6 4 3 9 16 24 4 7 7 7 5 11 15 6 5 8 8 7 4 6 10 8 5 6 10 4 5 6 12 13 13 6 16 23 7 9 5 5 5 11 7 12 6 7 8 4 8 33 10 6 4 10 8 6 7 9 8 2 7 13 11 6 18 16 24 24 14 11 9 8 17 9 25 23 19 28 9 7 31 35 6 9 15 31 6 15 32 8 12 5 6 5 3 4 7 14 7 4 5 4 2 3 31 5 3 3 4 3 2 3 4 3 4 2 12 4 0 3 5 3 1 4 14 3 1 4 5 3 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 3 4 3 1 3 5 3 1 3 5 3 1 3 5 3 2 3 5 3 2 3 5 3 2 4 5 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 6 2 4 12 8 15 10 7 6 6 7 8 8 9 17 22 17 71 61 42 42 100 32 9 11 6 7 6 5 5 5 5 4 4 4 4 3 3 4 4 3 2 3 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 2 2 4 4 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 79 79 d 1H J 90 | 74 74 m 2H | 73 73 m 3H | 73 73 m 1H | 73 72 m 1H | 61 61 d 1H J 82 | 58 58 m 1H | 37 37 s 3H | 25 25 s 3H | 23 23 s 3H | 12 11 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(Cl)cccc1CC#N | ir: 0 3 4 3 2 11 14 3 1 3 4 5 6 8 5 5 4 3 4 2 2 3 3 1 1 3 3 1 1 3 3 1 2 4 5 1 2 11 16 3 2 3 3 2 18 27 51 68 5 3 3 1 3 5 3 2 4 12 5 1 3 5 11 28 4 4 2 1 3 4 2 2 3 16 5 7 4 4 2 1 4 4 2 2 3 3 1 2 4 6 9 3 11 7 2 2 5 21 20 5 4 3 1 2 4 3 13 5 6 4 1 2 4 3 1 3 7 6 6 6 4 2 0 3 5 3 3 7 6 2 1 3 5 2 10 24 8 6 12 31 14 4 2 3 3 2 10 3 2 1 1 3 2 0 1 18 12 3 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 4 2 1 2 23 2 1 3 4 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 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 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 3 4 3 2 3 4 7 8 5 6 4 1 7 4 4 11 21 9 26 100 54 14 6 1 3 5 3 2 3 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 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 2 1 1 3 2 1 1 3 2 0 2 3; 1HNMR: 72 72 m 2H | 71 71 dd 1H J 77 84 | 39 39 d 2H J 8 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(OCC(C)=O)c(I)c(C2CC2)c1 | ir: 4 55 0 10 6 5 8 11 5 7 17 14 14 12 8 8 2 8 7 10 8 57 20 8 16 6 9 16 3 6 2 1 1 3 2 11 5 13 8 4 4 46 5 8 3 4 3 1 3 4 2 1 2 4 2 1 3 3 4 2 2 4 3 7 3 6 8 19 75 45 10 25 9 14 8 2 5 13 2 1 3 3 1 1 3 8 4 6 3 4 3 2 3 2 1 1 4 4 3 2 3 2 1 2 3 3 9 15 36 8 8 30 10 12 14 6 15 14 3 44 21 8 14 22 21 16 100 53 29 16 7 5 4 6 5 4 5 2 1 5 14 24 42 63 8 25 27 10 15 16 5 9 3 1 2 3 2 3 1 2 2 4 2 6 4 1 1 3 1 0 1 3 1 0 1 2 1 0 2 3 1 0 2 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 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 0 2 2 1 0 2 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 2 3 7 8 4 4 6 6 2 4 6 4 1 7 6 15 28 35 18 46 66 41 9 16 8 5 4 2 3 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 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 76 76 m 1H | 74 74 d 1H J 22 | 49 49 s 2H | 44 43 q 2H J 64 | 32 31 pd 1H J 7 55 | 23 22 s 2H | 14 14 t 3H J 64 | 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(Oc1c(C)nn2c(-c3ccc(Cl)cc3Cl)c(C)oc12)c1ccccc1 | ir: 3 3 3 2 2 5 3 2 1 1 1 1 3 4 2 5 5 2 1 5 8 10 2 2 1 1 1 1 2 2 5 18 5 8 3 2 3 1 1 4 23 100 6 0 1 3 4 1 1 2 2 1 6 8 32 2 2 2 2 1 2 2 2 2 21 21 20 12 11 6 2 2 2 2 4 2 2 3 4 1 3 2 3 4 19 7 5 1 2 17 3 2 2 9 2 1 1 3 2 4 3 1 1 2 2 5 5 4 2 1 1 3 2 1 1 2 5 4 4 5 2 1 2 3 3 4 3 15 3 2 1 8 3 3 4 17 16 2 2 1 1 2 6 15 3 2 9 10 3 3 15 5 6 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 1 2 2 2 2 3 1 4 2 3 4 4 10 14 7 28 56 36 13 7 2 5 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; 1HNMR: 76 75 m 2H | 74 73 m 7H | 54 54 m 1H | 25 25 s 2H | 22 21 m 4H | 19 18 dqd 1H J 49 77 136 | 10 10 td 3H J 15 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(N)c1nc2ccsc2c(=O)n1-c1ccc(C)cc1 | ir: 3 3 3 3 4 3 4 3 3 2 3 3 6 3 8 4 3 3 3 3 3 4 5 22 4 3 6 3 3 3 3 3 3 3 3 3 3 3 3 5 11 5 5 3 5 5 9 100 12 6 3 0 15 3 14 37 4 2 3 4 3 4 11 3 4 8 8 25 11 16 4 8 15 43 12 25 3 7 9 6 11 6 7 5 6 29 29 8 3 3 6 4 3 3 3 5 4 5 8 4 3 3 3 5 5 8 12 5 3 4 4 3 3 4 3 4 4 4 4 5 3 4 5 4 11 27 14 8 3 32 40 18 15 7 7 4 3 4 4 9 9 11 19 3 3 3 3 4 18 6 3 4 5 3 22 12 7 34 4 1 2 4 5 2 2 4 3 2 2 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 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 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 4 4 3 3 3 4 3 2 3 4 4 2 5 7 6 3 7 54 13 9 25 5 3 3 3 3 3 3 4 8 8 9 18 10 8 10 10 8 4 24 5 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 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 3 2 2 3 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; 1HNMR: 78 78 d 1H J 60 | 76 75 m 2H | 73 73 m 2H | 73 72 d 1H J 60 | 42 41 m 1H | 31 30 d 2H J 64 | 24 23 d 3H J 9 | 20 19 qd 2H J 44 68 | 10 9 td 3H J 15 67 | 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(c2nc(CO)cs2)CC1 | ir: 8 6 0 4 4 3 1 3 5 2 2 3 5 2 1 4 4 3 2 3 4 2 1 4 4 2 1 5 8 2 2 4 4 1 1 4 3 1 2 4 3 2 2 4 3 0 2 4 3 0 2 5 3 1 2 5 5 13 5 8 4 14 18 6 4 2 3 4 3 1 3 5 3 1 4 10 3 27 7 4 3 2 3 4 7 9 32 14 4 2 5 8 2 3 7 4 3 5 5 4 5 13 4 7 12 10 5 18 6 6 7 6 9 32 13 9 18 12 17 17 4 8 10 8 11 10 11 10 10 22 31 8 5 4 8 14 10 4 4 2 2 3 3 3 3 8 58 6 2 5 4 0 1 4 3 0 2 4 3 0 2 4 3 0 2 4 3 0 2 4 2 0 2 5 2 0 2 4 2 0 3 4 2 0 3 4 2 1 3 4 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 2 1 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 4 3 2 2 3 3 2 2 4 4 3 5 9 7 8 11 10 14 9 9 9 5 6 16 16 100 9 11 16 8 1 5 5 3 0 9 32 5 2 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 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; 1HNMR: 72 72 d 1H J 9 | 47 46 dd 2H J 8 51 | 42 41 t 1H J 50 | 39 38 ddd 2H J 64 91 123 | 37 36 ddd 2H J 64 90 123 | 31 31 p 1H J 50 | 23 22 dddd 2H J 50 64 91 140 | 20 19 dddd 2H J 49 64 90 139 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1 | ir: 1 1 1 1 2 1 1 1 2 1 2 2 5 3 3 8 7 8 5 7 14 38 28 8 8 2 2 2 1 5 3 3 3 1 0 0 1 1 1 3 4 2 0 1 1 1 4 6 6 2 1 0 1 1 3 9 8 3 2 0 1 2 1 1 2 2 4 4 6 7 3 4 1 2 7 1 3 4 17 21 4 1 1 1 1 1 6 7 5 5 3 1 1 0 1 1 0 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 1 1 5 11 3 1 1 2 1 2 2 2 1 4 3 1 1 0 0 0 0 0 1 1 1 1 1 2 8 6 22 16 2 3 1 1 3 4 5 8 5 2 2 1 1 0 0 0 1 3 3 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 0 0 0 0 0 0 0 0 0 1 1 2 5 1 30 100 28 6 6 1 1 1 1 1 3 4 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; 1HNMR: 81 80 m 2H | 74 73 m 4H | 73 72 m 2H | 72 72 m 2H | 68 67 ddd 1H J 12 22 80 | 67 66 ddd 1H J 13 22 79 | 64 64 t 1H J 22 | 51 50 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nnc(Cl)cc1CO | ir: 8 6 4 4 5 3 4 5 2 4 4 3 5 6 13 25 31 10 11 7 6 2 9 9 5 7 2 1 1 1 2 1 2 3 3 14 6 4 4 2 6 6 1 0 1 2 1 0 1 2 1 2 2 5 2 3 5 4 2 1 3 3 5 14 21 6 3 24 21 3 2 1 1 2 2 2 1 2 2 1 5 6 4 8 46 45 26 37 51 32 24 18 11 19 12 3 2 4 2 3 4 3 13 7 3 2 1 1 1 1 1 7 10 2 2 1 2 2 4 4 2 4 3 4 5 5 11 9 4 100 9 3 2 1 1 1 1 1 1 1 1 3 8 1 1 2 26 29 3 1 0 1 1 0 0 1 1 6 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 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 3 1 1 3 1 2 1 2 3 9 4 10 11 10 8 6 18 10 12 53 82 14 9 17 4 4 3 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 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 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 73 d 1H J 9 | 48 48 dd 2H J 9 62 | 40 40 s 3H | 36 36 t 1H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCN(C)c1cc2c(cc1Cl)NC(=O)CC(c1cccc(-c3cc(C)no3)c1)=N2 | ir: 4 4 2 4 4 4 7 5 10 7 4 6 5 3 3 5 4 3 3 5 9 6 6 9 6 4 7 7 6 4 8 10 11 20 24 12 6 4 4 4 3 2 2 3 3 4 8 11 15 5 5 4 3 3 4 5 4 3 3 4 3 2 4 5 5 1 11 7 15 8 7 5 17 15 15 9 5 2 7 5 3 3 3 5 4 3 3 6 6 7 6 3 2 2 3 3 3 5 8 9 14 6 3 2 4 4 4 2 2 3 3 4 5 8 10 3 4 4 5 6 6 7 14 7 7 5 5 5 6 5 7 6 14 14 19 5 3 6 9 3 4 19 14 38 7 3 2 4 5 2 4 12 11 32 31 100 5 9 10 0 1 4 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 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 1 2 2 2 1 2 2 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 3 3 2 3 3 2 2 3 5 4 3 3 3 3 3 4 9 21 5 23 85 18 15 7 6 4 6 3 3 3 2 2 4 3 2 2 2 2 2 3 4 5 8 10 20 14 11 6 3 3 3 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; 1HNMR: 93 93 s 1H | 80 79 t 1H J 22 | 78 77 ddd 1H J 12 22 73 | 77 77 m 1H | 77 77 s 1H | 74 73 dd 1H J 73 93 | 68 68 s 1H | 65 65 s 1H | 38 38 s 2H | 36 35 m 2H | 35 35 m 2H | 34 33 s 3H | 31 31 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccc(OC(=O)Oc2ccccc2)c(C(C)C)c1C(=O)O | ir: 5 4 3 2 3 2 2 4 3 2 7 2 2 3 3 6 6 3 3 4 7 19 100 12 5 3 4 2 3 4 4 3 2 2 3 4 7 5 5 4 13 12 3 3 3 4 2 1 1 1 1 2 4 2 6 6 4 2 2 2 1 2 2 2 2 1 2 3 4 6 2 2 2 2 3 3 4 22 17 5 3 2 3 3 2 1 2 2 2 4 4 2 4 2 2 1 1 2 2 8 11 9 4 3 3 4 5 2 2 2 2 2 2 3 5 3 2 2 1 3 4 5 4 4 4 3 3 4 4 3 3 3 5 7 12 10 3 2 2 2 3 6 9 11 8 16 13 39 6 2 3 4 3 3 5 2 2 1 1 5 2 2 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 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 3 2 2 2 1 1 1 2 2 2 3 2 4 5 7 12 8 24 16 5 4 4 1 0 2 7 41 21 3 0 2 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 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; 1HNMR: 76 75 m 1H | 75 74 m 2H | 73 72 m 2H | 72 72 d 1H J 84 | 72 72 m 1H | 37 36 dt 1H J 70 141 | 35 34 pd 1H J 6 68 | 14 13 d 6H J 70 | 13 13 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@]1(N)CC[C@@H](c2ccc(C#CCOCc3ccccc3)cc2)C1 | ir: 2 1 0 1 1 1 1 2 1 1 2 3 2 2 2 1 4 2 1 1 1 1 2 0 1 0 0 0 2 2 2 7 3 1 1 1 0 1 4 14 16 8 2 0 2 2 1 0 1 5 4 9 5 2 5 0 14 8 2 3 1 4 2 1 4 26 27 10 6 5 2 2 13 7 10 6 10 1 8 7 4 1 1 1 1 3 19 4 10 2 1 1 1 1 2 1 2 7 2 2 1 3 3 4 5 3 2 1 1 1 2 2 1 1 1 1 1 1 1 2 3 2 2 2 1 8 6 20 5 13 5 10 52 10 4 10 1 1 1 0 1 3 6 3 3 4 5 1 3 1 0 3 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 3 2 1 1 1 1 1 2 6 25 5 26 52 16 6 2 2 1 1 1 1 2 0 1 2 4 18 25 8 5 3 2 1 3 100 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 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 74 73 m 6H | 72 72 m 2H | 46 46 t 2H J 8 | 42 42 s 2H | 37 37 s 2H | 36 36 s 2H | 31 30 m 1H | 24 24 m 1H | 23 22 m 1H | 22 21 m 1H | 21 20 m 2H | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ccc2c(=O)[nH]c(-n3cccn3)nc21 | ir: 1 0 1 1 0 1 1 2 3 1 2 2 2 2 1 1 4 2 1 1 0 1 1 5 2 2 4 1 3 13 10 1 0 1 2 6 5 1 1 2 31 39 8 0 10 29 100 25 7 1 1 2 1 0 1 1 2 2 1 1 0 0 1 1 3 2 4 4 2 1 0 1 1 1 1 2 1 1 1 2 3 1 1 0 1 3 1 0 1 2 2 13 8 0 1 1 1 1 1 4 2 1 4 1 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 2 10 5 2 3 5 3 2 1 16 10 1 0 0 22 17 1 0 1 1 31 4 8 5 11 16 5 8 29 9 12 4 3 1 3 2 1 3 1 1 0 1 2 26 6 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 0 0 0 0 1 1 1 1 1 2 1 2 2 1 3 2 3 11 11 21 31 9 9 5 4 1 2 1 1 1 1 1 1 1 3 1 1 0 2 4 5 36 16 5 7 2 1 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 0 0 0 0 0 0; 1HNMR: 79 79 d 1H J 27 | 78 77 d 1H J 31 | 72 72 m 1H | 68 68 d 1H J 42 | 65 64 t 1H J 29 | 38 38 d 4H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(-c2ccccc2C=O)cn1 | ir: 0 2 3 2 2 20 5 21 10 13 5 5 11 4 15 5 13 6 4 2 1 2 1 1 2 2 5 2 12 19 3 3 3 3 2 1 1 2 3 6 3 19 31 80 16 20 5 1 2 3 12 1 2 5 1 2 6 20 18 16 30 10 7 4 4 5 6 8 4 5 1 4 2 6 34 4 2 1 2 8 17 6 25 6 2 2 2 7 2 2 1 1 2 2 18 10 6 5 4 2 35 16 3 5 31 6 4 3 3 7 9 3 7 3 3 12 7 3 3 14 11 20 21 4 4 13 5 6 7 3 4 3 2 5 5 3 6 15 30 10 5 1 5 5 2 3 3 2 61 24 0 3 2 0 1 2 1 1 1 5 2 0 1 3 1 0 1 17 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 2 0 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 0 1 2 1 0 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 2 1 2 5 2 2 0 1 4 3 0 4 17 12 51 12 20 21 100 51 5 59 6 6 5 8 2 3 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 s 1H | 79 79 dd 1H J 15 77 | 79 78 dd 1H J 13 78 | 78 78 s 1H | 76 76 td 1H J 13 76 | 75 75 td 1H J 13 77 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1cccc(CC(=O)Cl)c1 | ir: 2 4 2 3 13 7 9 7 3 2 1 2 2 2 2 10 1 1 1 1 1 1 1 1 4 3 5 4 4 3 13 2 3 4 3 8 8 7 3 5 5 6 3 2 2 11 34 24 9 9 3 5 2 0 1 1 1 0 0 1 2 2 1 1 1 2 6 7 17 2 2 1 1 0 1 1 1 1 1 2 3 5 4 3 4 5 3 4 9 18 5 3 2 1 2 1 4 20 4 8 2 1 2 2 1 1 1 1 1 1 4 2 2 3 1 2 4 8 2 4 3 3 4 14 18 7 4 6 4 2 2 2 1 1 3 5 8 7 9 10 37 15 11 13 20 12 6 3 1 1 1 1 8 3 3 16 4 1 1 0 1 7 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 0 0 0 1 1 1 1 1 1 3 1 1 3 4 1 2 2 2 3 2 3 3 7 14 10 15 100 31 7 2 2 2 1 1 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 0 0 0 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 t 1H J 79 | 72 72 dtd 1H J 8 21 79 | 71 70 m 2H | 40 40 t 2H J 8 | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Nc2cc(N3CCC(N4CCCC4)CC3)nc(C=Cc3ccccc3)n2)n[nH]1 | ir: 2 7 3 0 0 1 2 4 4 4 4 1 1 1 3 1 4 2 1 2 1 1 2 1 2 4 19 13 3 5 8 2 1 2 1 4 24 16 1 3 12 7 1 2 3 10 37 34 31 6 1 1 1 1 1 1 2 1 1 2 2 1 2 8 10 15 4 8 7 15 3 2 2 5 9 22 12 7 1 1 1 1 5 1 2 2 2 3 6 1 1 2 1 3 1 9 2 2 3 5 13 12 1 2 2 3 3 4 2 2 2 1 2 1 2 2 1 3 1 2 2 2 2 1 2 1 3 3 2 1 4 2 2 2 7 11 4 3 2 1 1 1 3 3 5 40 16 11 8 1 2 1 7 3 1 1 1 5 2 8 5 11 100 13 5 2 4 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 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 2 1 1 5 9 6 4 38 10 10 3 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 7 4 10 11 10 15 12 5 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 93 s 1H | 79 78 s 1H | 75 75 ddt 2H J 14 42 62 | 74 73 m 3H | 73 72 m 1H | 70 70 d 1H J 154 | 62 62 s 1H | 58 58 s 1H | 38 37 ddd 2H J 57 84 140 | 36 35 ddd 2H J 57 84 139 | 27 26 dd 2H J 20 65 | 27 26 s 2H | 26 25 p 1H J 53 | 23 23 s 2H | 21 20 ddt 2H J 55 84 117 | 19 17 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(OC)c(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1 | ir: 2 2 3 3 3 2 3 2 4 4 5 6 7 4 3 4 8 6 1 3 4 2 2 3 4 3 3 4 3 7 3 4 12 3 1 2 1 2 1 3 10 3 5 3 1 2 8 6 3 1 4 7 7 6 20 21 54 21 8 5 8 3 5 8 12 5 8 10 13 13 9 6 5 5 2 1 2 2 1 1 2 11 8 9 4 4 9 7 11 6 3 3 3 7 1 9 7 4 7 6 6 4 3 4 4 3 3 3 2 2 1 2 0 5 6 4 2 2 1 3 4 4 3 4 15 13 7 4 1 3 4 4 3 2 4 2 6 4 7 5 2 4 6 18 66 32 7 27 73 12 7 13 25 19 2 2 1 1 1 1 1 2 2 0 0 1 0 1 0 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 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 0 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 0 1 1 1 3 4 3 3 3 3 4 3 4 8 14 10 45 100 54 17 4 2 5 3 2 1 1 1 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 4H | 71 71 m 4H | 69 68 d 1H J 92 | 68 68 ddd 2H J 22 33 42 | 44 44 dt 1H J 9 91 | 39 38 m 7H | 37 37 dd 1H J 7 136 | 32 32 dt 1H J 48 93 | 30 29 m 3H | 28 27 m 2H | 27 26 ddd 1H J 37 59 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C1=CCC(c2ccccc2)(c2ccc(OCc3ccccc3)cc2)OC1 | ir: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 4 2 3 1 1 1 2 1 1 1 3 1 2 6 11 10 11 11 4 10 3 20 50 41 66 27 3 5 2 2 1 2 2 2 7 3 4 9 53 14 3 0 1 8 2 1 2 2 3 6 7 7 5 7 23 2 2 2 3 3 2 2 5 4 2 1 2 1 1 1 1 3 5 3 1 2 1 1 1 1 1 3 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 4 4 8 2 2 4 7 5 2 4 2 2 4 6 3 3 5 12 7 4 4 9 16 7 8 6 2 2 3 8 49 11 9 4 4 6 21 9 5 4 9 8 2 2 1 1 1 1 2 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 1 1 2 3 8 6 22 29 100 56 6 10 9 3 2 3 2 2 1 1 2 1 1 1 1 1 0 1 1 1 0 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 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 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 74 m 2H | 74 73 m 6H | 73 73 m 1H | 73 72 m 1H | 72 71 m 2H | 69 69 m 2H | 59 59 dtt 1H J 9 48 87 | 58 57 dtt 1H J 9 27 88 | 51 50 d 2H J 10 | 44 43 ddq 1H J 9 28 152 | 42 41 m 1H | 29 28 ddq 1H J 10 48 170 | 27 26 ddq 1H J 10 48 170 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cncc(OCc2cn3cc(-c4ccc(F)cc4C(F)(F)F)cnc3n2)c1 | ir: 3 5 2 2 2 2 3 10 10 4 6 5 5 8 4 4 8 4 5 2 2 3 2 14 10 4 3 2 2 4 2 6 15 43 4 2 2 5 3 2 2 2 2 2 2 2 2 4 2 3 4 11 37 58 16 6 3 6 3 2 4 4 3 1 7 8 20 20 27 14 6 7 3 11 5 2 2 3 14 5 2 3 2 2 2 4 2 2 2 7 6 3 3 16 6 2 4 6 7 60 12 31 56 4 6 19 4 12 8 5 3 7 59 18 2 2 2 2 3 8 15 5 4 6 4 5 12 4 3 2 1 2 2 1 2 3 2 2 2 3 17 5 13 4 3 3 2 2 25 90 36 19 6 11 26 21 11 10 2 3 15 6 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 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 1 2 2 2 1 2 2 2 2 2 2 2 2 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 1 2 3 3 2 2 3 3 1 3 5 9 8 33 100 22 14 67 32 6 8 4 0 4 4 2 2 3 3 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 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 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 2 2; 1HNMR: 96 95 d 1H J 15 | 90 89 d 1H J 13 | 82 81 dt 1H J 18 141 | 80 79 q 1H J 7 | 79 79 t 1H J 17 | 78 77 dd 1H J 49 75 | 76 75 ddq 1H J 10 30 121 | 72 71 ddd 1H J 29 75 104 | 69 69 dt 1H J 16 121 | 53 53 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)OC(=O)c2c(cccc2OS(=O)(=O)C(F)(F)F)O1 | ir: 4 5 3 78 5 7 2 4 11 24 9 2 6 14 41 6 20 9 3 1 1 4 16 3 2 26 3 2 1 2 2 10 7 2 2 2 1 3 3 4 3 2 1 2 2 3 3 45 6 9 5 85 15 3 1 1 1 2 1 1 2 2 4 2 4 1 3 3 10 60 23 2 28 11 25 1 3 2 1 1 2 3 6 3 5 29 2 1 2 7 1 1 5 33 2 2 5 18 8 7 4 11 33 16 1 2 2 1 1 4 19 7 9 8 19 1 3 7 5 4 2 2 2 2 2 2 9 13 29 10 2 3 2 8 4 1 1 2 2 12 21 6 2 0 16 1 1 2 2 1 6 15 4 0 0 2 1 100 14 9 3 2 1 2 2 1 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 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 2 2 1 1 2 7 3 2 1 1 2 2 3 2 2 2 3 3 4 9 2 9 76 28 4 3 2 1 1 3 1 2 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; 1HNMR: 74 73 dd 1H J 73 82 | 71 71 dd 1H J 9 81 | 70 69 dd 1H J 9 73 | 16 16 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(/C=C/C(=O)OC(C)(C)C)cc2ccccc12 | ir: 8 6 35 30 27 6 4 9 7 15 37 15 8 6 5 13 4 4 2 2 2 2 2 4 3 5 4 2 2 2 7 2 6 1 2 2 2 1 2 14 3 3 21 42 4 2 3 6 3 3 5 3 2 2 2 2 2 2 5 4 22 1 5 3 6 11 3 3 15 10 9 10 3 5 10 8 7 2 3 3 4 36 5 4 2 7 2 1 2 2 2 3 3 10 6 7 5 3 3 4 9 26 10 4 4 8 13 16 6 7 20 5 5 8 3 2 2 3 5 6 11 9 20 5 3 10 6 8 6 13 19 17 6 14 19 8 12 12 4 3 3 2 2 6 8 16 100 14 10 72 5 5 6 23 3 0 1 17 7 3 6 4 2 0 1 3 2 0 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 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 2 1 2 2 1 1 2 2 1 3 4 3 1 2 2 2 1 2 3 3 4 10 19 29 25 71 68 61 9 8 4 3 3 2 2 2 2 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 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 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; 1HNMR: 85 85 m 1H | 82 81 d 1H J 23 | 80 79 m 1H | 77 77 t 1H J 20 | 77 76 d 1H J 152 | 76 75 m 2H | 64 63 d 1H J 152 | 39 39 s 3H | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(Cl)nc1N(C)CCCO | ir: 1 1 2 1 1 1 1 2 1 1 3 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 4 4 6 9 8 3 2 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 2 2 1 1 2 1 1 5 1 2 11 7 24 15 5 9 3 2 2 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 4 0 1 2 1 1 1 1 1 1 1 2 2 1 3 8 2 2 1 5 2 2 2 2 1 1 1 2 13 7 2 2 1 1 14 0 2 1 0 0 1 1 1 2 11 1 1 1 2 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 0 1 1 1 0 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 2 3 2 2 2 2 3 2 1 2 4 1 6 2 2 2 3 7 6 6 5 6 5 3 6 3 8 10 30 100 30 11 4 9 6 4 4 3 2 7 2 3 2 3 4 5 3 2 2 3 4 3 2 1 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; 1HNMR: 80 80 d 1H J 8 | 41 40 m 1H | 37 36 q 2H J 58 | 35 35 t 2H J 71 | 31 31 s 2H | 23 23 d 3H J 7 | 19 18 tt 2H J 58 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2scc(C)n2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1 | ir: 3 3 17 19 4 4 9 3 3 3 4 3 4 4 6 6 5 3 9 5 5 17 1 5 3 2 2 2 2 2 13 2 4 6 16 6 2 5 2 3 3 2 4 8 4 12 10 2 2 7 8 3 6 61 14 10 4 1 2 6 5 3 2 7 3 52 22 36 4 25 9 8 2 2 10 5 2 2 3 3 4 16 5 3 5 25 16 33 23 4 8 5 4 3 1 2 3 5 5 4 7 15 6 9 8 19 8 7 8 6 3 11 10 15 12 8 6 6 10 12 5 11 11 22 5 3 7 5 10 4 4 6 24 5 56 8 8 3 5 6 3 5 2 5 5 11 8 6 8 13 6 0 24 7 6 4 4 5 13 4 3 5 3 1 2 2 1 1 1 2 1 1 1 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 2 1 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 3 3 4 5 3 4 6 12 5 21 26 10 21 6 100 22 41 8 3 4 3 8 2 2 2 1 2 2 2 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 dd 1H J 50 85 | 77 76 dd 1H J 22 121 | 73 72 ddd 1H J 22 85 105 | 58 57 q 1H J 15 | 32 31 p 1H J 53 | 31 30 ddd 2H J 63 91 115 | 28 28 tq 2H J 11 58 | 27 26 t 2H J 57 | 25 25 t 3H J 10 | 23 22 m 4H | 23 22 m 1H | 21 20 dddd 2H J 52 63 92 143 | 19 18 dddd 2H J 53 64 91 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCNC(=O)c1nnc2c(-c3cn[nH]c3)cccc2c1N | ir: 2 2 5 5 2 1 0 2 3 3 12 5 4 4 11 5 3 2 4 4 2 2 1 2 2 2 2 7 5 10 7 1 1 1 1 1 1 2 2 2 2 0 8 5 2 1 6 9 3 5 3 5 3 3 8 2 1 2 3 3 5 2 1 1 2 6 2 2 2 3 1 1 1 1 1 1 1 1 2 1 2 1 2 14 1 3 2 2 1 1 1 2 1 1 2 2 4 2 1 1 2 3 1 2 1 4 0 1 1 2 1 3 2 1 1 1 2 4 1 3 1 5 2 2 7 2 1 1 2 1 1 2 1 1 1 1 1 1 11 21 2 1 2 2 2 0 2 6 17 17 11 2 1 2 4 2 1 1 2 23 8 12 2 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 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 9 6 6 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 7 1 2 5 10 11 100 6 3 2 3 2 9 8 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 0 0 1 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 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: 84 84 d 1H J 16 | 83 82 m 1H | 80 79 m 2H | 78 77 t 1H J 54 | 77 76 t 1H J 85 | 74 73 s 2H | 34 34 q 2H J 53 | 16 15 qt 2H J 54 72 | 9 8 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cc(CN2CCOCC2)c(F)cc1Cl | ir: 1 1 2 1 6 2 1 1 1 1 1 2 1 0 1 0 0 0 1 1 3 3 1 1 0 12 1 4 3 1 1 1 1 1 0 1 2 0 0 0 0 0 2 1 1 0 1 1 1 2 4 1 2 1 5 3 4 8 3 1 1 1 1 3 3 4 2 12 24 18 5 3 3 18 1 0 1 2 1 7 55 6 4 2 2 6 11 3 1 2 1 4 7 4 5 3 11 11 5 2 4 3 3 1 1 1 0 0 1 0 0 0 1 2 1 1 1 0 1 1 1 0 0 2 2 2 2 1 4 1 0 1 4 3 0 1 1 1 2 6 0 0 0 0 0 0 2 1 1 1 3 15 18 2 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 0 0 0 0 0 0 1 0 0 1 1 2 1 1 1 0 1 1 1 2 8 3 7 100 9 4 1 1 1 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 72 71 dddd 2H J 11 20 43 121 | 37 36 m 6H | 26 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F | ir: 7 3 4 9 1 2 2 2 1 3 2 3 59 7 3 2 1 1 3 2 5 2 1 1 3 1 2 2 4 5 30 4 4 3 2 0 1 1 2 1 6 59 2 2 1 1 1 1 1 0 1 3 2 0 1 1 6 2 1 1 1 1 2 2 2 5 4 3 10 12 16 3 4 2 2 2 1 4 20 3 13 2 0 1 1 0 1 1 1 1 0 1 1 1 0 0 2 2 1 1 2 1 2 3 2 1 0 1 1 1 0 2 1 4 7 26 33 4 4 3 1 3 2 21 5 3 1 1 1 3 1 1 1 1 14 4 1 0 1 1 3 4 14 100 23 26 23 4 2 1 1 1 1 1 1 1 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 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 1 0 0 0 0 0 1 2 1 1 1 1 1 1 1 1 1 2 3 5 2 6 11 4 69 18 6 5 2 1 1 2 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: 81 80 m 2H | 80 80 m 2H | 76 75 dddd 2H J 14 28 57 89 | 75 74 m 4H | 56 55 tt 1H J 17 68 | 50 49 ddq 1H J 15 31 75 | 49 48 dtd 1H J 29 38 70 | 47 47 ddd 1H J 16 38 117 | 45 44 ddd 1H J 18 39 117 | 33 33 d 3H J 15 | 15 14 d 1H J 15 | 14 14 d 1H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(N(C)c2nc(NC(=O)C(C)(C)C)nc3[nH]c4ccccc4c23)c1 | ir: 1 3 3 3 1 3 3 2 3 1 1 1 2 2 4 2 3 8 4 6 4 2 5 3 7 3 2 2 2 5 2 5 4 11 6 3 12 9 4 5 3 3 2 14 74 10 6 18 3 3 2 2 1 1 1 4 1 1 1 1 2 2 3 2 3 2 4 3 6 5 3 2 1 2 2 4 3 1 2 1 2 2 2 6 2 2 2 2 1 1 1 1 1 1 1 2 4 4 2 1 1 1 1 14 1 1 2 2 2 5 3 1 1 1 2 1 2 6 2 2 2 3 2 1 1 1 2 4 2 2 3 4 2 2 2 1 2 3 5 7 8 11 4 3 8 10 23 13 6 16 4 4 35 10 9 0 11 100 4 9 4 4 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 2 6 5 11 67 12 7 2 2 2 2 1 1 1 2 2 1 1 1 1 1 2 2 2 2 3 6 16 17 21 21 15 5 4 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; 1HNMR: 98 98 s 1H | 81 81 dd 1H J 15 73 | 75 75 dd 1H J 21 73 | 74 73 m 3H | 72 72 ddt 1H J 10 68 81 | 69 69 m 2H | 67 67 m 1H | 38 38 s 3H | 38 37 s 3H | 11 11 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C(=O)c1cnn(C)c1C(=O)Nc1ccn2nc(N3CCOCC3)nc2c1)C1CC1 | ir: 2 3 4 7 4 4 3 2 1 1 2 2 2 8 10 2 4 2 1 2 1 2 1 1 1 1 1 1 4 2 4 5 1 0 1 3 2 4 6 11 13 12 27 29 6 3 5 6 4 2 3 3 5 6 29 11 12 2 3 0 2 10 3 1 1 1 1 2 1 1 2 1 3 6 1 3 2 2 5 4 4 3 2 1 1 1 3 2 2 3 1 2 2 3 2 3 15 8 8 5 9 8 3 4 8 3 3 4 4 2 1 1 2 2 3 3 2 2 1 3 6 7 0 2 6 4 10 11 3 3 7 3 2 2 7 4 2 1 1 1 5 5 3 1 0 1 88 25 9 3 10 23 16 13 3 5 2 6 18 0 7 100 15 3 2 1 1 2 1 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 0 0 0 0 0 0 0 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 1 0 0 1 1 1 1 1 1 1 2 2 2 1 1 1 5 3 4 10 6 4 5 15 24 9 12 6 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 11 37 34 9 3 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 0 0; 1HNMR: 99 99 s 1H | 88 88 d 1H J 75 | 78 78 s 1H | 76 76 d 1H J 17 | 75 75 dd 1H J 13 75 | 41 41 s 2H | 39 38 dd 4H J 52 60 | 37 36 dd 4H J 52 59 | 34 33 dtdd 1H J 15 48 63 79 | 29 29 d 3H J 14 | 10 9 m 2H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2c(nc1SCc1ccccc1)CCC(C(C)(C)C)C2 | ir: 20 27 14 6 4 7 13 9 4 6 7 5 7 7 6 4 3 5 5 4 4 6 7 5 4 5 6 7 8 12 9 11 5 8 9 0 49 100 43 26 8 7 5 20 8 6 6 6 8 44 9 7 6 3 8 6 5 24 4 4 5 11 10 5 5 5 7 6 15 13 10 10 5 9 11 5 7 10 8 5 4 5 5 4 5 7 23 5 14 9 6 21 7 5 5 7 16 9 5 5 6 5 4 4 5 5 4 7 6 10 13 13 10 10 10 16 8 6 24 13 12 18 8 13 15 5 6 6 9 9 7 13 8 13 24 16 13 8 16 7 9 7 28 79 37 16 14 13 58 15 8 8 8 6 5 4 5 5 5 4 8 6 4 4 4 5 4 5 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 4 4 4 5 4 4 4 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 5 5 5 5 5 6 6 6 8 6 10 23 10 6 3 7 6 11 15 41 14 14 19 28 8 6 6 6 5 4 4 4 4 4 4 4 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 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 4 4 4 4 4 4 4 4; 1HNMR: 78 78 t 1H J 9 | 74 74 dq 2H J 10 72 | 74 73 m 2H | 73 72 ddt 1H J 13 64 79 | 42 42 t 2H J 9 | 39 38 s 3H | 31 29 m 3H | 28 27 ddd 1H J 7 86 157 | 20 19 m 1H | 18 16 m 2H | 9 9 d 8H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Cl)ccc1NS(=O)(=O)c1cccs1 | ir: 4 6 2 3 4 3 1 6 4 13 24 25 18 3 3 13 9 4 10 6 4 7 6 5 5 3 3 7 7 4 5 4 13 10 7 9 13 14 8 45 53 10 7 11 13 8 9 8 4 2 7 8 3 5 23 49 37 7 4 6 3 0 16 12 14 18 17 15 4 1 3 4 2 0 3 5 4 3 5 6 3 19 29 3 17 16 52 28 21 4 3 4 1 3 7 10 16 24 19 5 2 3 4 5 12 24 3 2 1 3 7 37 16 5 14 9 11 26 22 8 7 4 6 6 5 3 4 2 1 9 11 8 2 3 3 2 1 3 3 2 2 2 3 3 13 28 16 6 2 10 14 4 35 24 7 1 2 4 3 0 1 3 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 2 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 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 2 3 2 1 1 3 2 1 2 3 2 2 2 3 2 2 2 3 2 1 2 3 3 2 3 6 4 3 28 63 69 41 91 60 25 0 4 4 2 0 3 3 1 1 2 3 2 2 3 3 3 3 3 6 13 45 68 100 6 3 4 3 0 1 3 3 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 91 91 s 1H | 76 76 dd 1H J 18 70 | 75 75 d 1H J 79 | 74 74 dd 1H J 16 51 | 72 71 dd 1H J 49 70 | 71 71 dd 1H J 22 79 | 69 69 d 1H J 22 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(CSc1ccc(Br)c(F)c1)OCC | ir: 3 2 4 6 9 3 10 4 3 4 8 5 7 3 7 17 9 10 4 7 3 5 4 2 2 2 2 2 2 2 2 2 3 5 5 4 3 2 2 2 2 3 4 2 3 2 2 2 3 4 9 14 85 65 89 11 11 4 5 8 2 0 5 20 5 1 8 45 17 3 6 12 16 11 39 57 89 74 95 0 11 8 4 2 4 7 4 2 11 25 4 5 6 4 2 3 5 4 9 2 3 2 2 3 3 3 5 5 15 5 4 14 18 18 12 9 8 7 14 8 57 17 5 11 7 4 2 5 23 14 4 3 3 3 3 2 2 5 61 3 3 1 1 2 3 2 3 24 3 2 2 11 7 3 3 2 2 3 8 13 2 2 2 2 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 9 6 5 3 3 5 9 5 7 4 5 8 12 16 100 17 6 82 73 15 8 5 4 2 4 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 2 2 2 2; 1HNMR: 75 74 dd 1H J 47 92 | 71 70 dd 1H J 23 92 | 70 69 dd 1H J 22 121 | 49 49 t 1H J 27 | 37 36 dq 2H J 63 113 | 36 35 dq 2H J 63 113 | 32 31 d 2H J 27 | 12 12 t 6H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC(CO)(CCCC)COC | ir: 9 11 20 17 44 31 17 61 72 53 49 24 15 28 20 3 5 6 3 5 3 8 5 4 2 3 2 3 3 2 3 1 4 3 2 4 2 3 2 4 6 10 3 5 2 2 2 6 3 1 3 2 4 5 3 5 3 8 20 9 4 0 3 2 3 1 3 12 14 4 2 3 3 2 2 4 2 1 5 7 2 1 2 4 3 24 32 27 20 14 73 76 67 100 14 18 8 6 4 6 5 4 4 5 4 5 4 4 10 6 6 4 3 3 4 6 7 8 5 7 9 5 3 2 3 3 5 4 4 4 3 5 2 1 1 0 1 1 1 1 1 1 1 1 0 1 0 0 1 1 0 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 0 0 0 1 0 0 0 1 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 1 0 0 0 1 0 0 1 1 1 1 1 0 2 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 5 2 3 1 3 5 7 6 5 5 2 4 7 7 12 11 3 4 4 3 2 2 3 3 30 71 14 2 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 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 1 0 1 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; 1HNMR: 35 35 d 2H J 57 | 35 34 s 1H | 33 33 s 2H | 30 29 t 1H J 57 | 15 14 dt 2H J 83 135 | 14 11 m 12H | 9 9 t 5H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CN1CCOc2ccc(NC(=O)NCc3ccccc3)cc2C1=O | ir: 3 4 1 1 3 2 3 4 8 7 11 5 28 17 25 13 5 8 19 32 67 61 96 47 20 15 9 4 13 12 16 8 2 5 2 9 8 18 19 59 100 89 39 7 2 12 14 8 2 4 3 0 5 22 15 49 6 3 4 0 1 1 2 2 6 3 3 9 22 4 2 1 2 1 2 3 5 7 21 9 6 4 2 8 7 3 4 7 8 40 9 7 7 4 3 3 3 7 4 2 3 4 12 3 4 15 37 2 1 1 2 1 6 8 3 2 6 4 5 5 1 4 5 4 7 13 6 7 7 4 5 6 2 4 4 13 4 2 3 5 8 39 9 26 27 11 15 7 10 11 76 56 68 46 5 3 2 2 1 3 0 1 1 1 2 2 1 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 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 0 0 0 1 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 1 2 1 2 2 3 3 2 2 2 3 3 7 13 18 16 33 63 18 11 7 3 2 3 1 4 12 2 1 1 1 1 1 2 2 6 5 5 17 18 42 37 30 13 5 1 3 1 1 0 0 1 1 0 0 1 1 1 1 1 1 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 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; 1HNMR: 85 85 s 1H | 79 79 d 1H J 22 | 75 75 dd 1H J 22 90 | 74 72 m 3H | 73 73 s 3H | 71 71 d 1H J 90 | 67 67 t 1H J 52 | 43 43 t 2H J 64 | 42 41 m 4H | 37 36 t 2H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1OC)C(C)(C)N1CCc3cc4c(cc3C1C2C)OCO4 | ir: 2 3 5 3 3 2 0 3 2 12 4 2 3 15 3 3 4 6 4 7 13 5 8 4 3 2 5 1 4 11 2 4 4 1 2 2 3 1 1 1 1 2 1 2 2 6 8 2 1 1 2 6 4 35 59 12 10 9 10 6 8 10 9 6 24 36 42 91 86 24 9 21 12 4 6 18 3 7 4 5 3 3 12 5 1 1 2 3 13 6 6 5 5 4 24 14 4 9 10 31 21 21 16 16 22 27 4 7 9 6 4 3 2 7 19 4 5 6 5 4 8 5 2 4 1 10 6 4 4 6 5 11 17 8 6 7 9 7 6 1 17 5 8 17 17 11 2 3 5 1 2 2 77 23 7 0 0 2 1 1 4 2 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 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 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 2 6 3 2 3 2 2 6 3 8 3 4 13 17 23 15 30 100 76 13 6 5 2 3 1 2 1 0 1 1 1 0 1 1 1 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 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; 1HNMR: 68 68 m 1H | 68 67 d 1H J 78 | 67 66 d 1H J 8 | 66 66 t 1H J 9 | 59 59 m 2H | 42 42 m 1H | 39 38 d 6H J 26 | 34 33 m 1H | 33 32 ddd 1H J 37 62 123 | 31 30 ddd 1H J 38 64 121 | 30 29 dddd 1H J 9 37 64 136 | 29 28 dddd 1H J 9 38 64 136 | 17 17 s 2H | 16 16 s 2H | 12 12 dd 3H J 15 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCCCSCc1ccccc1 | ir: 1 2 6 2 1 1 1 3 3 1 1 2 3 8 9 4 3 2 6 19 14 20 19 19 4 2 2 2 2 3 1 1 1 1 1 2 8 6 7 3 6 7 4 2 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 3 5 1 1 0 0 0 2 3 5 8 30 24 15 6 1 1 1 2 3 2 16 2 1 1 1 1 1 1 2 4 2 1 2 1 1 3 2 4 2 1 1 1 3 4 6 5 2 1 2 6 2 4 6 3 3 1 1 1 1 1 2 1 1 1 1 3 5 6 3 1 1 2 3 2 15 27 5 12 2 2 2 0 1 2 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 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 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 1 1 0 0 1 1 1 1 1 2 2 2 1 1 1 1 1 2 8 8 4 5 19 6 3 2 0 1 2 1 5 29 100 4 3 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; 1HNMR: 74 73 m 4H | 73 72 dtd 1H J 27 50 63 | 36 36 s 2H | 26 25 m 2H | 24 24 m 2H | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1COc2ccc(-c3c(-c4ccccc4)nc4ccccn34)cc2N1 | ir: 5 3 3 2 4 7 6 1 1 3 1 1 2 4 5 37 10 15 19 10 1 2 2 4 1 14 23 11 22 32 61 59 9 11 9 10 11 16 7 6 14 11 6 3 6 1 2 1 1 3 5 9 6 10 7 3 3 4 1 1 2 4 4 3 14 15 21 16 15 12 4 2 1 1 2 1 1 5 6 1 1 1 1 2 4 2 1 1 1 2 2 2 8 4 4 2 1 3 8 6 26 2 6 2 1 2 3 1 1 1 1 2 4 4 13 3 2 2 2 7 5 8 5 4 4 1 3 0 5 7 15 12 12 11 13 11 2 1 1 5 5 11 9 10 17 11 8 4 4 6 60 11 9 5 5 4 48 1 2 2 1 0 1 13 7 1 1 2 1 0 1 1 0 0 0 1 1 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 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 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 3 2 1 1 1 1 4 3 5 22 18 39 100 31 18 7 2 4 3 1 1 2 2 1 1 2 1 1 1 1 2 2 6 9 5 9 36 41 9 18 11 2 2 2 2 1 1 0 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 1 0 0 0 1 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; 1HNMR: 96 96 s 1H | 91 90 dd 1H J 13 81 | 79 79 ddd 1H J 14 69 82 | 78 78 dd 1H J 14 81 | 78 77 d 1H J 22 | 76 76 dd 1H J 22 81 | 76 75 m 2H | 74 74 m 1H | 73 72 m 2H | 72 72 ddd 1H J 15 70 82 | 71 70 d 1H J 81 | 46 46 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)C1=C[C@H](OC(C)=O)CC1 | ir: 9 4 7 3 1 2 3 1 1 2 2 2 1 3 4 4 1 7 20 20 10 12 7 7 6 62 45 52 19 21 11 6 3 3 3 1 1 2 2 1 1 3 2 1 2 2 3 1 4 3 2 1 1 3 2 1 2 4 2 3 6 18 16 29 22 11 23 31 38 44 31 9 28 19 32 46 17 8 7 2 2 2 2 2 2 3 2 1 3 2 1 1 3 3 0 1 3 3 3 28 72 35 9 8 6 4 6 4 4 14 8 10 25 18 12 10 6 8 10 20 7 21 24 44 66 35 18 13 8 8 9 8 10 4 5 5 6 2 2 2 2 3 4 47 80 100 11 1 1 4 8 16 20 26 9 6 3 2 2 4 4 1 3 3 2 1 1 3 2 1 2 3 2 0 1 3 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 1 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 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 3 4 7 4 5 6 7 12 5 16 17 5 9 16 8 20 26 30 74 37 43 13 9 19 24 13 21 17 12 4 3 1 1 2 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 2 1 1 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 1 1 1 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 1 1 2 1 0 1 2; 1HNMR: 58 57 dp 1H J 9 51 | 53 52 tddd 1H J 11 18 28 48 | 51 51 p 1H J 8 | 50 50 p 1H J 14 | 23 21 m 3H | 20 20 s 2H | 20 19 ddddd 1H J 9 48 66 79 125 | 17 17 t 3H J 12 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1[nH]c(=O)c(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1Cl | ir: 5 4 5 4 6 5 6 4 4 4 4 4 4 5 4 4 4 4 4 4 10 4 5 5 5 5 5 5 5 5 4 7 5 4 5 11 6 5 5 5 6 4 4 5 5 5 5 5 13 81 9 5 5 5 5 5 5 4 5 5 8 5 5 5 7 6 22 29 14 17 6 9 6 6 6 4 5 5 4 4 4 5 4 4 4 4 5 4 4 4 5 6 6 9 5 4 4 5 6 5 4 5 5 37 6 5 4 5 4 5 6 4 4 4 4 5 5 5 10 11 5 4 5 5 5 7 14 9 12 5 4 5 5 4 4 5 5 0 7 4 4 5 7 10 5 5 5 4 4 11 11 4 4 5 5 3 14 9 7 40 100 6 6 4 7 6 5 5 4 4 4 4 4 4 4 4 4 5 4 4 5 5 16 6 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 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 5 5 5 5 5 4 5 4 4 4 4 5 5 9 8 15 15 26 13 8 14 5 5 5 6 5 5 5 4 4 4 4 4 4 5 5 6 21 6 6 5 72 46 36 15 8 4 5 5 5 4 5 4 5 4 4 4 4 4 4 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 74 73 t 1H J 22 | 73 73 m 2H | 68 68 s 1H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCCCl)c1ccc2c(c1)Cc1cc(C(=O)CCCCl)ccc1-2 | ir: 2 4 7 7 10 7 3 3 8 5 5 4 6 3 2 2 1 2 2 2 5 12 3 7 13 6 8 4 2 3 3 2 6 27 24 11 3 6 5 20 14 6 5 7 13 6 6 11 75 51 21 1 5 17 13 8 2 4 7 3 2 8 3 2 2 5 3 1 2 3 8 15 4 3 2 3 3 4 1 1 2 2 1 4 30 18 2 0 3 6 13 1 3 2 0 1 2 2 1 2 5 3 6 2 4 3 3 9 9 6 4 3 4 5 7 6 16 21 20 17 14 23 7 9 9 8 4 8 31 8 6 11 12 15 32 4 5 6 14 31 19 100 18 11 4 4 1 2 1 1 14 9 9 2 2 2 2 1 1 2 1 0 1 3 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 0 2 2 1 1 2 2 1 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 1 1 2 2 1 3 7 5 11 14 8 4 2 6 5 8 33 42 19 18 42 57 19 11 6 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 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 1 2 1 1 1 2 1 1 1 2; 1HNMR: 80 79 m 4H | 79 78 dd 2H J 20 84 | 41 40 t 2H J 9 | 37 37 t 4H J 36 | 31 30 t 4H J 72 | 22 21 tt 4H J 36 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NCCc2[nH]c(-c3cccc4ccc(Nc5ccncc5)nc34)cc21 | ir: 4 3 2 3 2 2 4 5 25 3 2 17 6 4 3 2 2 7 7 5 2 5 6 6 3 5 2 2 4 4 10 3 8 2 2 2 4 3 2 3 2 2 3 15 66 26 11 9 4 2 1 4 41 7 4 4 5 3 1 3 2 4 2 3 3 1 1 1 2 3 2 1 6 12 6 6 2 3 1 2 1 2 2 1 1 1 1 1 5 3 3 4 12 4 2 1 3 2 1 1 3 8 3 40 2 1 3 3 22 1 3 5 1 1 2 2 0 2 9 8 10 5 5 7 2 3 2 2 9 6 2 2 1 2 1 1 1 2 9 2 2 2 7 5 2 3 15 5 12 5 9 12 13 2 4 10 31 16 3 19 3 31 51 11 9 12 4 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 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 3 4 5 16 29 24 22 13 3 5 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 7 10 14 11 30 100 42 6 5 3 5 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 98 97 s 1H | 96 96 s 1H | 84 84 m 2H | 82 81 dd 2H J 82 167 | 79 78 d 1H J 86 | 77 76 t 1H J 85 | 75 75 s 1H | 74 74 t 1H J 40 | 73 72 m 3H | 36 36 td 2H J 31 39 | 31 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CC(C)c1cc(CC(F)(F)F)ccc1N | ir: 24 14 7 19 9 6 3 4 15 13 6 7 4 2 1 1 1 2 2 2 3 3 2 1 1 2 1 2 1 2 2 3 5 4 2 6 5 4 24 9 3 4 2 2 2 2 2 1 1 1 1 1 1 8 11 3 2 3 2 1 2 1 2 3 1 3 1 1 5 2 1 2 4 2 2 3 9 5 9 4 2 3 1 1 1 1 3 3 6 24 6 5 6 1 1 1 2 2 2 3 5 35 7 12 12 9 2 2 5 3 1 2 2 1 2 1 2 5 7 8 4 2 2 2 2 2 2 2 1 2 2 3 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 3 3 8 5 5 14 13 30 100 5 5 2 3 3 20 1 1 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 1 0 1 1 1 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 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 1 1 1 1 0 1 1 1 1 1 2 1 1 1 2 2 1 1 3 1 1 3 2 2 6 9 6 9 6 6 4 3 2 1 1 1 1 1 1 1 0 1 1 1 2 2 1 26 1 1 1 1 1 1 1 1 1 2 23 75 15 8 1 1 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 2 1 2 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 0 0 0 1; 1HNMR: 71 70 m 2H | 66 66 d 1H J 79 | 39 39 s 2H | 32 31 qt 2H J 9 99 | 28 27 m 1H | 18 17 dt 1H J 77 130 | 17 15 m 2H | 13 12 d 3H J 68 | 10 9 d 3H J 63 | 9 8 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)N1CCC[C@@H](OC)[C@@H]1CC(=O)CBr | ir: 9 10 18 14 17 11 22 16 32 60 27 14 14 9 4 7 7 6 7 10 6 15 5 6 4 2 2 3 3 2 1 3 3 2 2 3 3 3 4 3 3 1 5 9 13 0 3 5 23 5 6 3 10 2 4 7 3 2 5 6 7 7 6 5 4 2 10 14 5 6 6 6 3 3 4 4 5 3 3 4 4 10 7 3 3 2 3 3 3 5 7 5 2 3 8 7 3 3 3 4 4 5 5 8 7 17 13 19 8 11 18 10 15 27 45 21 22 17 18 30 19 36 24 22 5 18 17 5 6 8 11 6 4 4 9 7 11 24 15 7 9 30 35 14 6 9 3 5 5 1 100 13 0 5 3 0 2 4 3 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 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 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 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 2 2 3 2 2 2 3 2 1 2 3 3 1 3 4 4 4 13 18 16 6 6 6 7 5 7 14 48 39 11 7 2 2 2 3 2 2 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 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: 41 40 q 1H J 85 | 39 38 m 2H | 37 36 m 4H | 35 34 ddd 1H J 37 64 122 | 34 33 d 3H J 14 | 30 29 dd 1H J 84 161 | 27 27 dd 1H J 84 161 | 19 17 m 4H | 16 15 ddt 1H J 65 93 131 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(F)c(N2CCCCC2)cc1N | ir: 50 19 27 6 6 10 8 22 39 39 74 36 10 11 18 9 5 7 4 10 2 6 9 6 4 11 4 2 3 7 4 3 3 1 2 1 2 2 3 1 3 3 1 3 1 2 2 2 2 4 5 3 2 1 3 2 1 5 3 2 2 1 2 1 2 3 4 19 29 2 2 7 3 5 5 6 8 3 2 1 6 10 12 2 7 3 5 9 3 3 2 1 3 2 3 2 1 2 2 1 0 2 4 5 2 3 1 7 3 1 7 4 2 3 2 4 1 2 1 2 1 1 1 1 2 4 4 4 5 1 1 1 1 2 2 1 1 1 1 1 1 0 1 3 1 1 1 3 9 14 9 10 28 41 13 8 9 28 100 18 4 3 2 1 4 2 1 0 1 1 1 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 0 0 1 1 2 1 1 2 2 2 1 1 2 3 5 6 6 9 10 2 1 1 1 0 1 1 1 0 1 1 1 0 1 2 3 18 66 39 0 0 1 1 0 1 2 3 6 90 80 18 3 3 0 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 2 2 2 2 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; 1HNMR: 64 63 d 1H J 42 | 61 60 d 1H J 121 | 43 42 s 2H | 39 39 s 2H | 33 32 m 4H | 17 15 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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