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CCCCCCCC(=O)NCCCCCC(=O)OC | ir: 2 2 1 2 2 1 3 1 1 1 1 1 1 1 1 2 1 1 1 1 2 3 3 5 9 22 20 13 11 12 11 7 10 14 4 1 3 3 3 6 2 3 3 2 3 2 2 1 1 0 1 1 1 0 1 1 1 0 1 1 2 0 2 1 3 1 1 2 1 1 1 1 1 2 1 1 1 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 1 1 1 1 2 1 5 3 3 2 2 1 1 1 4 4 2 3 1 2 8 11 6 7 10 4 10 9 15 7 10 6 3 5 10 4 2 1 1 1 3 2 3 1 0 2 1 1 2 7 8 20 63 42 100 35 8 4 2 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 2 2 5 3 2 3 3 3 2 2 2 2 18 6 6 2 2 1 1 1 0 0 0 0 1 0 0 1 1 0 0 1 2 1 1 2 5 17 10 32 22 15 9 5 6 2 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 59 58 t 1H J 49 | 37 36 s 2H | 31 31 m 2H | 23 23 t 2H J 85 | 22 21 t 2H J 84 | 17 15 m 6H | 14 13 m 2H | 13 12 m 8H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2)nc(Cl)n1 | ir: 4 5 3 3 3 3 3 4 5 21 30 11 20 5 4 3 4 5 3 3 3 4 4 3 5 8 5 22 5 8 8 8 6 4 4 9 53 78 8 0 35 3 6 5 4 4 3 6 7 6 5 2 3 4 3 2 3 4 3 3 4 6 10 8 12 20 14 7 13 17 4 7 6 30 8 5 5 8 5 9 5 3 3 9 22 26 12 29 5 3 4 4 4 6 5 17 7 6 10 5 4 4 4 4 4 3 4 24 10 5 5 4 5 3 3 3 4 4 5 6 9 10 4 6 6 5 11 4 6 5 7 4 5 3 6 7 4 3 2 4 11 17 30 34 5 7 5 3 3 3 3 3 3 3 3 3 4 7 100 5 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 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 20 24 3 3 3 3 3 4 7 17 9 7 65 26 11 4 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 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 3 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 79 79 m 2H | 77 76 m 1H | 76 75 m 2H | 65 65 d 1H J 9 | 47 47 d 2H J 7 | 39 36 m 7H | 35 34 ddd 1H J 37 62 143 | 13 13 d 2H J 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 | ir: 16 23 17 15 23 39 25 39 46 45 54 27 14 29 13 9 15 14 8 11 12 21 13 13 8 12 17 19 10 16 17 11 15 32 17 13 14 35 57 100 90 29 17 17 37 44 40 19 10 9 11 7 7 7 6 0 14 10 7 3 6 7 13 19 9 5 8 11 26 32 9 6 6 7 2 9 7 10 11 8 6 8 6 5 9 8 4 12 60 25 24 17 37 56 49 86 38 45 8 9 18 10 2 8 11 12 26 11 31 26 55 17 5 12 6 12 5 9 10 18 16 25 11 18 11 9 8 12 11 9 13 90 59 13 16 33 7 5 5 7 6 8 20 40 29 83 88 76 71 24 51 35 13 7 7 4 4 2 3 4 3 2 3 4 3 2 3 4 3 1 3 4 3 2 3 4 3 1 3 4 2 1 3 4 2 2 3 4 2 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 4 3 2 2 4 3 1 3 4 3 2 3 4 3 2 3 5 3 2 3 4 4 3 3 5 3 1 3 4 3 2 3 4 3 2 3 4 2 2 4 3 2 2 4 4 2 2 4 3 2 2 4 3 2 3 5 4 3 4 7 10 9 12 9 6 6 11 12 13 17 32 34 40 87 66 18 23 34 30 22 5 4 6 4 3 4 3 4 4 3 4 7 8 7 10 35 25 69 47 63 36 16 14 6 3 4 4 4 3 2 4 3 2 2 3 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 2 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; 1HNMR: 74 73 m 5H | 70 70 d 1H J 98 | 52 51 s 2H | 43 42 ddt 1H J 17 34 54 | 37 37 dt 1H J 50 117 | 36 35 m 1H | 35 33 m 4H | 22 21 m 1H | 20 19 m 2H | 19 18 m 2H | 9 9 dd 3H J 15 61 | 9 9 dd 3H J 15 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1ccc(-c2ccccc2)cc1)C1CCN(CCc2c[nH]c3ccccc23)CC1 | ir: 7 10 2 9 22 7 8 4 5 4 6 7 8 13 4 17 8 7 11 11 6 4 4 8 22 52 11 12 22 8 5 12 7 2 6 18 16 31 15 37 33 13 68 23 50 5 6 6 4 1 13 10 8 2 7 11 30 20 10 7 7 5 5 9 6 1 6 14 13 20 50 11 3 5 12 17 8 7 14 6 7 27 31 10 42 18 9 7 3 3 5 5 1 3 8 13 38 8 11 9 11 6 7 14 17 13 40 26 55 17 6 8 5 8 14 9 6 14 12 17 10 13 12 16 6 26 32 12 11 14 6 10 10 11 12 31 6 30 14 5 28 11 100 52 3 12 8 4 6 15 27 24 12 32 8 2 3 6 4 1 5 9 4 1 3 6 3 0 2 5 3 0 3 5 2 0 3 5 2 0 3 5 2 1 3 4 2 1 3 4 1 1 3 4 1 1 4 4 1 1 4 4 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 5 3 0 2 5 2 0 2 5 2 0 3 5 2 0 3 4 2 1 3 4 2 1 4 6 2 1 3 4 2 1 3 4 1 2 4 4 1 1 4 4 1 2 4 3 1 3 5 3 1 2 5 4 3 4 8 7 4 6 9 8 6 9 13 35 26 49 94 86 20 25 50 10 8 8 7 4 4 3 4 3 2 3 4 3 3 3 3 2 3 4 5 36 45 64 16 5 3 6 6 2 2 5 4 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1; 1HNMR: 99 99 d 1H J 71 | 80 79 m 2H | 78 78 m 2H | 76 75 m 3H | 75 74 m 2H | 74 73 m 2H | 73 72 d 1H J 69 | 72 71 m 2H | 32 31 p 1H J 58 | 30 29 m 3H | 29 29 s 4H | 27 26 ddd 2H J 55 82 122 | 22 21 ddt 2H J 56 82 124 | 19 18 ddt 2H J 56 82 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCN(CCC(=O)OCC)C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C | ir: 2 10 8 25 7 27 49 13 8 13 12 15 31 12 9 8 16 14 11 15 11 3 4 4 10 14 9 20 7 10 8 3 3 4 6 4 13 17 37 12 27 12 8 3 2 6 3 0 1 5 3 2 8 12 39 48 59 63 16 7 5 5 3 9 2 6 8 6 6 13 7 10 19 7 10 11 12 19 10 7 3 3 2 2 5 5 3 2 10 6 4 2 2 3 1 2 4 9 12 10 19 11 3 5 42 20 1 5 7 3 2 6 13 10 3 14 16 11 6 14 16 20 48 54 33 12 19 8 8 8 12 7 14 24 11 6 6 8 13 48 32 7 8 12 12 17 64 64 100 34 16 8 26 17 18 6 3 1 1 3 2 4 6 6 3 0 1 3 1 0 1 3 1 0 1 3 4 3 2 3 1 1 85 10 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 0 1 2 1 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 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 1 3 8 5 3 3 4 4 2 5 5 5 7 18 34 30 45 46 22 8 3 6 6 4 2 3 5 2 2 2 3 2 28 26 7 3 4 5 19 22 59 87 87 7 8 6 5 2 2 3 3 1 2 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 1 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 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 79 78 d 1H J 20 | 76 75 m 2H | 75 74 m 2H | 68 68 m 2H | 63 63 t 1H J 40 | 45 45 d 2H J 40 | 42 41 m 4H | 38 37 s 2H | 36 36 t 2H J 66 | 32 31 t 1H J 25 | 27 27 t 2H J 66 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1ccc2oc(=O)cc(NC3CCN(CC=Cc4ccccc4)CC3)c2c1 | ir: 4 9 4 8 8 5 6 3 4 1 4 3 1 5 2 2 3 8 4 4 3 4 1 2 1 1 1 2 2 5 3 3 1 2 1 1 1 3 3 1 6 13 3 5 2 2 2 1 2 1 1 0 3 3 21 9 4 1 1 2 2 3 2 23 21 12 3 4 2 3 2 2 2 1 12 9 11 12 5 2 3 2 6 6 5 1 1 2 1 1 1 2 2 1 2 3 2 1 5 4 3 6 5 2 1 1 1 3 4 2 1 2 6 13 3 3 5 5 3 5 2 3 1 2 5 4 1 2 4 2 1 3 3 6 3 3 5 11 3 1 3 3 17 41 5 4 15 8 3 1 5 10 5 0 1 3 2 0 1 4 4 100 6 2 7 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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 0 1 1 0 1 2 1 1 1 2 3 2 1 2 1 1 1 3 2 2 7 12 9 38 15 14 5 2 1 1 1 1 1 1 2 2 2 1 1 1 2 2 1 1 3 4 13 52 66 24 6 7 5 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 5H | 73 72 m 1H | 72 71 d 1H J 89 | 71 71 ddt 1H J 9 21 90 | 65 65 m 2H | 61 61 dt 1H J 44 146 | 56 55 s 1H | 37 36 dp 1H J 41 71 | 34 33 dd 2H J 14 45 | 29 28 ddd 2H J 52 79 130 | 28 27 ddd 2H J 53 81 130 | 27 26 tt 2H J 9 84 | 20 19 dddd 2H J 42 53 81 132 | 17 16 dddd 2H J 42 53 79 130 | 16 15 tt 2H J 67 84 | 14 13 hept 2H J 68 | 10 10 t 3H J 72 | 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(Cc2cccnc2)CC1 | ir: 4 6 5 11 20 7 8 11 2 6 13 21 10 5 4 3 3 2 2 2 3 4 5 2 3 17 4 5 2 2 4 4 4 78 10 3 3 2 2 9 4 6 4 2 3 2 6 2 1 1 2 2 2 2 2 3 8 15 5 5 6 9 20 7 4 2 2 3 3 4 9 2 2 2 2 2 2 5 3 4 2 3 1 2 2 3 4 2 3 2 2 2 2 2 2 2 3 2 14 5 3 3 2 2 2 2 3 6 3 6 10 11 24 5 9 6 4 4 11 18 19 8 31 47 6 12 8 9 8 11 6 15 7 5 5 6 19 5 6 12 20 4 3 2 2 3 3 1 2 7 10 100 8 36 3 4 6 0 3 7 3 1 1 3 2 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 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 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 3 3 3 4 3 5 3 9 3 3 4 5 6 1 59 7 5 6 12 12 4 3 2 2 2 2 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: 84 84 m 2H | 75 74 dtt 1H J 9 20 79 | 72 71 dd 1H J 42 79 | 38 37 m 2H | 34 34 m 2H | 27 27 dt 2H J 8 80 | 20 19 m 4H | 17 16 m 2H | 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)c1cc(-c2ccc3c(c2)CCO3)n[nH]c1=O | ir: 1 2 2 5 4 2 2 1 1 2 7 2 2 3 9 4 18 24 2 1 1 2 6 3 4 2 1 3 2 3 2 2 2 6 8 1 1 1 3 1 1 2 1 2 1 1 1 1 1 2 7 91 100 2 16 21 5 1 1 2 1 2 7 4 3 5 2 2 3 12 6 1 4 11 6 10 4 2 2 2 7 1 1 1 1 1 1 3 2 1 2 1 1 1 2 2 1 2 2 1 1 1 1 3 4 4 2 1 1 2 1 1 1 2 2 2 2 7 3 3 2 13 3 1 1 6 2 2 0 7 63 1 2 1 1 1 3 2 2 14 41 2 1 8 2 1 1 1 5 15 4 7 1 5 3 1 41 2 1 2 2 56 2 2 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 8 4 4 7 26 36 12 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 16 21 7 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; 1HNMR: 82 82 s 1H | 74 73 m 2H | 70 70 d 1H J 78 | 45 44 t 2H J 42 | 38 38 s 3H | 32 31 td 2H J 9 42 | 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(c2c(F)cc(N3C[C@H](CN=[N+]=[N-])OC3=O)cc2F)CC1 | ir: 12 19 25 18 30 47 100 38 17 26 35 35 14 24 20 23 17 12 16 13 10 11 12 11 14 13 15 16 14 18 15 12 12 12 12 10 10 13 13 11 10 16 14 13 11 12 11 9 10 13 10 9 11 14 12 9 12 15 12 10 12 15 16 19 16 24 35 24 31 15 16 13 13 12 11 18 22 12 11 10 12 12 14 39 15 13 11 10 12 13 12 12 13 12 11 11 15 13 13 18 17 14 15 17 22 20 26 28 16 15 25 65 18 16 25 19 20 20 43 20 23 30 21 36 20 16 20 15 22 21 19 21 17 14 16 19 21 13 11 14 15 10 10 15 14 7 8 19 19 1 70 59 20 19 21 16 13 11 11 13 12 0 27 4 10 14 10 7 10 13 10 8 10 12 10 9 10 11 11 9 10 11 10 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 10 12 11 11 13 13 15 16 15 12 12 15 17 15 19 21 73 20 15 33 45 13 13 11 11 11 11 10 10 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10; 1HNMR: 71 71 m 2H | 50 49 tdd 1H J 13 32 44 | 41 41 dd 1H J 14 122 | 39 38 m 4H | 36 36 dd 1H J 44 112 | 35 34 hept 1H J 52 | 28 27 ddd 2H J 57 84 123 | 23 22 m 2H | 21 20 ddt 2H J 55 84 123 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2c(OCc3ccccc3)cccn2c1COCC#CC(=O)O | ir: 3 4 3 4 6 2 2 6 5 3 9 13 3 6 7 4 6 16 16 54 100 20 16 16 6 0 0 3 4 10 3 4 2 2 3 5 4 1 5 44 4 3 4 7 6 0 13 34 5 6 7 1 2 2 1 0 1 2 1 0 2 2 1 1 2 6 3 1 4 6 3 7 10 10 11 9 35 15 19 12 7 7 24 7 27 10 6 1 7 1 1 1 1 3 1 1 0 3 7 1 1 1 1 1 3 1 0 1 3 41 16 2 1 1 2 1 0 1 2 2 2 2 1 1 0 1 4 3 1 2 1 0 1 1 1 5 0 2 2 6 20 34 22 10 5 5 2 5 1 0 1 1 3 1 0 1 1 1 1 17 1 0 0 1 0 0 0 1 0 0 0 0 1 0 1 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 1 1 0 1 1 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 3 13 7 6 34 11 17 6 3 1 1 2 2 3 6 11 4 4 2 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 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; 1HNMR: 85 84 dd 1H J 15 79 | 81 81 s 1H | 74 73 m 6H | 71 70 dd 1H J 16 82 | 70 70 m 1H | 52 52 t 2H J 8 | 49 49 s 2H | 43 43 s 2H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc([N+](=O)[O-])c(CC2NC(=O)NC2=O)cc1Cl | ir: 2 2 3 1 2 1 5 4 14 6 7 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 3 0 1 1 1 1 1 1 1 2 2 8 5 63 36 6 6 3 0 1 2 2 4 2 1 1 1 1 2 1 1 1 1 3 5 8 3 1 3 4 4 4 2 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 2 4 3 2 1 1 1 1 1 1 1 1 1 1 1 6 2 1 4 7 3 1 4 2 3 3 10 11 4 2 3 4 2 2 2 3 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 14 5 3 2 2 2 3 1 2 2 9 11 100 8 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 4 3 1 2 19 4 3 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 7 8 88 13 8 4 10 2 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 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 0 1 1 0 0 1 1 0 1 1; 1HNMR: 94 93 s 1H | 81 80 d 1H J 66 | 79 78 s 1H | 74 73 t 1H J 9 | 45 45 dt 1H J 48 66 | 34 34 ddd 1H J 8 49 156 | 32 31 ddd 1H J 8 49 158 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1c(C(F)(F)C(F)(F)F)ccc(C(=O)O)c1C | ir: 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 3 3 2 2 10 17 13 22 15 3 1 3 3 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 4 1 1 1 5 8 5 0 2 1 1 1 1 1 2 8 2 1 2 2 1 1 1 1 3 5 5 7 14 14 2 1 1 4 12 3 2 1 1 1 12 8 1 1 2 1 1 2 3 2 8 1 1 1 1 1 1 1 1 1 1 2 1 7 6 2 2 1 2 10 7 3 2 1 1 2 3 1 1 1 1 1 1 2 2 4 2 3 15 3 1 1 1 1 2 3 1 1 1 5 4 1 3 10 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 13 3 4 6 7 2 1 1 1 1 1 3 100 31 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 d 1H J 86 | 74 74 dt 1H J 29 88 | 25 25 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCCCCc1ccc(C2=NNC(=O)CC2)cc1 | ir: 3 3 2 2 0 2 4 3 5 9 13 16 5 4 10 5 4 9 5 4 2 2 2 1 2 2 4 3 12 19 10 8 6 3 3 2 3 3 2 3 5 11 11 17 9 2 4 2 4 5 3 9 11 16 22 21 24 77 38 6 5 2 4 3 3 7 3 11 6 46 42 3 4 2 2 2 1 2 4 5 6 19 15 2 3 2 2 5 11 7 4 2 5 4 3 3 6 19 18 6 1 2 2 1 2 3 3 3 3 2 5 3 7 4 3 9 7 10 11 9 6 6 8 18 8 8 3 5 12 14 18 17 12 26 20 34 26 13 5 4 5 3 21 4 2 2 2 2 3 4 4 4 2 2 3 7 7 55 70 3 4 4 2 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 0 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 6 5 4 3 2 2 5 3 7 25 11 12 25 14 8 2 3 3 2 2 2 2 4 4 3 6 10 15 18 12 5 9 20 33 45 100 73 36 15 16 22 11 2 3 2 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 2 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; 1HNMR: 76 75 m 2H | 72 72 dt 2H J 9 81 | 30 29 m 2H | 27 26 m 4H | 26 25 m 2H | 16 15 m 6H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C(c2cc(OCc3ccccc3)ccc2O)c2ccccc2N1Cc1ccc(Cl)s1 | ir: 6 5 1 8 10 10 7 6 6 6 5 4 7 10 14 11 18 5 6 13 14 1 9 10 4 1 2 4 5 1 13 16 10 5 4 7 7 7 4 18 59 9 12 22 7 4 2 4 11 7 6 2 3 2 31 6 3 1 3 15 16 3 5 5 5 4 3 25 13 4 15 12 3 2 3 6 5 2 7 7 2 2 6 4 4 4 25 25 14 9 13 7 9 12 23 35 15 7 5 4 2 2 12 13 13 3 3 2 5 3 3 3 4 5 9 8 6 4 5 4 10 6 8 2 2 3 5 7 2 3 3 2 5 12 9 7 2 5 7 2 3 5 19 14 66 13 6 6 11 20 27 27 12 12 22 3 3 2 2 3 2 2 2 2 2 3 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 1 1 2 1 1 2 2 1 1 2 1 0 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 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 2 4 2 2 2 5 6 2 7 11 5 17 40 100 60 27 18 49 56 25 11 6 5 1 2 2 2 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 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 1 0 1 2 1 0 1 2 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 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 80 79 m 1H | 76 75 m 1H | 74 72 m 9H | 69 69 dt 1H J 8 66 | 69 68 m 2H | 68 68 d 1H J 68 | 68 67 dd 1H J 22 95 | 53 52 m 2H | 51 50 t 2H J 9 | 46 46 d 1H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cccc2cc(C)c(Oc3ccccc3)nc12 | ir: 2 1 1 2 4 6 2 2 1 1 0 1 2 2 2 2 2 2 4 3 1 3 7 1 2 5 20 11 11 2 6 5 11 3 1 2 3 2 8 28 47 11 2 9 27 27 33 7 2 1 1 4 15 5 2 3 1 0 1 1 1 3 3 2 4 4 2 8 9 4 9 7 4 1 2 2 5 6 5 4 1 5 3 1 0 0 1 1 0 1 20 11 1 3 2 2 9 2 2 5 1 1 1 1 10 7 3 2 2 2 2 4 6 3 4 2 2 1 4 3 2 3 3 2 4 10 38 17 7 5 14 13 3 2 10 9 3 8 10 7 2 7 17 10 2 9 5 53 24 6 7 4 100 0 2 2 1 1 1 47 6 1 1 1 1 4 4 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 2 2 2 1 1 1 1 2 2 2 2 2 7 8 4 10 17 14 37 31 5 7 4 2 0 1 2 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 81 81 d 1H J 21 | 81 80 dd 1H J 13 88 | 79 79 ddd 1H J 12 22 88 | 75 75 t 1H J 87 | 74 74 m 2H | 71 71 m 2H | 70 70 tt 1H J 13 73 | 27 27 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1[nH]c2ccc(Br)cc2c1CC(=O)O | ir: 0 2 1 1 2 1 3 3 4 4 4 6 8 6 2 3 3 6 8 15 20 29 18 35 11 14 3 3 2 0 0 1 1 0 1 3 3 1 1 1 1 1 1 2 1 2 1 2 1 0 1 2 1 10 13 2 1 0 1 1 1 0 1 1 1 1 4 4 8 0 1 1 1 0 2 4 6 16 28 51 19 5 3 4 2 1 2 1 1 1 1 1 1 1 2 2 1 1 2 6 9 3 1 2 1 2 1 2 3 17 1 1 1 1 2 1 2 2 8 2 3 2 3 5 3 2 2 1 0 1 1 1 1 3 2 3 1 2 2 1 5 6 15 43 13 7 4 3 1 2 1 0 2 4 45 2 1 0 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 0 1 1 2 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 2 2 1 1 1 2 1 1 1 3 1 4 7 15 12 3 3 2 1 0 3 10 11 100 10 4 2 2 1 0 1 2 2 1 1 1 0 0 2 54 17 4 2 1 1 1 1 1 1 1 1 0 1 1 1 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 1 1 1 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; 1HNMR: 100 99 s 1H | 78 78 d 1H J 27 | 74 73 dd 1H J 26 73 | 73 73 d 1H J 72 | 40 40 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Cl)c(CO)c(Cl)c1 | ir: 4 5 5 4 3 5 4 5 3 4 3 6 3 4 3 4 3 3 3 4 8 6 4 4 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 5 9 5 4 3 3 3 3 3 3 3 3 3 3 3 4 4 4 3 3 3 4 2 5 19 17 40 27 14 28 4 5 5 6 4 5 5 9 5 6 6 6 8 11 17 17 89 15 36 50 13 17 9 9 5 5 9 11 5 3 4 3 4 3 3 4 4 3 3 3 3 3 3 3 3 3 3 4 3 4 4 6 6 7 4 4 3 3 4 3 2 2 3 3 2 2 3 4 3 2 3 3 2 2 3 3 4 2 3 3 2 2 3 3 5 11 5 5 0 3 26 100 10 4 0 2 4 3 1 2 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 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 3 3 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 2 3 2 2 2 2 2 3 3 2 2 2 3 2 2 3 3 2 3 3 3 2 3 3 3 3 3 3 4 3 3 5 4 3 3 3 3 5 5 4 7 16 38 64 14 5 4 4 3 3 9 9 18 4 4 4 3 3 3 3 3 3 3 3 2 3 3 3 4 3 3 3 2 3 3 3 3 2 3 2 3 2 2 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 68 68 s 2H | 49 48 d 2H J 62 | 38 38 s 3H | 22 21 t 1H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nnc(CN(Cc2ccccc2)Cc2ccccc2)c(=O)[nH]1 | ir: 1 3 3 2 2 2 3 3 2 2 0 2 2 8 3 4 3 5 0 3 3 5 1 2 3 3 3 2 3 2 9 5 8 4 2 4 5 3 8 21 21 11 6 7 14 8 7 7 2 3 3 1 2 2 3 2 1 1 3 4 3 5 1 1 2 2 1 2 8 6 1 1 1 1 2 2 3 4 2 0 1 2 1 1 4 5 3 2 1 4 2 0 1 1 0 1 1 3 2 1 2 1 1 2 2 1 1 1 1 1 3 1 1 0 0 0 0 1 1 1 2 1 0 1 1 1 0 1 1 2 1 2 1 1 3 14 2 2 1 2 3 7 4 13 4 3 3 2 1 4 6 9 10 3 3 2 1 3 3 1 59 3 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 3 25 12 3 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 8 6 2 2 3 4 21 4 3 4 10 6 100 15 6 3 1 2 1 1 1 1 0 1 0 0 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; 1HNMR: 88 88 s 1H | 73 72 m 4H | 73 73 s 7H | 67 67 s 2H | 38 38 s 2H | 37 37 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cccnc1F | ir: 0 1 3 3 0 1 2 1 1 6 4 3 2 1 7 1 0 1 2 6 1 1 2 1 0 2 2 7 2 2 4 10 4 3 14 59 2 8 4 5 7 100 28 17 9 2 2 1 1 2 1 1 1 2 1 1 1 2 1 2 3 58 6 3 1 2 2 2 4 13 3 19 3 3 6 3 2 2 4 7 4 10 9 7 6 4 2 3 6 3 2 7 2 2 3 8 4 3 4 2 3 5 2 2 2 1 5 2 2 4 0 1 4 3 3 10 6 2 2 1 2 1 0 2 3 3 4 3 4 6 12 5 3 2 8 13 65 4 3 6 2 2 5 26 60 10 10 7 5 4 3 3 2 12 5 2 2 6 4 2 9 2 1 2 1 0 1 1 1 1 1 2 1 4 2 1 1 0 1 2 1 0 2 20 1 1 1 1 1 1 1 1 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 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 3 5 10 8 31 86 51 55 9 6 10 7 3 1 3 2 1 0 1 2 1 0 2 2 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 85 ddd 1H J 20 37 57 | 81 80 ddd 1H J 20 37 86 | 78 77 d 1H J 18 | 76 75 dd 1H J 53 88 | 74 73 hept 9H J 23 | 73 73 d 1H J 16 | 72 71 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S1CCn2c1nc(-c1ccc(F)cc1)c2-c1ccncc1 | ir: 8 5 0 4 8 7 1 8 38 5 2 6 25 13 2 65 6 5 25 31 24 6 3 6 5 4 6 8 11 9 3 11 9 17 8 8 9 3 7 8 5 2 4 8 7 7 5 7 4 1 4 8 4 1 16 29 57 0 5 12 8 4 7 13 4 1 25 8 11 5 11 61 100 41 9 8 4 7 8 6 4 4 7 6 3 3 9 8 3 3 9 5 2 5 7 5 2 3 7 16 20 7 8 11 16 4 7 5 2 9 9 13 2 7 14 5 1 6 9 5 4 36 18 12 7 9 7 67 10 6 6 4 2 4 6 7 13 8 56 8 3 6 7 5 3 7 8 18 15 13 13 13 9 9 5 2 3 7 5 2 5 13 53 20 4 6 4 2 4 6 4 2 4 6 4 1 4 6 3 1 4 6 3 2 4 6 3 2 5 6 3 3 5 5 3 2 5 5 3 2 5 5 2 3 5 5 2 3 5 4 2 3 6 4 2 3 6 4 2 3 6 4 1 4 6 4 1 4 6 4 1 4 6 3 1 4 6 3 2 4 6 3 2 4 5 3 2 4 5 3 2 5 5 3 2 5 5 3 3 5 5 2 3 5 5 3 3 6 4 2 3 6 4 3 7 10 6 4 4 8 5 2 6 33 13 8 44 88 86 22 9 10 8 4 6 7 4 3 5 5 4 3 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 5 5 3 3 5 4 3 3 5 4 3 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 2; 1HNMR: 87 87 m 2H | 77 76 m 2H | 75 75 m 2H | 72 71 m 2H | 43 42 m 2H | 36 35 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC/C=C/C(C)Br | ir: 0 7 11 6 2 6 11 5 1 7 10 4 2 7 10 4 2 7 9 3 2 7 9 3 2 8 9 4 3 9 9 3 3 9 8 2 3 9 7 1 4 9 8 3 5 12 8 3 6 10 6 1 5 10 6 1 5 12 6 1 8 12 6 4 7 11 11 12 14 27 15 17 22 33 29 23 48 33 50 8 17 20 8 4 9 9 4 3 9 10 3 4 10 8 3 5 13 12 12 9 12 9 3 10 16 10 6 8 18 15 5 20 23 14 12 14 39 26 8 21 22 26 23 16 9 31 27 38 57 31 35 52 22 10 8 13 9 6 4 9 8 4 3 7 7 3 3 8 7 3 4 8 6 2 4 8 7 2 4 9 6 3 5 9 6 1 5 10 6 1 5 10 5 1 5 9 5 2 6 9 5 2 6 8 4 2 6 8 4 2 6 8 4 3 7 7 4 3 7 7 3 3 7 7 3 3 7 6 3 4 8 6 2 4 8 6 2 4 8 6 2 5 9 6 2 5 9 5 2 5 9 5 2 5 8 5 2 6 8 5 3 6 8 4 3 6 8 4 3 7 8 4 3 7 7 3 4 7 7 4 4 7 7 4 5 9 7 4 6 8 9 5 7 14 9 8 9 13 32 39 45 39 47 88 71 100 44 16 30 29 20 9 10 14 7 3 6 9 6 2 7 9 5 3 7 8 4 3 7 7 4 3 7 7 3 3 7 7 3 3 7 7 3 4 8 6 2 4 8 6 2 4 8 6 2 5 8 5 2 5 8 5 2 5 8 5 2 5 8 5 2 6 8 4 2 6 8 4 3 6 7 4 3 6 7 4 3 6 7 4 3 7 7 3 4 7 6 3 4 7 6 3 4 7 6 3 4 8 6 3 5 8 5 2 5 8 5 2 5 8; 1HNMR: 59 58 ddq 1H J 12 35 146 | 57 56 m 1H | 46 45 ddddd 1H J 9 38 59 70 80 | 21 20 m 2H | 19 19 dd 3H J 10 70 | 10 10 td 3H J 11 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cn1cc(C2CCCCC2)c2sc(C(=O)OC(C)(C)C)cc21 | ir: 8 3 4 4 2 2 2 2 2 4 1 4 1 1 1 1 1 1 3 9 14 7 5 15 5 4 2 1 2 1 2 2 4 2 1 2 2 3 4 3 2 1 1 1 1 2 1 2 1 1 2 2 3 1 2 2 2 1 1 2 1 1 3 12 5 5 2 3 2 1 1 1 1 1 4 6 9 2 1 1 1 1 1 2 3 1 1 1 1 1 1 2 1 1 2 2 3 2 2 4 3 5 3 16 8 4 4 2 2 2 7 4 3 6 5 3 3 9 34 13 15 6 3 3 11 18 11 4 16 9 5 8 2 2 3 2 0 1 1 0 0 3 3 11 29 13 9 100 7 21 2 2 1 0 3 8 6 2 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 2 1 1 3 3 2 2 2 2 2 2 3 8 20 10 2 3 2 17 16 15 2 1 1 1 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 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 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: 78 78 s 1H | 76 76 q 1H J 8 | 49 48 d 2H J 9 | 38 37 s 3H | 30 29 m 1H | 19 18 dddd 2H J 49 61 82 130 | 17 14 m 9H | 16 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(CC(=O)O)ccc1N(C(N)=O)c1ccccc1C(F)(F)F | ir: 4 2 3 3 1 2 4 5 5 24 22 10 10 3 11 4 5 9 40 7 15 66 53 18 32 19 5 5 1 3 2 0 2 2 2 0 2 5 2 1 7 18 10 24 4 9 4 1 2 3 2 1 3 3 7 2 3 4 2 1 2 3 2 1 4 5 4 6 4 5 3 1 4 6 4 3 5 5 21 7 6 4 7 2 2 2 3 2 4 3 5 2 3 2 1 2 6 9 13 4 7 9 2 3 5 2 3 7 2 2 1 5 3 1 0 1 2 1 1 4 6 6 3 4 4 2 3 3 3 3 2 1 2 1 0 1 3 10 2 2 5 4 14 17 16 17 3 3 5 7 6 88 7 9 12 4 4 5 45 1 4 2 1 1 1 0 1 1 1 0 1 1 1 0 1 2 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 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 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 0 1 1 0 1 1 1 0 1 1 1 1 2 2 2 1 1 2 2 2 3 5 12 27 30 8 5 3 3 3 3 20 43 100 11 7 2 2 1 0 3 8 1 1 1 1 0 0 1 1 0 1 2 7 21 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 dp 1H J 15 102 | 76 75 dd 1H J 17 61 | 75 74 d 1H J 85 | 74 73 m 2H | 70 70 ddt 1H J 9 18 86 | 68 68 dt 1H J 10 18 | 62 62 s 2H | 39 39 s 3H | 36 35 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrC1=COCCC1 | ir: 1 2 3 2 1 2 3 2 2 3 5 26 1 2 2 2 1 2 2 2 2 2 3 3 2 3 14 13 4 4 5 27 42 6 9 3 2 2 3 3 2 3 2 3 3 3 3 2 3 3 8 2 3 4 6 10 4 5 6 37 36 0 2 3 2 2 2 6 4 4 4 1 4 2 2 2 2 2 4 7 6 19 100 5 2 2 2 2 1 13 26 5 2 2 3 4 1 39 18 3 3 3 3 5 3 3 3 4 11 10 16 34 57 11 6 9 15 3 3 7 7 10 8 4 37 13 5 3 3 3 1 2 2 2 2 3 3 3 3 6 11 5 5 6 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 2 1 2 2 2 1 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 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 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 3 3 3 2 2 2 3 3 3 2 3 3 2 2 6 9 14 20 7 15 21 17 8 16 64 99 19 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 69 68 p 1H J 9 | 40 40 td 2H J 9 54 | 29 28 m 2H | 19 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(CCl)c1 | ir: 2 3 4 9 8 5 2 2 2 2 2 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 2 4 7 16 32 11 4 1 2 10 3 1 2 7 9 8 64 35 6 0 22 13 4 4 2 1 1 2 1 1 2 2 2 1 2 2 2 2 2 3 14 9 4 3 8 31 6 3 4 3 3 3 3 20 7 3 3 3 4 3 3 57 40 4 3 2 1 3 5 4 15 8 9 7 2 1 2 1 2 3 3 5 2 7 5 2 2 2 2 2 1 2 2 2 3 2 2 3 3 4 7 8 6 4 4 3 2 3 2 3 3 2 1 10 30 15 4 2 2 3 2 1 1 2 2 10 14 3 21 7 2 3 2 2 2 4 2 0 2 3 2 0 1 2 1 0 2 3 1 0 2 2 2 1 2 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 3 1 4 5 6 4 5 7 3 1 13 7 13 0 18 76 100 25 10 9 8 5 4 3 2 2 2 2 2 2 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 1 1; 1HNMR: 73 72 m 2H | 72 71 m 0H | 72 71 s 1H | 71 71 dtt 1H J 7 15 76 | 46 46 t 2H J 9 | 23 23 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1O)CC1NCCc3cc(OC)c(O)c-2c31 | ir: 32 17 21 18 55 27 50 28 34 24 61 65 35 14 41 22 25 13 10 5 4 7 5 8 4 8 6 7 4 3 6 7 3 6 8 8 6 6 5 3 7 4 4 3 4 5 8 7 8 36 45 15 5 4 15 5 8 11 19 13 17 22 7 3 5 6 8 35 15 45 35 86 8 16 20 11 25 38 25 33 9 9 7 3 10 9 14 8 21 26 10 5 8 7 27 13 100 15 5 8 32 5 5 8 6 20 24 10 8 5 7 11 30 21 3 7 18 15 11 6 5 3 7 7 8 8 6 11 5 3 5 13 9 6 4 22 6 4 5 6 4 3 3 6 4 3 5 13 4 3 3 4 6 3 5 4 41 3 3 4 3 2 15 5 3 2 3 3 4 5 4 4 3 2 3 3 3 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 3 3 3 2 3 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 3 3 3 4 3 2 3 3 2 3 3 3 3 3 3 3 3 2 3 3 2 3 3 3 2 3 3 4 2 3 3 5 3 3 4 4 3 3 4 4 8 8 7 8 32 9 23 22 7 5 1 7 100 54 17 4 0 4 7 2 1 5 22 51 41 5 2 3 3 3 3 2 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 4 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 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; 1HNMR: 79 79 s 1H | 69 69 s 1H | 69 68 t 1H J 9 | 67 66 s 1H | 66 65 t 1H J 9 | 39 38 m 7H | 36 35 dddd 1H J 27 37 55 134 | 33 33 dddd 1H J 9 29 57 145 | 32 31 ddd 1H J 8 49 145 | 31 29 m 2H | 29 28 dddd 1H J 9 29 57 143 | 27 26 dt 1H J 37 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1 | ir: 2 0 1 1 0 0 0 0 0 1 1 2 2 3 5 4 7 4 3 1 1 2 1 1 0 0 0 1 1 1 1 1 2 1 3 1 0 0 0 0 1 1 1 0 1 1 1 1 1 6 3 27 22 13 14 15 7 7 3 2 1 0 0 2 1 0 5 1 2 17 1 1 1 0 1 0 0 0 1 0 0 0 0 1 4 3 8 7 5 1 1 1 1 0 1 0 0 1 8 18 13 2 2 1 1 1 2 1 0 1 2 4 100 3 2 1 0 1 0 1 1 3 2 2 7 11 8 7 6 3 1 0 0 0 0 0 0 0 0 0 1 3 5 18 10 4 1 2 21 4 2 2 4 4 3 1 1 1 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 1 0 1 1 1 1 1 4 11 24 34 13 6 3 1 2 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 0 0; 1HNMR: 99 98 s 1H | 79 78 m 2H | 77 76 dq 2H J 13 72 | 74 74 dt 2H J 10 69 | 70 70 m 2H | 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. |
CCCCCSc1nc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H](C)C(=O)NO)cc2s1 | ir: 3 13 9 8 7 9 35 41 21 16 9 10 20 47 21 7 4 6 7 10 3 30 15 10 16 6 5 17 38 36 18 15 21 64 27 16 7 17 50 30 22 5 6 11 53 15 6 7 3 5 4 1 5 14 20 27 8 7 2 0 3 5 4 100 9 61 14 53 9 21 3 3 9 9 4 3 18 7 3 6 39 11 11 21 60 66 80 21 19 40 53 43 41 57 45 57 44 27 67 32 15 9 7 7 3 5 15 6 6 5 5 4 3 4 4 5 4 3 4 13 27 77 16 6 4 9 2 4 5 8 11 5 9 7 5 21 4 4 3 2 2 3 13 22 16 14 13 16 22 56 29 10 6 5 2 2 2 1 2 3 9 4 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 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 3 2 3 6 7 5 5 4 4 4 6 3 3 29 18 13 26 29 33 32 12 5 9 11 8 18 20 5 7 3 3 4 2 2 4 3 2 6 12 6 6 19 14 5 3 3 2 2 2 3 2 2 2 2 2 2 1 2 2 2 1 1 2 2 1 1 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 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 92 91 d 1H J 33 | 88 88 d 1H J 33 | 84 83 d 1H J 21 | 81 81 d 1H J 84 | 79 79 dd 1H J 22 84 | 74 72 m 5H | 46 46 dt 1H J 8 134 | 45 45 dt 1H J 8 135 | 43 42 q 1H J 74 | 32 31 t 2H J 65 | 18 17 m 2H | 14 13 m 7H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C12CCC(C(=O)C(C(C)=O)C(=O)OC(C)(C)C)(CC1)CC2 | ir: 26 12 9 3 3 4 7 9 10 25 11 10 5 4 2 6 7 7 24 3 1 1 2 2 1 1 4 2 3 20 17 2 1 2 2 3 8 2 1 1 3 2 2 2 14 6 1 1 1 3 2 7 1 2 2 2 3 2 2 1 2 1 3 5 2 3 4 3 3 6 7 3 1 2 4 1 1 1 1 2 2 1 1 1 1 2 2 2 2 3 2 2 1 2 2 2 4 3 1 2 2 1 5 4 6 4 12 4 4 100 5 4 5 4 3 10 12 15 19 12 21 14 14 16 6 5 18 32 30 26 22 8 8 4 3 5 8 4 2 1 7 85 21 13 7 29 42 23 10 2 2 3 1 0 1 2 1 0 1 1 1 0 0 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 2 1 2 3 5 4 3 5 5 4 8 8 7 10 13 11 6 19 38 19 7 5 2 2 3 2 2 2 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 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 56 56 q 1H J 15 | 37 36 s 2H | 23 23 d 3H J 16 | 19 18 m 14H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@H](C)C(C)(C)C)cn1 | ir: 4 2 1 4 9 4 2 3 3 2 2 3 4 2 1 3 3 3 2 3 3 6 17 16 8 4 3 4 8 3 2 2 4 6 4 13 11 8 4 14 20 100 44 22 5 0 9 6 3 0 6 4 2 1 29 6 4 2 2 3 2 3 4 5 2 1 2 10 14 48 6 7 1 1 4 4 3 2 3 5 3 1 4 8 2 4 5 6 2 10 3 4 10 3 3 2 1 2 4 3 1 3 3 2 1 1 3 2 1 2 2 3 16 8 4 2 1 4 6 12 6 5 4 4 3 4 3 3 3 4 6 7 3 8 12 23 36 76 22 6 19 9 8 34 9 13 66 69 5 6 9 12 7 7 19 8 2 3 2 0 3 28 6 11 4 3 2 0 1 3 1 0 1 2 1 0 2 2 1 0 2 3 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 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 2 1 1 2 2 1 1 2 2 1 3 3 2 1 1 2 2 2 2 7 4 3 9 26 14 16 5 18 38 5 6 7 4 2 2 3 1 0 2 2 2 1 3 3 2 2 2 4 5 13 15 48 32 13 10 6 3 1 3 3 1 2 2 2 1 1 2 2 0 1 2 2 0 1 3 2 1 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 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; 1HNMR: 91 90 d 1H J 20 | 84 84 d 1H J 22 | 81 80 dd 1H J 19 83 | 79 78 d 1H J 83 | 77 76 m 2H | 71 71 d 1H J 91 | 36 35 m 1H | 31 30 dp 1H J 47 73 | 25 25 d 3H J 37 | 10 9 m 14H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)CN1CCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O | ir: 8 6 9 2 8 9 5 2 6 5 3 3 4 2 3 13 4 3 9 3 2 2 2 4 3 1 2 5 8 9 12 8 11 33 100 29 8 34 32 12 11 16 20 5 3 5 4 3 2 3 3 6 3 2 1 1 2 3 3 3 3 4 2 3 1 2 1 3 2 1 2 3 9 8 5 5 2 1 1 1 2 6 3 3 9 4 3 4 4 2 6 4 1 1 2 2 2 3 1 2 3 2 1 3 6 6 3 7 4 2 3 4 8 6 7 10 4 7 9 10 15 12 11 12 30 40 35 12 6 9 11 16 3 9 5 29 14 5 2 4 17 10 8 9 26 17 31 16 75 30 10 3 1 3 1 0 0 2 0 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 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 0 1 0 0 0 1 1 1 1 1 1 2 3 3 4 4 2 4 6 10 8 34 14 13 11 64 33 9 2 4 1 1 1 2 1 3 1 1 1 1 1 0 1 0 1 1 1 1 2 19 55 12 8 3 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; 1HNMR: 78 77 m 2H | 77 76 ddd 2H J 7 15 77 | 76 75 td 2H J 13 78 | 74 74 td 2H J 14 78 | 57 56 d 1H J 99 | 45 44 m 3H | 43 42 m 1H | 41 40 m 2H | 35 33 m 2H | 20 19 m 1H | 18 15 m 5H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(OC(C)C)cc(C(=O)c2ccc(Br)cc2)c1 | ir: 4 8 9 6 5 3 2 2 2 1 2 2 2 2 3 7 6 6 14 3 2 6 5 2 3 5 1 2 2 2 1 3 6 9 6 3 4 8 41 31 7 4 2 2 2 1 1 2 3 1 2 3 3 11 5 14 15 10 3 1 1 1 2 2 12 2 6 13 28 32 12 1 2 2 3 4 3 5 3 2 8 4 3 1 2 2 4 2 1 1 1 1 2 1 1 1 1 1 1 3 1 1 1 2 7 4 2 2 2 2 2 2 1 5 25 54 19 15 12 8 11 7 4 11 10 15 16 28 26 18 9 3 3 2 1 1 1 2 3 4 11 50 33 7 5 9 15 58 9 26 3 5 5 3 5 2 2 1 1 2 2 3 2 4 2 0 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 2 2 2 3 2 4 4 9 28 41 100 46 18 5 5 4 5 3 1 2 2 1 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 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 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 79 t 1H J 22 | 78 77 m 2H | 77 77 m 2H | 76 75 t 1H J 21 | 73 72 t 1H J 22 | 47 46 p 1H J 57 | 39 39 s 2H | 13 13 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCCc2cc(C=NO)ccc21 | ir: 4 9 56 80 41 13 16 4 1 8 35 68 32 24 10 6 8 4 5 12 15 13 6 1 5 9 6 2 1 4 3 1 1 4 3 4 5 5 3 0 1 6 2 0 1 4 2 0 4 6 6 3 4 7 24 26 6 4 2 1 3 4 3 0 13 36 22 13 5 7 5 2 5 9 23 44 55 2 6 6 3 3 9 11 6 5 4 5 11 4 9 7 7 15 21 14 6 6 22 19 31 6 3 4 6 4 0 3 5 4 24 38 6 3 0 4 5 4 3 4 5 5 2 7 11 5 4 3 6 2 3 4 4 2 1 3 3 1 1 3 5 2 3 9 100 79 5 3 4 5 3 3 3 5 12 10 13 8 1 3 2 0 1 2 6 2 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 5 6 2 2 4 3 1 2 4 4 6 18 11 62 76 17 8 3 4 3 4 3 11 11 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 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 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 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; 1HNMR: 92 91 s 1H | 82 81 s 1H | 74 74 dd 1H J 19 77 | 71 71 dq 1H J 8 16 | 68 68 d 1H J 77 | 33 33 m 2H | 30 29 s 3H | 28 27 tdd 2H J 8 20 68 | 20 19 tdd 2H J 39 51 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN[C@](C)(c2ccccc2F)[C@H]2COC[C@H]2O)c(OC)c1 | ir: 0 5 7 6 6 7 13 7 3 12 9 5 5 10 20 15 13 24 23 26 28 46 38 36 31 27 12 20 16 19 9 6 4 8 9 7 17 20 6 2 6 19 46 35 30 23 10 1 28 69 29 9 20 59 32 12 9 14 7 2 12 15 8 8 9 12 22 32 39 20 12 6 22 27 18 19 13 9 8 3 6 7 5 3 7 6 3 5 8 9 5 14 17 43 71 43 12 19 10 6 9 24 7 8 10 52 9 13 8 9 7 8 11 25 17 79 44 15 34 17 20 21 11 8 12 8 10 15 13 26 9 10 19 39 9 7 17 52 24 10 10 4 4 25 8 2 5 8 14 18 36 17 9 9 12 15 7 1 3 13 8 1 40 8 4 1 3 7 4 0 3 7 3 0 4 6 3 0 4 6 3 1 4 6 2 1 4 5 2 1 4 5 2 1 4 5 2 2 5 5 2 2 5 5 1 2 5 4 1 2 5 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 1 4 6 3 2 4 6 3 1 4 5 3 1 4 6 3 1 4 5 2 1 4 5 2 2 5 5 2 2 4 4 2 2 5 4 2 2 5 4 2 3 6 5 3 4 6 5 6 5 7 5 8 9 8 10 18 16 7 21 49 100 33 40 62 56 28 3 1 6 10 3 2 6 7 4 3 8 17 26 82 66 43 16 10 6 5 2 2 5 5 2 2 5 4 2 2 5 4 1 2 5 4 1 3 5 4 1 3 5 3 1 3 6 3 1 3 6 3 1 3 5 3 1 4 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5; 1HNMR: 74 73 m 2H | 72 72 ddd 1H J 14 80 91 | 72 71 m 2H | 66 65 dd 1H J 23 85 | 65 64 d 1H J 23 | 43 42 m 1H | 42 41 ddd 1H J 7 60 156 | 41 40 ddd 1H J 8 61 156 | 39 38 m 2H | 39 38 d 6H J 31 | 37 37 dd 1H J 48 119 | 37 36 m 2H | 34 33 d 1H J 48 | 26 26 dddq 1H J 15 31 46 77 | 20 19 d 3H J 16 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1sc(N)cc1Br | ir: 17 11 5 9 9 13 12 27 39 49 10 12 10 5 3 3 4 5 4 5 3 3 3 3 3 3 3 4 4 3 6 9 5 2 3 3 5 5 3 7 4 5 5 4 2 5 3 3 3 4 5 3 3 2 3 2 2 2 1 2 2 2 2 3 2 2 2 1 2 1 2 2 4 31 35 10 5 3 1 25 14 3 2 3 1 1 1 4 7 2 2 2 1 1 3 5 3 3 2 1 1 1 4 11 6 4 3 4 5 9 8 3 3 3 5 5 3 4 6 9 13 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 4 3 20 13 5 2 2 2 45 100 49 67 5 4 6 2 0 1 3 1 0 1 2 2 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 3 3 2 4 4 3 3 2 1 3 2 4 7 9 11 4 2 1 17 29 17 4 2 1 1 1 1 1 1 2 1 1 1 2 0 80 78 3 4 2 1 2 2 3 3 9 16 52 87 3 2 1 3 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 62 61 s 1H | 49 49 s 2H | 27 26 t 2H J 71 | 17 16 tt 2H J 60 71 | 15 13 dtd 2H J 60 72 133 | 10 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(-c2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)cs1 | ir: 3 3 17 4 2 2 2 2 1 2 2 3 24 2 2 2 24 8 3 2 10 3 2 1 1 2 14 3 1 2 2 5 1 2 4 1 1 2 2 2 2 1 19 15 6 4 8 2 23 41 7 4 2 4 3 1 2 2 2 2 2 3 2 1 1 2 2 2 6 3 2 1 3 3 5 4 2 2 2 2 3 2 1 4 12 6 1 1 3 2 4 12 3 2 2 3 5 6 2 2 3 3 7 4 3 2 1 3 3 5 0 2 2 2 1 3 2 2 1 2 3 2 1 2 2 2 1 2 4 3 1 3 8 3 1 3 11 4 30 3 3 1 1 4 8 1 1 16 2 1 1 4 2 0 3 6 3 22 3 35 4 10 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 5 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 2 1 2 2 2 1 2 2 2 2 7 4 2 5 100 19 12 3 2 2 2 2 1 2 2 2 1 3 2 1 2 2 2 1 1 3 4 4 3 8 51 19 7 6 6 2 3 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 1 1 1 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 1 1 1 1 2 1 1 1 1 1 1 1 2; 1HNMR: 99 98 s 1H | 79 78 dd 1H J 13 76 | 73 72 td 1H J 14 78 | 72 72 s 1H | 72 71 td 1H J 15 81 | 71 70 dd 1H J 14 82 | 28 28 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1c(Nc2ccc(C(=O)O)cc2)n[nH]c1N=Cc1ccc(O)cc1 | ir: 3 5 8 3 2 3 5 4 9 10 12 7 2 16 19 8 2 10 6 4 10 31 18 21 8 4 20 18 7 6 4 6 5 6 5 3 2 4 9 14 7 5 4 2 3 4 4 3 5 33 72 40 21 11 23 45 100 15 8 2 4 6 3 1 3 5 3 2 4 5 4 5 6 4 4 10 18 15 16 28 75 12 4 5 5 4 4 7 16 18 22 5 5 4 1 1 5 3 3 31 5 3 3 2 6 5 8 46 8 5 0 5 5 3 6 20 11 8 1 3 5 4 7 6 4 3 5 8 4 3 1 3 4 3 2 5 13 13 2 3 4 10 6 13 37 4 3 5 6 13 5 19 14 9 32 18 17 70 28 7 8 11 5 38 25 14 3 4 3 1 2 4 3 1 3 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 5 2 1 2 4 2 1 2 3 2 1 3 3 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 4 1 3 5 3 3 3 3 3 2 2 3 3 2 3 5 4 5 7 15 28 41 30 14 6 5 6 13 18 50 62 67 8 3 6 5 3 4 16 30 4 14 10 12 12 46 39 13 15 16 12 9 25 3 5 3 3 4 4 4 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 2 2 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 99 99 s 1H | 83 83 s 1H | 80 80 s 2H | 79 79 m 2H | 77 76 m 2H | 74 73 s 1H | 73 73 m 2H | 69 69 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)c2ccccc2-c2ccc(-c3ccc(S)c(-c4nc5ccccc5s4)c3)cc21 | ir: 1 1 3 1 2 2 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 3 2 1 1 1 2 1 3 12 2 2 2 1 2 1 2 1 1 1 17 2 1 1 1 2 1 1 1 1 1 2 5 4 2 3 2 3 3 2 1 2 4 2 1 1 1 2 1 1 2 3 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 2 4 2 1 1 2 1 1 1 1 2 1 2 2 2 1 1 4 2 3 6 2 2 2 5 3 4 2 1 1 1 2 4 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 4 8 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 2 1 0 2 3 3 0 7 100 11 7 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 84 d 1H J 24 | 80 79 dd 1H J 13 71 | 79 79 dd 1H J 16 75 | 78 78 d 1H J 77 | 78 77 m 3H | 77 76 m 2H | 75 75 m 1H | 75 74 td 1H J 15 73 | 74 73 m 3H | 59 59 s 1H | 16 16 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCSC1)c1cc2cc(Cl)ccc2[nH]1 | ir: 0 2 6 1 1 2 3 1 3 2 1 1 1 1 2 1 1 1 1 1 1 4 2 1 4 2 2 3 4 5 27 14 7 13 100 7 5 4 4 2 1 24 4 3 2 2 2 6 3 3 1 2 4 7 24 0 1 2 1 1 1 1 1 0 1 1 1 5 4 8 3 1 1 1 1 1 1 1 1 0 1 1 1 1 3 1 1 1 1 3 5 20 1 1 1 1 1 1 1 10 9 2 3 27 1 1 1 1 2 2 2 3 11 18 7 1 3 4 4 12 9 3 2 5 6 2 2 2 3 2 1 3 4 10 3 2 1 1 1 6 6 3 5 3 2 7 3 14 3 2 1 11 3 2 2 1 1 1 1 1 1 1 1 1 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 0 1 1 1 1 1 1 1 2 1 1 1 1 1 4 7 5 10 24 16 4 7 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 12 24 3 2 1 3 3 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 1; 1HNMR: 97 97 s 1H | 83 82 d 1H J 90 | 76 76 t 1H J 22 | 75 74 m 4H | 72 72 m 2H | 72 71 dddd 1H J 9 18 25 71 | 47 47 dt 1H J 71 90 | 45 44 m 2H | 39 38 pt 2H J 37 74 | 31 30 ddt 1H J 9 71 137 | 31 30 t 2H J 40 | 29 28 ddt 1H J 9 70 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ccc2F)[C@H]2CCC[C@@H]1S2(=O)=O | ir: 20 24 22 11 11 12 14 11 26 11 15 6 6 4 2 3 4 7 2 4 2 3 7 3 3 2 4 7 4 5 3 4 7 4 6 7 11 15 11 13 12 12 10 6 3 1 2 10 3 3 5 4 4 5 30 5 3 2 2 3 3 1 3 5 3 6 13 15 9 5 3 5 3 3 2 2 1 28 6 4 8 2 2 2 1 1 15 14 8 4 6 3 5 7 3 4 2 5 7 6 3 5 8 7 3 4 4 6 14 13 10 6 8 10 5 4 4 4 9 6 2 6 6 4 3 3 5 3 1 4 7 6 7 6 4 2 4 10 9 3 2 2 4 1 1 2 2 4 6 32 7 16 68 100 43 24 22 9 4 2 2 3 2 5 20 6 3 0 1 3 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 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 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 3 2 3 2 4 3 4 7 7 3 7 34 11 5 9 22 13 6 2 2 1 1 1 2 2 1 2 2 1 1 2 3 2 11 45 3 2 3 4 6 14 9 4 2 3 31 20 3 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0; 1HNMR: 73 73 s 1H | 71 70 dd 1H J 85 101 | 69 68 dd 1H J 21 30 | 68 67 ddd 1H J 22 37 84 | 49 49 s 2H | 44 44 ddd 1H J 25 46 73 | 31 30 ddd 1H J 25 62 87 | 24 23 m 2H | 22 21 m 2H | 20 19 dtt 1H J 57 84 124 | 18 17 s 3H | 17 17 m 1H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)NS(=O)(=O)c1c(Cl)cccc1-c1ccccc1 | ir: 13 8 7 10 4 12 40 10 3 5 10 14 7 7 7 4 4 28 22 54 15 7 8 3 1 5 6 2 3 7 8 5 28 17 19 17 10 9 8 14 10 7 54 30 28 41 38 23 6 22 12 1 10 9 34 35 8 9 5 0 8 13 27 8 13 18 35 60 44 40 7 1 41 17 4 0 8 14 19 4 9 7 4 1 27 54 16 8 7 5 7 12 22 37 26 14 14 14 8 7 7 6 12 13 6 4 1 3 7 4 2 7 12 18 25 90 82 30 13 28 39 11 14 12 12 5 3 7 28 20 10 17 15 0 45 24 5 58 29 7 22 8 12 5 7 3 3 6 5 6 6 6 6 19 25 5 4 1 2 5 5 2 2 5 3 0 3 6 3 0 3 6 3 0 3 6 3 1 3 5 2 1 3 5 2 1 3 5 2 1 4 5 2 1 4 4 2 1 4 4 1 2 4 4 1 2 4 4 1 2 5 4 1 2 5 3 1 2 5 3 1 3 5 3 0 3 5 3 0 3 6 2 1 3 5 2 1 3 5 3 1 3 5 2 1 3 4 2 1 4 4 2 2 5 4 2 2 4 4 2 2 4 4 3 2 5 4 2 3 6 6 2 5 5 4 1 3 6 4 1 5 8 5 9 27 30 27 55 28 41 30 6 6 6 4 2 4 4 3 3 4 4 3 3 5 5 7 14 64 100 7 3 8 7 1 1 5 4 1 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 1 2 5 3 0 3 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5; 1HNMR: 77 76 m 5H | 75 75 t 1H J 80 | 75 74 m 2H | 74 73 m 1H | 65 64 s 1H | 10 10 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1sc(C(=O)OCc2ccc3c(c2)OCO3)cc1NC(=O)Cc1ccccc1 | ir: 11 3 2 3 2 1 1 2 2 2 1 2 4 17 3 4 7 7 8 24 20 9 5 5 4 1 1 3 3 2 8 16 10 4 7 5 3 3 4 59 6 3 2 6 3 3 6 13 21 8 4 9 11 6 21 28 34 4 5 10 6 0 3 7 20 12 9 12 24 6 2 3 1 2 8 8 24 3 5 2 2 4 3 3 3 13 6 3 3 6 3 9 2 2 2 2 2 3 16 4 9 3 2 1 1 2 2 2 1 1 2 1 1 1 2 9 4 12 52 7 6 6 6 8 7 4 6 26 10 10 3 2 1 2 4 10 4 11 4 1 3 2 15 14 4 8 60 54 100 10 17 5 7 14 41 11 3 3 2 8 2 5 5 2 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 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 2 1 1 1 1 1 1 1 2 1 2 2 2 2 3 4 3 2 5 3 4 2 7 3 8 9 20 90 20 15 12 7 2 3 2 3 2 1 2 2 1 1 2 1 2 1 3 2 10 4 10 72 24 4 7 5 2 2 2 3 1 1 2 2 1 1 2 1 1 1 1 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 1 1 1 1 1 1 1 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: 89 89 s 1H | 73 72 m 7H | 69 69 ddt 1H J 9 17 87 | 68 68 dt 1H J 8 17 | 68 67 d 1H J 87 | 59 59 s 2H | 53 52 t 2H J 9 | 37 36 t 2H J 8 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnn(-c2nc3cc(NCc4ccccc4)c(Cl)cc3n2COCCOC)c1 | ir: 2 4 7 11 13 7 4 11 20 12 23 26 54 28 13 25 5 17 11 11 10 4 6 5 7 35 14 4 3 7 3 3 2 3 2 8 5 8 11 16 63 4 7 9 6 1 1 3 3 4 2 2 3 1 4 7 3 6 3 1 4 2 2 9 5 8 18 60 29 17 7 23 6 37 11 7 3 3 5 2 1 1 3 2 1 2 3 3 4 16 2 2 2 2 4 1 4 10 12 8 33 1 18 3 1 1 1 1 1 1 2 4 23 8 2 6 5 6 17 7 6 3 8 14 14 8 16 7 21 29 5 24 2 3 5 24 4 5 2 3 2 2 7 22 9 10 29 35 100 7 3 5 12 30 53 5 2 1 1 2 2 1 1 0 6 1 1 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 2 3 3 1 1 1 2 0 1 5 15 4 20 33 33 11 3 8 11 5 4 9 4 3 2 2 1 2 1 1 1 2 3 6 3 6 19 12 58 37 7 9 4 2 1 1 1 2 1 1 1 1 1 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 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; 1HNMR: 82 81 s 1H | 81 81 s 1H | 74 73 m 3H | 73 72 m 3H | 70 70 s 1H | 60 60 t 1H J 56 | 56 55 s 2H | 45 44 dt 2H J 7 55 | 44 43 q 2H J 64 | 37 37 t 2H J 42 | 36 35 t 2H J 42 | 34 34 s 2H | 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. |
CCCN(c1nc(-c2ccc(OC)cc2Cl)c(C)s1)c1cc(N)ccc1OC | ir: 16 13 30 26 36 28 13 6 21 14 12 7 3 7 4 6 2 2 3 7 7 5 11 4 8 3 3 4 4 2 3 2 3 5 4 1 2 3 5 3 6 3 2 4 4 2 3 3 2 3 3 6 4 17 36 28 29 7 6 15 3 4 6 12 26 46 26 26 24 7 8 7 4 3 5 7 4 28 12 5 37 7 1 2 4 3 3 6 3 18 9 15 8 7 20 24 11 3 1 3 4 2 1 5 8 7 10 5 7 17 1 4 13 5 2 4 7 3 6 7 12 3 5 3 6 6 9 9 5 2 2 2 6 2 1 3 2 1 1 1 1 1 3 1 2 3 2 1 3 5 23 11 10 8 20 50 77 6 2 2 2 8 7 8 37 7 1 2 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 2 1 2 2 1 2 1 1 3 4 4 3 2 18 8 10 50 40 13 4 2 2 1 1 2 1 1 1 1 1 0 2 2 3 26 100 1 3 2 1 0 1 1 0 0 5 52 15 4 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 77 77 d 1H J 91 | 70 70 d 1H J 22 | 69 69 dd 2H J 22 92 | 68 67 d 1H J 84 | 65 65 dd 1H J 22 84 | 46 46 s 2H | 39 38 m 5H | 38 38 s 3H | 24 24 s 3H | 18 17 qt 2H J 64 76 | 11 10 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C#N)CN1CCCC(CO)C1 | ir: 5 4 4 5 2 3 4 2 0 2 3 2 0 2 3 1 0 2 3 2 0 4 8 2 3 4 5 4 2 3 3 3 2 2 2 1 1 2 2 1 1 2 2 1 2 4 2 1 3 4 3 3 3 3 2 1 2 4 2 4 4 3 4 2 2 2 2 1 2 3 4 12 23 12 8 3 3 4 3 4 6 15 22 6 10 10 24 22 16 20 17 15 9 7 2 3 3 4 5 2 3 3 3 5 4 4 7 6 8 3 0 2 3 3 3 3 3 3 1 3 4 2 2 10 4 3 1 2 2 2 2 2 2 1 1 2 3 3 3 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 7 8 6 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 3 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 3 3 2 2 5 6 7 4 6 4 7 10 7 5 9 8 12 7 6 7 4 9 18 28 21 50 100 23 14 10 9 6 5 4 4 3 7 4 4 4 3 2 6 5 4 2 2 5 3 3 3 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 1 1 1 1 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 1 1 2; 1HNMR: 56 56 q 1H J 13 | 55 54 q 1H J 15 | 36 35 dt 1H J 55 112 | 34 34 m 1H | 34 33 m 3H | 29 29 dd 1H J 51 115 | 28 27 m 1H | 27 26 m 2H | 19 18 tp 1H J 52 68 | 18 17 m 2H | 16 15 m 1H | 14 13 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC(CC(=O)OCC)OC(=O)OC(C)I | ir: 15 13 0 25 7 6 5 3 5 6 12 8 9 22 8 4 1 1 2 1 1 1 1 3 6 9 10 5 8 5 3 1 1 1 1 1 6 1 1 1 1 1 1 1 1 3 3 2 3 3 3 2 1 2 1 1 2 4 2 1 1 2 4 22 4 2 6 4 10 5 8 4 13 7 27 23 17 6 10 18 4 3 2 1 1 1 1 1 1 1 1 1 0 3 3 5 15 5 4 8 7 12 5 4 1 11 23 41 37 24 14 16 10 13 14 11 1 12 17 27 24 29 13 6 6 5 27 13 7 9 14 13 18 15 6 4 4 4 1 2 3 4 8 38 100 74 53 46 5 3 1 2 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 3 7 3 5 5 10 6 5 6 7 6 3 4 9 2 75 4 4 2 1 2 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 62 61 q 1H J 51 | 61 60 p 1H J 76 | 42 41 q 4H J 66 | 31 30 dd 2H J 76 173 | 28 27 dd 2H J 76 173 | 21 20 d 3H J 51 | 13 12 t 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br)C1CC1 | ir: 4 3 1 2 2 2 3 1 1 2 1 1 1 1 2 2 4 1 5 1 2 2 1 0 1 15 2 7 1 3 3 3 4 2 11 3 5 34 9 4 19 5 3 1 2 0 2 2 1 1 2 4 1 2 7 8 3 5 2 2 1 6 5 15 9 5 21 9 2 3 1 1 1 0 0 0 1 0 1 1 0 1 1 2 3 11 3 8 3 5 3 3 2 4 3 3 5 12 2 1 7 2 2 2 5 28 6 4 2 1 2 2 0 0 1 1 0 1 1 1 2 3 3 3 12 2 7 26 27 6 4 1 1 1 2 1 4 2 2 5 4 14 14 34 53 6 6 8 26 11 8 5 3 1 1 1 1 3 3 1 6 8 2 1 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 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 1 1 2 1 2 0 1 1 3 5 2 7 21 19 40 7 1 7 4 3 2 2 1 0 0 1 1 0 0 1 1 0 0 1 1 2 8 18 100 14 2 3 1 1 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; 1HNMR: 76 75 m 2H | 73 73 m 4H | 44 44 d 2H J 40 | 35 34 dq 1H J 22 163 | 32 31 dq 1H J 24 163 | 23 22 p 1H J 57 | 11 10 m 2H | 8 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCOC2 | ir: 4 4 16 5 8 5 5 6 10 7 8 8 9 6 4 4 4 4 5 9 11 9 8 5 4 6 5 4 7 10 6 32 10 8 8 17 15 21 15 25 32 32 33 9 17 11 7 8 26 30 45 20 23 13 15 100 21 5 6 8 6 5 5 6 7 5 8 11 9 50 6 6 6 6 8 41 7 6 10 9 5 4 4 4 4 4 4 4 10 7 19 7 7 5 4 5 7 7 6 4 5 4 4 4 4 4 4 8 4 4 4 5 6 10 6 5 5 5 8 7 4 7 7 7 7 7 4 6 5 15 17 6 5 6 14 90 11 5 5 5 7 11 9 38 10 6 18 32 13 5 4 7 15 0 26 83 6 7 7 6 4 6 5 3 4 5 4 3 4 4 4 3 4 4 4 4 4 4 4 4 3 3 5 6 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 3 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 5 5 4 4 5 6 6 6 9 17 38 15 93 31 22 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 10 15 8 6 13 21 51 19 15 18 5 7 9 6 4 5 4 4 4 4 4 4 4 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 4 4 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4; 1HNMR: 75 74 m 4H | 74 73 m 7H | 55 55 t 1H J 8 | 46 45 s 2H | 39 38 m 2H | 28 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)CCCCCCCC(=O)OC | ir: 12 4 4 6 4 7 8 10 9 2 6 12 8 5 5 2 3 2 1 2 1 3 1 2 2 5 5 2 2 1 1 1 1 2 1 2 5 4 9 13 17 5 6 24 30 7 19 16 12 11 4 3 6 7 8 6 6 12 2 1 3 6 4 9 23 5 7 8 5 4 6 9 7 20 10 6 5 1 1 2 1 2 4 8 8 7 2 1 4 6 5 3 2 2 1 2 4 3 4 4 11 20 10 7 7 7 11 14 12 20 9 9 11 11 4 5 8 10 13 25 7 8 7 7 10 5 10 5 19 14 4 12 10 6 5 9 13 7 8 11 10 12 76 62 100 56 71 44 36 15 4 3 1 4 3 2 1 3 2 6 5 10 3 1 1 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 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 1 2 1 1 4 4 7 11 13 4 5 8 4 15 90 22 19 8 59 77 33 9 4 3 4 9 13 20 6 4 2 2 1 2 1 2 2 1 1 1 1 1 0 1 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; 1HNMR: 64 63 ddt 1H J 9 110 165 | 60 59 dd 1H J 24 165 | 58 57 dd 1H J 24 110 | 37 36 s 2H | 26 25 td 2H J 9 70 | 23 22 t 2H J 85 | 16 15 p 2H J 73 | 15 14 m 2H | 14 12 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOCCCOc1ccc(CBr)cc1 | ir: 0 1 1 1 0 3 4 4 3 8 4 4 6 2 4 1 0 3 6 2 1 1 1 0 0 1 2 1 1 4 2 1 1 4 8 6 7 4 2 2 1 2 2 1 2 3 1 1 3 4 2 0 4 31 43 100 34 3 3 5 1 0 3 3 5 5 3 10 7 16 14 11 4 4 2 7 3 2 2 1 1 1 1 1 1 8 7 2 3 2 2 1 1 4 3 4 3 2 1 1 1 1 1 1 2 6 12 9 10 5 4 9 4 3 2 5 6 3 5 4 3 3 2 2 5 4 4 2 3 3 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 10 42 50 8 6 3 4 4 2 1 1 0 1 1 1 9 2 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 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 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 1 1 2 2 1 2 3 3 4 4 2 2 2 1 3 8 12 11 27 54 73 31 7 7 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 0 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 0 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 72 dt 2H J 9 84 | 69 68 m 2H | 45 45 t 2H J 9 | 41 40 t 2H J 67 | 36 35 t 2H J 65 | 34 34 t 2H J 53 | 21 20 p 2H J 65 | 16 15 qt 2H J 53 80 | 9 9 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2cc(C(=O)O)nn2-c2ncccn2)nc1 | ir: 3 2 2 6 6 3 0 2 3 1 4 3 5 11 10 3 8 2 5 6 32 64 9 4 4 5 9 7 7 3 1 2 2 1 4 3 4 3 1 2 2 1 1 2 2 0 1 2 1 1 2 6 12 8 4 8 11 2 1 4 2 10 16 2 7 2 1 3 3 6 4 3 3 3 5 6 8 18 37 4 5 3 2 1 2 3 2 2 7 3 1 2 2 1 1 1 1 2 2 2 1 1 2 5 1 1 2 1 1 1 2 1 0 1 3 5 13 3 2 2 1 2 4 27 61 5 4 18 17 2 1 2 2 2 2 2 6 14 7 8 6 10 22 27 2 3 3 1 2 4 7 4 5 7 14 12 4 20 6 1 2 1 3 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 3 1 4 10 24 11 4 5 2 1 1 5 33 100 9 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 93 d 2H J 33 | 86 85 m 1H | 79 79 m 1H | 79 79 s 1H | 78 77 t 1H J 33 | 77 76 d 1H J 76 | 23 23 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C(F)=C(/C)c1cc2c(c(Br)c1OCC)C(C)(C)CC=C2C(C)C | ir: 15 6 6 5 5 28 37 4 3 18 8 3 1 3 3 2 2 12 0 2 2 2 1 3 2 5 5 3 1 1 3 6 4 9 4 2 1 1 6 1 1 2 2 7 2 2 3 3 9 1 1 2 2 3 2 2 2 4 2 6 1 1 3 8 5 10 37 11 12 18 13 6 17 0 14 66 37 6 1 2 4 4 2 2 7 2 1 1 1 2 1 1 3 2 4 4 6 14 14 4 3 3 2 2 4 11 30 18 3 3 3 5 9 13 4 4 6 16 11 14 7 7 7 7 4 5 9 6 8 8 5 5 3 8 5 4 2 1 3 6 7 1 1 2 2 1 4 17 29 6 2 3 3 2 1 4 12 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 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 13 6 2 2 2 5 4 3 3 7 5 6 9 68 63 25 100 29 20 4 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 1 1 1 1 1 1; 1HNMR: 74 74 s 1H | 58 58 td 1H J 9 44 | 44 43 q 2H J 71 | 42 41 q 2H J 62 | 30 29 m 3H | 28 27 d 3H J 48 | 15 14 t 3H J 62 | 14 14 s 5H | 13 12 t 3H J 71 | 11 11 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(N)=O)cc1C(=O)Nc1ccc(Br)cc1F | ir: 1 1 1 3 2 3 3 6 7 4 5 4 6 3 3 16 10 3 8 4 7 6 5 3 2 3 8 6 6 5 6 6 10 3 11 13 24 10 12 30 10 4 3 4 4 7 28 12 8 5 4 5 5 7 23 25 7 4 2 2 2 3 4 2 6 4 6 5 2 3 2 3 3 1 3 2 2 3 6 3 2 3 3 4 3 2 2 1 1 2 2 2 2 3 2 2 2 3 2 2 1 2 4 2 1 1 1 1 2 2 2 1 1 1 2 2 4 2 4 9 3 2 4 3 2 4 5 3 1 2 2 2 1 2 2 2 8 19 10 2 1 2 2 2 3 6 11 3 5 16 5 5 17 75 8 5 11 12 100 50 4 1 2 5 4 6 2 3 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 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 2 1 2 2 1 2 1 2 3 4 2 21 26 10 4 4 2 2 1 2 2 1 1 2 3 1 1 5 5 63 54 1 3 5 4 6 8 33 40 12 4 5 5 10 2 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 85 84 d 1H J 22 | 79 78 dd 1H J 22 90 | 76 75 dd 1H J 48 79 | 74 73 m 2H | 74 74 s 2H | 70 69 d 1H J 90 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(CON=Cc2ccc(/C=C/C(=O)O)cc2)cc1 | ir: 5 4 3 3 4 5 0 3 2 6 3 10 5 6 4 7 8 27 1 4 8 19 32 74 15 3 3 4 4 4 3 3 1 1 3 2 1 1 1 1 1 1 1 2 2 1 2 2 6 1 2 3 4 8 27 20 12 4 3 2 3 1 1 2 1 0 1 3 9 5 4 2 1 1 2 9 7 5 82 25 14 7 7 13 4 3 3 3 3 3 2 11 2 2 1 1 1 1 7 8 12 3 5 1 1 1 6 2 2 8 8 2 3 9 5 17 7 3 4 5 5 3 4 3 6 9 16 21 21 8 3 1 1 2 2 1 2 2 1 2 4 3 9 62 22 11 3 1 2 13 9 3 5 7 2 1 1 2 1 1 1 2 3 0 1 2 1 2 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 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 0 2 1 1 1 1 2 2 0 3 4 13 22 32 18 23 8 5 1 3 2 1 0 100 84 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 84 s 1H | 79 79 m 2H | 79 78 m 1H | 77 76 m 5H | 76 75 dq 2H J 9 79 | 65 64 d 1H J 165 | 50 50 t 2H J 9 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn(C[C@H](O)CO)cc1I | ir: 1 3 5 1 1 1 1 1 1 1 1 1 1 2 1 4 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 0 2 2 2 1 1 1 1 1 2 1 1 3 2 2 1 1 2 5 7 12 3 3 1 1 1 1 1 1 1 3 23 2 2 2 8 4 2 18 7 7 9 6 3 2 7 2 3 2 1 2 1 1 1 1 1 2 9 2 3 3 1 1 2 1 2 4 2 2 3 4 7 8 3 1 1 7 4 2 1 1 1 1 1 1 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 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 1 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 3 3 3 3 2 4 1 1 2 3 13 16 21 3 9 4 2 2 2 2 2 2 2 3 29 100 28 0 2 2 1 0 1 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 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: 76 75 t 1H J 9 | 45 45 d 1H J 60 | 44 44 ddd 1H J 9 50 124 | 44 43 t 1H J 53 | 42 42 ddd 1H J 9 49 125 | 41 40 dp 1H J 50 60 | 39 38 dt 1H J 53 114 | 36 36 dt 1H J 51 113 | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCC1(CNC(=O)c2ccc(Cl)c(Cl)c2)CCCCC1 | ir: 6 2 6 4 1 0 1 4 0 1 1 0 0 1 1 0 3 10 1 3 1 4 9 2 1 1 1 3 1 1 1 4 3 1 1 2 2 5 4 1 16 15 8 17 9 6 6 2 1 2 5 7 3 2 3 13 5 1 5 33 9 1 1 1 1 1 3 3 2 2 1 1 1 1 3 4 3 16 27 14 24 20 4 8 2 4 12 5 1 2 3 1 0 7 8 2 1 1 1 1 2 3 1 3 1 1 1 1 1 1 3 3 1 4 1 2 2 0 0 1 2 5 5 6 5 7 6 9 5 2 7 5 15 17 31 11 10 18 2 3 4 4 6 12 19 9 11 2 3 5 5 3 1 1 1 1 0 0 0 0 0 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 1 2 2 2 1 1 1 0 1 4 4 3 7 36 5 2 2 1 1 1 1 1 1 1 2 6 6 10 17 29 3 2 3 3 14 100 7 12 25 6 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 0 0 0 0 0 0 0 0 0 0 0 0 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 22 | 77 76 m 2H | 76 75 d 1H J 82 | 33 33 d 2H J 53 | 28 27 t 2H J 62 | 16 13 m 12H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1(c2ccccc2)CC2CNCC2C1 | ir: 10 9 8 8 9 9 8 8 9 9 8 8 10 11 8 9 9 8 8 8 8 8 8 8 8 8 8 9 9 12 17 13 10 10 9 9 9 8 9 10 23 38 9 8 10 8 8 9 9 8 9 14 12 9 8 10 9 9 12 32 8 10 36 41 11 11 11 12 8 11 12 18 15 8 9 9 9 10 10 10 13 13 13 14 13 11 10 17 13 10 10 9 8 10 10 10 8 8 10 10 14 11 11 17 9 13 12 10 14 29 34 13 10 11 9 11 9 10 10 10 11 11 12 11 12 11 10 10 12 12 10 9 8 8 9 17 10 8 9 8 8 9 8 11 14 13 9 8 8 9 9 8 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 8 8 7 8 9 8 7 8 8 8 8 8 8 8 8 8 8 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 8 8 9 8 8 9 8 8 8 9 8 8 8 9 9 8 8 9 9 11 12 16 18 10 9 11 10 8 9 11 18 10 12 21 19 7 11 17 14 0 39 100 25 17 16 7 9 11 8 6 9 11 50 15 9 9 8 8 9 10 9 12 13 10 8 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8; 1HNMR: 74 73 m 4H | 71 70 tt 1H J 16 64 | 35 35 s 1H | 32 31 ddd 2H J 8 31 122 | 29 29 ddd 2H J 8 32 121 | 27 26 p 1H J 32 | 26 25 ddp 2H J 10 22 29 | 23 22 ddd 2H J 14 25 145 | 20 19 ddd 2H J 13 25 147 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F | ir: 5 3 8 1 1 1 1 2 1 1 2 1 3 2 3 3 1 22 1 5 8 3 4 2 1 2 2 4 7 3 5 5 3 3 2 2 3 4 4 3 5 5 4 4 2 1 1 2 2 1 4 2 3 8 17 15 21 25 6 3 2 6 7 18 1 1 13 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 16 11 16 2 10 3 2 1 1 1 1 3 4 1 2 4 19 7 3 3 2 11 1 5 11 44 12 2 2 29 2 0 1 1 1 1 3 4 11 3 6 3 3 23 2 2 1 2 1 1 1 1 0 0 1 2 10 51 1 1 2 1 1 2 10 4 6 5 1 1 2 1 0 1 4 7 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 2 1 9 9 17 11 12 2 5 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 7 13 100 65 6 3 1 1 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 1 0 1 1 0 0 0 1 0 1 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 0; 1HNMR: 94 94 d 1H J 37 | 80 80 m 2H | 78 77 dq 2H J 14 119 | 76 75 dt 1H J 47 77 | 72 71 dd 1H J 78 102 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-c2cnc3[nH]c(=O)n(-c4ccc5[nH]ccc5c4)c3c2)cc(OC)c1OC | ir: 4 2 2 2 4 4 10 11 2 2 2 1 1 3 2 1 1 1 2 2 2 23 14 3 2 2 4 2 2 1 2 9 3 2 3 9 13 9 4 2 20 14 2 1 1 1 1 1 1 1 1 0 1 4 13 3 3 1 1 0 1 1 1 2 2 4 7 56 8 2 4 3 5 2 2 1 2 2 4 20 3 1 1 1 1 1 1 1 1 1 7 3 2 13 18 1 2 1 0 2 2 31 6 2 1 1 1 1 1 1 1 1 2 1 1 3 2 3 6 2 4 2 2 4 3 2 1 4 16 8 8 2 2 0 1 1 2 6 3 13 8 11 4 1 14 2 1 2 8 2 3 1 1 8 7 44 7 7 8 69 18 1 1 3 3 14 3 3 1 0 1 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 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 2 5 5 12 24 23 50 3 7 3 3 1 0 1 1 1 0 1 1 1 2 2 2 1 0 2 6 1 100 17 28 14 2 1 1 2 1 1 1 1 2 2 1 1 1 0 1 1 1 1 1 0 0 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 1 1 1 1 0 0 0 1 0 0 0 0 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: 88 88 d 1H J 68 | 82 81 d 1H J 17 | 81 81 d 1H J 18 | 75 75 m 2H | 74 73 d 1H J 66 | 72 72 dd 1H J 32 66 | 70 69 s 2H | 64 63 dd 1H J 21 32 | 39 39 s 6H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(N)C(Cc1ccc(C(=O)Nc2ccccc2)o1)c1ccc2c(c1)OCO2 | ir: 3 4 2 3 3 2 1 3 14 5 3 3 2 2 2 1 1 2 2 1 1 2 2 4 1 2 2 4 3 7 4 2 3 3 2 2 2 3 6 5 10 21 6 10 4 76 16 10 8 0 7 18 6 2 12 4 10 5 13 25 9 62 16 7 10 28 6 2 8 9 19 3 2 2 2 10 17 4 5 9 15 2 4 15 15 6 7 5 2 2 3 2 3 8 2 2 2 5 3 3 4 3 3 7 8 2 2 3 1 1 2 3 2 3 3 2 1 2 5 4 7 6 3 6 8 8 8 10 9 11 5 9 40 14 18 10 2 3 4 2 1 3 8 7 6 24 100 12 4 3 20 16 4 8 41 11 3 2 3 3 4 20 4 0 1 3 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 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 2 1 1 3 3 2 2 2 2 3 2 3 10 3 10 61 30 29 23 8 8 4 3 4 2 2 3 3 8 12 36 17 6 5 4 6 5 18 68 61 14 4 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 s 1H | 76 76 m 2H | 74 73 m 2H | 72 72 d 1H J 57 | 72 71 tt 1H J 13 69 | 68 68 m 1H | 68 67 m 2H | 64 64 dt 1H J 9 58 | 59 59 s 2H | 33 32 m 2H | 31 31 m 1H | 30 29 ddd 1H J 8 64 143 | 18 18 d 2H J 57 | 12 11 dd 3H J 15 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1ccc(-n2cccn2)cc1C(F)(F)F)N1Cc2cccn2Cc2ccccc21 | ir: 2 5 2 1 2 2 3 2 0 9 2 1 1 1 3 2 1 1 2 1 0 6 2 2 0 2 2 1 1 3 2 2 12 3 3 7 1 4 7 7 21 30 21 48 9 2 5 3 2 2 2 2 2 6 7 10 5 1 5 2 1 1 1 1 1 1 1 4 17 6 4 6 2 2 1 21 4 2 5 1 3 1 1 1 2 2 1 1 3 2 9 11 4 6 4 3 4 12 7 15 3 6 2 3 5 22 3 4 5 4 2 2 2 1 10 3 12 17 100 3 8 7 17 2 2 2 3 2 1 2 2 6 2 16 5 4 3 7 4 3 8 13 6 13 11 4 8 21 29 35 10 6 6 2 7 7 2 1 1 2 1 0 1 1 5 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 2 1 2 3 3 5 12 10 27 44 17 42 26 69 6 8 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 82 dq 1H J 9 20 | 80 80 m 2H | 78 78 dd 1H J 21 80 | 77 77 d 1H J 20 | 73 72 td 1H J 17 74 | 72 72 m 2H | 71 70 td 1H J 16 74 | 68 67 ddt 1H J 9 18 49 | 65 65 dd 1H J 17 24 | 64 63 ddt 1H J 9 18 71 | 61 60 dd 1H J 48 71 | 52 51 d 2H J 9 | 51 50 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(OC)c(Cc2cccc(N)c2)c1 | ir: 41 12 4 5 4 9 4 3 1 2 1 2 2 5 3 4 6 4 2 2 2 2 4 2 2 3 4 2 2 2 4 3 5 3 4 2 2 1 2 2 2 1 2 4 4 5 16 13 8 4 2 0 6 12 7 4 5 2 1 1 2 3 3 3 7 4 5 4 11 12 4 2 1 1 1 2 2 2 1 2 6 10 4 2 3 4 2 2 4 5 25 5 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 3 2 2 1 1 1 1 1 1 1 1 2 1 2 3 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 6 4 4 7 5 4 1 1 1 8 13 15 7 9 14 7 30 24 12 4 4 9 22 29 3 2 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 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 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 3 10 5 4 14 47 35 15 4 1 2 1 1 1 1 1 1 1 0 1 1 1 4 19 42 7 3 0 2 2 0 0 4 5 23 100 44 12 6 4 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 2 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 72 71 t 1H J 80 | 69 68 ddq 1H J 10 20 80 | 68 68 dd 1H J 21 87 | 67 67 d 1H J 87 | 67 66 ddt 2H J 10 22 111 | 66 66 ddd 1H J 11 22 79 | 39 38 q 2H J 9 | 38 38 s 3H | 38 38 s 3H | 35 35 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1Oc1c(-c2ccnc(S(C)(=O)=O)n2)n2n(c1=O)CCC2 | ir: 1 1 1 2 2 1 0 1 0 1 2 5 7 2 1 1 0 1 1 1 0 1 4 1 0 0 0 3 1 1 3 1 0 1 1 2 4 100 6 3 4 7 32 1 7 3 2 5 4 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 1 6 13 2 2 1 3 1 10 15 9 0 0 1 1 4 5 2 3 3 22 4 2 1 4 14 4 1 1 0 1 0 1 1 1 0 1 2 5 7 3 3 6 2 1 1 2 0 3 3 4 11 1 1 1 2 4 0 2 1 0 1 0 1 2 5 4 1 0 2 1 1 5 3 16 7 1 6 12 1 1 9 2 8 9 2 1 1 1 1 3 5 0 6 3 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 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 2 1 1 1 1 1 1 2 6 6 4 5 11 7 5 3 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 0 0 0 0 0 0 0; 1HNMR: 87 87 d 1H J 51 | 76 76 d 1H J 51 | 73 72 ddd 1H J 13 75 85 | 72 71 ddt 1H J 8 16 77 | 71 70 m 2H | 38 38 m 2H | 38 37 dd 2H J 34 43 | 32 32 s 2H | 22 22 d 3H J 7 | 21 20 p 2H J 37 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2ncnc(Oc3ccc(C)c(O)c3)c2cc1OC | ir: 4 4 4 4 6 12 4 4 4 4 5 5 4 8 7 10 5 7 9 6 13 14 16 9 6 5 8 10 5 5 4 5 10 13 9 5 5 5 5 8 12 9 8 4 5 5 3 4 7 96 69 7 16 18 26 0 5 4 6 3 5 21 7 7 6 9 20 71 34 59 16 7 13 15 6 10 21 35 31 20 7 15 12 6 8 8 4 3 10 5 5 10 23 38 8 4 3 4 10 100 8 3 3 3 6 5 2 11 18 24 6 3 3 3 5 5 5 5 3 3 4 3 10 11 7 5 4 4 7 8 7 4 3 3 2 3 3 3 3 4 4 8 29 77 81 10 3 4 5 13 16 8 10 5 11 30 76 24 9 3 4 16 5 3 3 4 10 29 4 3 3 3 3 2 3 4 3 3 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 3 3 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 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 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 5 3 5 6 10 9 30 63 69 13 11 5 5 4 4 88 37 5 3 3 3 3 3 3 3 3 3 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 2 2 3 3 2 3 3 3 3 3 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 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 2 3; 1HNMR: 85 85 s 1H | 76 76 s 1H | 75 75 s 1H | 73 72 s 1H | 70 70 dq 1H J 10 87 | 65 65 dd 1H J 23 87 | 64 64 d 1H J 22 | 39 39 s 3H | 39 38 s 3H | 22 22 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)Nc1sc(-c2ccc(CN[C@H](C(=O)O)c3ccccc3)cc2)cc1C(N)=O | ir: 1 1 1 1 1 1 1 1 2 1 1 4 10 10 9 7 7 5 4 6 4 8 13 11 22 11 4 3 4 2 1 2 1 3 2 1 6 5 3 3 14 5 4 3 6 3 8 8 4 3 2 4 3 5 3 10 17 33 63 10 5 0 2 2 1 2 2 2 3 5 2 2 2 3 2 4 7 5 13 7 6 1 2 2 1 1 1 2 1 4 4 1 0 1 3 2 1 3 5 2 2 1 1 1 1 1 2 3 4 14 12 5 5 2 2 3 3 2 2 2 2 2 2 1 1 1 1 2 1 1 3 4 5 5 3 3 2 1 2 2 7 1 1 3 4 3 4 2 3 5 4 4 3 2 1 3 5 13 47 30 3 3 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 2 2 6 16 9 4 4 3 1 1 1 1 4 7 4 2 1 1 1 2 27 15 15 10 13 11 12 5 2 2 1 2 10 46 100 6 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 98 97 s 1H | 90 90 s 1H | 78 78 s 1H | 77 77 m 2H | 74 73 m 8H | 71 70 s 2H | 64 63 s 2H | 49 49 m 1H | 44 43 dt 1H J 56 77 | 41 40 ddt 1H J 9 56 142 | 40 39 ddt 1H J 9 56 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1C1C=CCCC1 | ir: 6 7 1 7 6 4 1 3 5 4 5 7 13 9 3 15 14 3 2 4 5 3 4 5 6 2 5 8 8 6 10 16 14 18 24 63 40 46 16 20 8 5 10 4 4 8 4 7 6 3 5 5 4 5 11 7 16 13 17 25 11 0 25 17 16 25 6 6 7 7 10 10 5 5 9 9 7 4 4 5 6 4 4 14 4 4 5 4 3 5 4 14 30 22 11 8 5 6 15 8 4 8 7 9 10 21 19 20 33 35 42 30 32 17 13 20 21 15 24 21 14 13 21 25 6 7 15 9 7 12 14 8 7 9 15 8 5 11 14 18 13 8 6 2 3 5 5 3 4 7 8 20 83 8 5 5 12 4 4 2 3 4 3 2 3 4 3 2 3 4 3 1 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 4 3 2 2 3 3 2 2 4 3 2 2 4 3 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 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 3 4 4 2 3 5 4 2 3 5 4 5 5 5 7 7 7 14 16 8 14 10 11 9 17 31 100 15 38 25 12 6 4 4 4 4 3 3 3 3 3 4 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 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 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 3 2 3 3 3 2 3 4 3 2; 1HNMR: 59 59 ddq 1H J 9 48 84 | 58 57 dtdt 1H J 9 18 48 84 | 43 42 t 1H J 61 | 38 37 qdt 1H J 10 20 49 | 24 23 h 2H J 60 | 22 21 m 2H | 20 19 m 1H | 20 18 m 7H | 18 17 m 1H | 17 16 m 8H | 15 14 s 2H | 14 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccncc1-c1ccnc2c1cnn2-c1cccc(S(N)(=O)=O)c1 | ir: 13 9 3 2 10 3 3 7 1 1 2 14 7 10 19 3 0 7 2 2 1 0 1 3 0 0 1 4 1 1 1 1 3 1 8 28 2 1 1 1 1 0 5 3 1 3 5 3 8 2 1 1 1 2 1 1 1 1 0 0 2 1 0 0 3 2 2 1 5 4 1 2 5 23 9 5 4 3 7 4 7 11 12 8 25 26 37 20 21 19 13 5 7 2 2 1 1 2 8 8 7 2 2 3 2 3 2 1 1 3 2 3 6 2 3 5 20 20 100 14 17 3 2 1 14 3 1 1 3 1 4 1 1 1 1 0 0 1 1 1 4 5 2 2 3 1 1 3 1 1 3 1 2 3 1 2 19 12 2 1 8 6 8 1 1 0 0 1 0 0 0 0 0 0 0 0 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 1 0 0 0 0 1 0 0 1 0 0 0 1 1 1 1 1 1 1 2 1 1 1 3 4 41 6 5 2 1 1 0 1 0 1 1 0 0 1 1 1 1 1 10 55 37 14 2 4 60 14 2 2 3 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; 1HNMR: 89 89 d 1H J 14 | 86 86 s 1H | 85 85 d 1H J 38 | 84 84 dd 1H J 14 49 | 83 82 t 1H J 22 | 79 78 ddd 1H J 13 22 71 | 78 78 ddd 1H J 12 21 79 | 77 76 m 2H | 72 72 m 1H | 64 64 s 2H | 25 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc2cc(Cl)cnc2[nH]1 | ir: 0 8 4 5 4 5 5 5 4 5 5 4 5 14 16 10 10 5 4 5 6 6 13 15 16 5 5 4 4 5 5 5 4 5 5 4 6 12 35 46 23 12 8 8 7 4 5 5 5 5 5 5 5 4 5 5 5 4 5 5 5 5 5 5 5 6 8 10 9 7 4 4 5 5 4 4 5 9 75 46 6 5 5 5 7 9 6 5 12 6 13 6 12 5 4 5 5 5 7 7 21 5 4 4 6 6 13 20 5 5 4 5 6 17 11 6 5 5 7 6 6 5 14 10 15 7 6 4 4 5 5 4 4 5 5 4 5 5 5 5 7 12 12 6 6 4 5 9 33 39 29 9 8 13 22 9 7 27 9 6 5 4 4 4 4 4 4 4 4 4 4 4 4 5 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 5 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 5 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 5 4 4 5 5 5 4 5 4 4 4 4 5 4 4 5 5 5 4 9 13 16 17 11 6 7 4 5 10 37 100 6 5 4 4 5 5 4 4 4 5 5 6 6 8 9 20 27 11 12 6 6 5 5 5 5 5 5 5 5 5 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; 1HNMR: 83 83 d 1H J 18 | 79 78 t 1H J 19 | 75 75 d 1H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F | ir: 1 2 3 3 1 7 4 3 0 2 3 1 1 4 6 5 2 6 3 2 1 2 3 2 4 13 6 1 1 3 3 2 3 3 7 1 1 3 2 2 3 24 4 2 3 4 5 79 4 27 5 1 2 4 2 0 2 4 2 0 2 4 1 2 3 3 2 0 2 3 1 0 2 5 3 1 6 4 2 2 4 7 3 1 3 3 1 1 3 4 6 3 7 4 1 1 3 2 1 1 3 2 1 1 3 4 5 2 3 2 0 2 3 2 3 4 4 2 1 3 7 3 6 4 3 2 3 3 3 1 1 2 3 3 15 10 5 4 15 22 16 6 3 3 3 2 3 16 2 2 1 4 2 1 2 6 28 10 3 4 4 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 22 2 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 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 3 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 2 3 3 3 2 4 3 1 2 4 3 1 4 5 16 100 32 8 9 2 4 5 3 1 2 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 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 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 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 3; 1HNMR: 79 78 dd 1H J 12 69 | 77 77 dd 1H J 12 65 | 75 73 m 3H | 73 72 ddd 2H J 11 76 97 | 70 69 m 2H | 56 55 t 2H J 54 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCN(c5ncccn5)CC3)CCO4)cc2[nH]1 | ir: 1 1 2 4 1 2 4 2 1 1 2 2 1 1 1 1 2 1 1 2 41 19 6 1 2 9 3 8 4 2 1 3 0 2 1 2 13 4 6 4 7 4 2 1 1 2 1 8 1 3 4 2 9 49 12 11 8 2 2 2 3 1 3 3 2 3 3 8 2 5 2 2 3 12 1 1 2 2 1 1 1 0 1 1 1 6 1 1 3 1 2 1 1 2 1 1 5 2 3 1 2 1 1 1 3 1 4 7 5 1 4 4 6 3 3 2 0 2 5 2 2 2 1 2 6 8 9 5 2 3 2 2 2 3 2 2 5 4 9 5 4 5 8 3 10 24 2 4 2 4 4 11 10 16 100 6 3 2 1 1 1 0 1 1 1 2 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 2 2 2 2 2 2 2 6 5 6 2 21 7 2 2 1 1 1 0 1 0 1 0 0 1 1 0 0 0 0 1 1 1 1 2 6 5 17 4 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 2H J 44 | 80 80 dd 1H J 21 80 | 78 77 d 1H J 79 | 77 77 d 1H J 22 | 76 75 dt 1H J 9 20 | 75 74 dd 1H J 22 84 | 70 69 d 1H J 84 | 65 65 t 1H J 45 | 45 45 d 2H J 7 | 43 42 t 2H J 64 | 40 40 dd 4H J 56 64 | 36 35 m 6H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1OCC2CC(=O)NCc1ccc(F)cc1 | ir: 1 2 1 1 1 1 1 3 2 1 3 2 1 2 6 9 10 6 2 1 2 1 4 7 3 12 8 6 10 10 11 5 4 3 3 8 11 16 6 12 7 4 2 6 25 4 2 2 2 5 4 2 2 4 9 27 6 4 2 2 2 1 1 1 4 1 1 1 2 1 1 1 2 3 2 1 1 1 1 1 1 1 2 1 1 3 5 1 1 1 1 2 2 6 2 2 9 6 2 3 2 1 3 1 1 2 1 1 1 2 1 5 7 2 2 1 1 1 2 2 3 2 2 5 3 2 2 3 2 2 7 1 0 1 2 1 0 1 4 0 77 2 5 40 41 100 13 10 43 7 3 4 2 5 2 2 2 8 1 2 2 2 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 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 2 14 7 12 22 15 5 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 9 18 4 12 24 36 10 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 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 0; 1HNMR: 89 88 s 1H | 85 84 s 2H | 74 74 d 1H J 86 | 74 73 ddt 2H J 8 35 78 | 72 72 t 1H J 53 | 72 71 m 2H | 68 68 d 1H J 84 | 45 44 m 3H | 42 42 dd 1H J 45 107 | 39 38 s 2H | 37 36 tt 1H J 44 77 | 28 27 dd 1H J 76 162 | 26 25 dd 1H J 75 161 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1cc(Cl)ccc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1 | ir: 3 14 26 13 27 6 4 8 9 16 15 11 4 7 5 4 5 2 5 3 2 1 5 8 2 1 2 4 2 2 2 5 2 1 1 2 1 2 6 2 2 2 2 2 3 6 5 2 2 0 2 8 36 78 26 2 5 4 3 2 2 3 3 3 3 3 8 4 6 6 10 11 8 9 8 7 5 2 3 8 4 10 27 11 26 8 7 7 4 3 6 12 7 11 8 8 4 5 4 6 16 11 5 3 5 2 5 2 2 2 3 8 2 8 3 4 1 6 10 13 14 17 47 37 9 8 4 9 13 11 17 19 16 6 2 5 12 8 8 2 4 24 6 3 2 1 2 6 13 16 24 100 17 9 2 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 4 7 3 2 3 3 5 1 3 5 3 5 5 14 55 21 16 52 30 17 3 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 d 1H J 70 | 74 73 m 2H | 37 36 qd 1H J 7 72 | 35 34 m 5H | 28 28 ddd 2H J 41 59 115 | 27 27 ddd 2H J 42 58 115 | 15 14 s 7H | 14 14 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O | ir: 4 11 11 5 8 4 2 2 0 5 5 12 34 6 5 5 5 12 3 6 14 60 34 25 14 9 10 15 23 27 38 59 23 25 18 5 5 3 5 13 39 7 4 4 7 10 3 8 3 2 2 2 9 14 9 8 23 10 27 8 6 5 3 8 3 2 8 12 34 45 17 9 11 10 8 9 8 18 66 20 38 19 9 11 2 3 4 5 6 7 1 2 3 3 0 3 2 8 3 5 2 2 1 3 1 4 5 2 4 3 1 5 8 3 1 8 15 9 18 16 20 75 54 11 11 6 7 2 4 4 8 15 51 46 22 17 33 14 7 5 4 4 17 31 18 23 11 8 37 12 4 2 13 2 2 1 1 1 1 0 1 1 1 1 0 1 0 0 0 1 0 0 1 1 1 1 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 2 2 4 4 3 2 2 1 5 5 3 3 4 14 8 17 25 29 8 4 2 2 4 9 3 100 62 37 9 16 13 29 10 12 10 3 5 11 60 18 12 39 30 5 2 1 1 0 0 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 74 73 d 4H J 42 | 73 73 ddd 1H J 34 48 83 | 67 66 d 1H J 90 | 51 51 s 2H | 42 41 m 1H | 29 28 m 2H | 19 18 m 1H | 18 17 m 1H | 17 15 m 2H | 13 12 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C#N)ccc1-c1ccc2[nH]c(-c3ccc(S(C)(=O)=O)cc3F)cc2c1 | ir: 6 3 6 18 14 6 7 3 2 2 9 6 4 2 2 3 5 2 1 2 2 8 4 6 3 3 1 7 7 25 13 4 2 3 4 10 11 7 7 2 1 0 1 1 1 1 6 9 3 1 1 2 2 2 40 47 11 1 1 2 1 1 1 2 4 17 25 4 20 4 3 4 4 1 2 1 1 1 1 1 1 1 2 4 22 49 8 61 15 12 5 2 1 2 3 1 1 1 2 2 8 4 69 9 1 4 8 4 1 1 1 1 1 1 1 1 1 2 4 7 9 15 9 10 3 2 2 1 0 1 2 1 1 1 1 1 1 1 4 15 13 8 5 1 1 1 2 23 4 3 22 2 5 4 3 2 4 12 3 16 1 1 2 8 7 1 1 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 17 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 3 1 1 1 0 1 1 1 0 1 3 1 3 13 25 3 17 31 100 40 34 14 5 3 1 1 3 1 2 1 0 1 1 1 1 1 1 2 1 1 3 2 3 4 21 18 9 2 1 1 1 1 1 1 1 1 1 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 94 93 s 1H | 79 78 m 3H | 77 77 dd 1H J 22 84 | 77 76 dd 1H J 22 121 | 76 76 d 2H J 16 | 76 75 d 1H J 84 | 75 75 dd 1H J 8 17 | 70 69 t 1H J 20 | 32 32 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOCCCOCC=C | ir: 2 1 1 1 2 1 0 1 2 2 1 1 3 4 1 2 2 1 1 1 2 1 2 2 3 3 4 5 4 1 1 2 2 0 1 1 1 1 1 1 1 2 2 1 1 0 1 1 1 1 1 2 4 1 2 2 2 2 4 4 8 8 14 8 7 6 14 44 38 42 64 32 17 4 8 8 2 1 2 2 1 2 3 4 1 2 2 2 1 1 4 7 1 2 2 2 1 1 2 1 0 1 1 1 0 1 2 3 2 5 2 1 1 1 3 2 2 6 6 3 3 3 2 2 1 1 2 1 1 1 2 2 2 3 4 6 17 100 38 6 7 4 3 2 1 2 1 0 1 1 1 0 1 1 1 1 2 2 2 1 1 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 1 1 2 2 2 4 3 3 2 8 2 24 10 9 12 7 10 26 17 5 1 6 16 7 7 19 2 3 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 59 58 ddt 2H J 57 114 172 | 53 52 m 2H | 52 51 ddt 2H J 12 24 170 | 40 40 dt 4H J 14 57 | 35 34 t 4H J 68 | 19 18 p 2H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2CN(C)Cc3cc(OCC4CCNCC4)ccc32)cc1 | ir: 4 5 20 11 17 16 21 6 3 3 10 3 11 3 4 3 7 7 5 30 29 12 26 16 5 1 7 7 9 9 22 6 7 3 6 10 5 4 9 21 11 0 14 7 32 60 21 20 5 3 15 18 34 31 57 73 12 24 16 9 14 28 22 23 15 17 32 29 24 16 14 8 8 26 16 7 5 5 3 3 7 29 5 5 5 5 12 28 28 11 5 3 7 15 11 7 4 7 15 36 10 6 1 7 13 11 15 3 6 3 1 8 10 19 31 46 66 24 16 13 6 5 6 4 6 9 14 22 53 13 12 6 7 7 4 5 2 3 2 1 0 2 4 50 2 3 4 4 33 94 33 23 11 37 10 5 3 1 1 2 1 1 18 4 1 0 1 2 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 0 1 1 0 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 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 3 2 5 10 0 4 3 4 8 8 5 9 23 24 20 20 88 47 18 11 4 5 2 4 4 2 2 2 3 2 2 1 4 4 14 38 100 17 6 3 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1; 1HNMR: 71 71 td 3H J 7 83 | 69 68 m 2H | 68 68 dd 1H J 21 85 | 68 67 m 1H | 47 47 p 1H J 40 | 43 42 td 1H J 8 45 | 40 39 d 2H J 48 | 38 38 dd 1H J 9 132 | 38 38 s 2H | 37 37 dd 1H J 7 132 | 32 32 dd 1H J 46 117 | 30 29 dd 1H J 47 116 | 29 28 dddd 2H J 24 38 51 134 | 28 27 dddd 2H J 26 40 53 134 | 24 24 s 2H | 21 20 pt 1H J 48 65 | 18 17 dddd 2H J 25 52 66 135 | 15 14 dddd 2H J 25 52 64 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c2cnc(-c3ccccc3)nc2[nH]1 | ir: 5 5 9 11 23 15 15 7 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 5 5 7 8 4 4 5 20 4 5 6 6 14 22 100 9 7 7 6 6 4 4 5 5 4 4 4 4 4 5 6 11 5 5 5 4 4 4 4 4 4 4 4 4 5 5 7 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 8 4 5 4 4 8 5 4 4 4 4 4 4 4 5 4 5 5 4 4 12 8 7 5 4 5 11 28 7 4 3 4 5 4 4 4 4 4 4 7 6 8 5 5 8 20 4 4 5 35 6 5 5 4 5 5 5 6 28 0 17 3 56 8 6 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 5 8 14 10 6 5 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 9 51 20 10 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; 1HNMR: 86 86 s 1H | 83 83 dt 3H J 13 91 | 76 75 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](CO)NC(C)=O | ir: 1 1 3 1 2 4 2 4 6 6 6 5 6 10 4 5 4 4 2 3 3 6 4 2 4 3 2 2 2 7 6 5 4 5 10 9 6 2 2 2 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 2 8 4 6 2 1 1 2 1 1 2 2 1 1 1 1 0 1 1 1 1 1 2 2 2 5 6 9 15 20 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 4 3 5 7 5 7 7 2 1 2 1 1 6 5 2 1 1 1 0 0 1 2 0 2 5 6 28 25 17 31 11 6 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 2 3 2 3 5 4 2 1 1 4 8 100 72 26 4 3 2 0 1 2 1 1 1 1 1 1 3 2 6 10 3 16 20 11 3 3 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 76 75 d 1H J 90 | 43 42 dt 1H J 44 89 | 40 39 ddd 1H J 44 59 121 | 38 37 m 2H | 37 37 s 3H | 19 19 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2cc(Br)ccc2CC12Cc1cnncc1C2 | ir: 1 7 10 13 19 4 6 17 10 3 12 9 0 3 5 3 5 3 4 1 0 3 4 5 1 3 5 1 3 3 3 0 2 6 4 1 2 23 26 5 3 4 3 1 2 6 6 0 2 6 5 30 20 3 4 2 4 22 19 4 5 5 5 1 4 11 10 12 9 5 3 5 26 4 1 1 3 4 2 2 21 5 3 2 4 4 3 8 29 8 8 100 62 32 5 13 6 7 2 4 4 3 2 2 5 3 1 5 4 3 0 3 4 3 18 7 10 9 2 4 6 4 5 8 15 10 5 4 4 6 6 4 4 2 3 15 15 2 1 3 3 1 1 3 3 8 23 12 6 4 35 35 29 6 2 3 3 0 1 5 3 1 1 3 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 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 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 3 1 2 3 3 1 2 3 6 6 9 7 4 1 3 5 4 13 14 21 22 21 52 12 4 1 4 4 2 1 3 4 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 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 2 3; 1HNMR: 92 92 d 2H J 9 | 78 77 d 1H J 26 | 75 74 dd 1H J 25 80 | 72 71 dt 1H J 9 80 | 29 29 m 4H | 28 27 dd 2H J 7 159 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)n1nnc2cc3c(cc2c1=O)OC1CCCN1C3=O | ir: 2 1 1 1 1 1 3 4 3 1 1 1 1 2 2 5 1 2 14 9 7 4 6 4 2 1 1 1 1 1 1 2 1 1 1 1 2 1 4 3 2 54 100 8 3 2 2 4 32 31 3 1 3 2 3 3 4 3 2 3 2 2 2 3 3 4 7 3 4 8 10 4 4 7 5 3 2 2 1 1 1 1 1 1 1 2 1 3 3 2 5 5 5 3 1 1 1 2 6 5 1 1 2 3 2 3 37 7 6 12 2 7 7 4 4 4 3 3 2 2 2 1 2 2 4 2 2 1 1 2 2 1 13 12 22 5 2 1 8 5 2 5 2 1 1 2 6 1 1 2 1 0 0 30 78 8 3 0 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 2 2 2 2 1 2 3 2 13 5 3 36 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 84 84 s 1H | 80 80 s 1H | 60 59 t 1H J 32 | 39 38 m 1H | 37 37 m 1H | 29 28 s 5H | 23 23 dddd 1H J 33 53 67 124 | 21 20 m 2H | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 | ir: 11 8 3 8 12 5 1 6 10 6 1 5 9 4 2 5 12 4 5 12 8 5 9 11 11 3 2 7 9 2 2 7 8 2 3 8 8 9 82 59 53 51 34 30 29 100 17 21 17 5 9 11 8 17 15 20 10 7 8 11 5 4 7 8 5 2 5 7 6 6 5 8 5 6 14 11 9 2 6 6 2 2 6 6 4 7 7 8 12 13 22 8 33 8 7 6 7 5 7 5 1 3 7 6 2 4 9 12 2 4 8 4 0 4 8 5 1 5 9 5 4 13 18 24 3 15 27 11 8 8 8 6 5 6 10 16 29 22 15 22 26 8 12 25 11 19 43 15 21 8 41 19 51 12 11 5 3 7 8 3 5 7 5 1 3 7 4 0 3 7 4 0 3 7 3 0 4 7 3 1 4 6 3 1 4 6 3 1 4 6 2 1 5 6 2 2 5 5 2 2 5 5 2 2 5 5 1 2 5 5 1 2 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 7 3 0 4 6 3 1 4 6 3 1 4 6 3 1 4 6 3 2 5 5 3 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 6 4 2 3 6 5 2 4 7 6 3 5 7 6 4 8 9 9 2 12 25 18 12 9 13 5 2 4 7 4 2 5 6 5 6 6 8 5 7 9 11 18 13 16 36 54 79 90 28 15 11 10 9 3 4 7 6 2 3 6 5 2 3 7 4 2 3 6 4 1 3 6 4 1 3 6 3 1 4 6 3 1 4 6 3 1 4 5 3 1 4 5 3 2 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 5 4 1 3 6 3 1; 1HNMR: 77 76 s 1H | 73 73 d 1H J 79 | 73 72 m 6H | 68 67 d 1H J 73 | 55 54 m 1H | 47 46 m 1H | 32 31 m 1H | 29 29 s 5H | 29 28 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(C(N)=O)cn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc12 | ir: 1 1 1 2 4 2 2 2 5 3 5 7 2 2 7 3 6 1 4 2 1 29 11 5 2 1 1 1 2 1 1 2 2 2 7 2 3 2 1 2 7 14 9 5 1 1 1 1 1 1 1 2 10 2 1 17 5 2 1 2 1 2 1 2 3 5 3 4 6 19 2 3 12 1 3 2 6 1 1 5 1 1 3 3 1 6 1 1 0 1 1 1 1 1 2 3 1 2 5 6 1 1 1 2 1 1 1 1 1 1 3 1 1 1 1 6 2 4 2 5 5 2 1 5 4 4 6 3 1 5 13 9 14 7 1 5 5 1 2 1 1 2 1 3 14 5 3 2 16 1 3 2 1 2 1 1 6 7 31 12 1 0 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 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 1 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 2 1 1 2 1 1 4 7 9 19 12 1 2 2 1 0 1 1 1 1 1 2 9 7 17 2 3 12 5 6 2 33 5 2 1 1 1 1 3 11 100 16 1 1 1 1 1 1 1 0 1 0 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 s 1H | 78 77 m 2H | 76 76 m 2H | 75 74 m 6H | 71 71 s 2H | 41 40 s 2H | 28 27 s 2H | 23 22 dt 2H J 73 138 | 20 19 dt 2H J 73 137 | 18 17 pd 2H J 16 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNCCCN=C1c2ccccc2CSc2ccccc21 | ir: 11 3 3 6 6 14 5 7 5 5 5 4 5 3 6 3 4 5 11 4 5 7 4 3 3 2 2 2 2 1 2 5 3 2 2 5 10 10 7 13 19 42 85 25 38 15 7 7 11 9 6 2 2 2 3 5 7 4 5 4 2 2 3 7 5 2 6 3 5 8 8 6 4 8 12 13 11 10 5 2 2 1 4 3 5 2 2 6 13 11 7 2 2 2 2 2 3 2 3 2 3 1 0 8 11 11 22 15 3 12 9 5 45 27 6 9 6 12 22 7 8 19 6 7 16 36 22 9 2 9 6 3 5 8 11 8 35 38 4 5 4 8 4 3 2 3 6 8 15 3 17 7 2 2 3 2 2 4 6 3 2 3 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 1 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 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 1 1 1 1 2 3 2 3 3 4 2 2 3 4 3 11 9 1 40 80 31 17 5 5 2 2 2 3 2 2 2 3 1 1 6 7 22 32 29 100 25 16 5 3 3 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 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; 1HNMR: 76 75 m 2H | 75 74 m 4H | 74 73 m 2H | 44 43 d 2H J 7 | 38 38 t 2H J 68 | 29 28 m 1H | 28 27 m 4H | 19 18 tt 2H J 58 68 | 12 11 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C(=O)O)N1CCCC1 | ir: 2 1 1 1 1 2 1 2 3 6 11 16 15 8 26 25 4 2 6 5 48 44 100 17 7 10 6 3 3 1 1 2 2 1 1 2 4 2 1 2 2 1 1 2 2 1 1 4 3 1 1 2 1 2 4 3 2 1 2 2 1 3 3 4 3 1 1 2 3 3 3 2 1 2 4 3 7 51 47 33 19 16 6 2 3 2 3 6 8 9 5 2 4 8 3 2 1 1 2 1 1 3 10 4 2 4 5 4 3 9 13 8 4 2 2 2 1 3 7 4 2 2 3 1 0 7 7 4 1 3 5 2 1 1 1 1 1 1 1 1 1 2 1 2 5 11 23 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 2 2 10 10 1 1 2 1 1 1 2 1 0 1 4 33 67 9 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 33 32 q 1H J 73 | 32 31 m 2H | 29 28 m 2H | 19 18 m 4H | 13 12 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(C(=O)NCCN(C)C)c1)N2 | ir: 5 10 27 15 6 30 41 37 23 17 6 4 4 6 7 13 4 4 9 9 9 18 24 13 4 5 5 3 6 3 3 4 6 6 11 9 16 38 43 52 29 22 22 11 4 4 5 8 5 3 3 5 4 9 31 21 4 7 3 4 4 4 10 1 14 12 17 7 18 9 2 2 2 6 3 5 3 4 3 2 8 8 7 6 7 11 2 3 4 14 7 8 34 36 15 5 5 7 16 10 4 7 19 3 3 2 2 2 3 2 2 8 7 7 8 32 64 8 8 12 7 10 10 6 13 11 4 5 23 11 7 10 22 20 6 12 7 8 21 80 22 14 15 32 100 15 22 58 19 8 3 5 5 8 31 5 8 2 1 3 2 1 2 7 3 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 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 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 2 1 1 2 2 1 2 3 5 2 2 3 3 1 5 4 3 2 3 7 5 6 17 9 24 60 33 14 6 4 6 3 3 3 2 2 2 3 3 3 2 2 3 6 3 4 18 36 75 69 59 20 16 15 4 4 3 3 2 3 4 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 td 1H J 7 22 | 79 78 m 3H | 74 73 m 2H | 73 72 t 1H J 47 | 70 70 d 1H J 88 | 49 48 dqd 1H J 9 16 77 | 42 41 d 1H J 79 | 39 39 s 3H | 35 35 td 2H J 46 59 | 29 29 dd 1H J 9 147 | 28 27 dd 1H J 8 147 | 26 25 t 2H J 59 | 23 22 s 5H | 11 10 d 3H J 14 | 10 10 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)[C@](O)(Cc1ccccc1)[C@@](O)(Cc1ccccc1)C(=O)O | ir: 5 2 5 6 5 3 4 3 1 3 4 4 6 17 9 10 4 10 18 62 27 13 14 9 12 6 4 5 1 3 9 8 10 8 5 2 3 1 2 3 17 19 2 1 1 1 1 4 2 2 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 2 1 1 3 5 4 3 6 14 10 3 2 2 13 14 5 4 7 5 4 4 6 6 7 16 23 25 21 36 36 9 10 4 7 4 4 4 2 1 2 1 0 0 1 1 0 0 1 1 0 1 1 1 0 2 1 3 2 1 1 1 0 1 1 1 1 1 2 3 3 11 4 1 1 2 2 0 2 16 45 5 5 1 1 1 1 4 5 1 1 0 1 1 1 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 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 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 3 3 2 5 14 28 19 7 4 1 2 7 7 100 47 57 2 1 2 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 0 1 1 2 2 1 1 1 1 0 1 0 1 1 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; 1HNMR: 74 73 m 4H | 73 72 m 6H | 47 46 s 2H | 32 32 m 2H | 30 29 dt 2H J 9 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1noc2cc(COc3ccc(F)c(Cl)c3)c(Cl)cc12 | ir: 5 6 3 11 4 8 4 2 2 2 6 7 14 9 8 7 3 4 4 2 2 3 5 3 2 7 5 5 2 2 2 2 1 3 2 2 3 2 2 1 2 1 3 1 1 1 1 1 1 1 1 2 5 12 8 4 1 3 2 1 1 1 2 1 2 2 5 8 9 4 5 3 3 2 1 1 2 5 2 1 1 1 1 1 2 2 1 1 2 2 1 1 3 4 5 3 2 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 3 2 1 1 1 1 1 1 1 2 1 2 11 10 7 3 2 2 2 2 1 2 3 9 2 2 3 6 13 50 32 9 4 2 3 3 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 5 67 5 4 2 0 1 1 1 1 2 1 1 1 1 1 1 1 2 11 17 3 2 2 1 0 2 2 1 2 8 28 100 8 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 s 1H | 75 74 d 1H J 10 | 71 71 dd 1H J 86 101 | 70 70 dd 1H J 21 32 | 69 68 ddd 1H J 22 37 86 | 55 55 s 2H | 52 51 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2nc(Cl)c(Cl)nc2c([N+](=O)[O-])c1C | ir: 11 7 16 8 5 3 3 10 4 4 5 5 5 6 26 15 19 100 17 9 7 11 7 8 8 6 21 3 3 4 7 7 2 6 9 8 6 9 32 14 10 15 3 3 3 3 3 2 3 4 4 0 15 7 35 9 3 2 3 3 4 12 4 12 10 10 18 15 24 16 25 28 10 22 5 3 8 9 22 6 32 2 7 8 6 22 22 21 47 6 5 4 3 2 3 3 4 4 5 5 5 16 56 83 22 26 10 60 7 3 3 4 5 4 15 25 9 12 16 17 12 7 6 6 2 8 10 9 13 14 4 11 5 5 4 4 3 4 4 15 8 27 6 29 23 8 4 3 12 66 30 17 6 5 12 68 12 13 6 5 3 5 11 14 10 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 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 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 3 3 3 3 3 2 3 3 2 3 3 3 2 3 3 3 2 3 4 4 4 5 9 5 3 4 4 5 6 4 7 7 6 10 10 15 19 66 8 22 9 11 8 6 2 4 4 3 2 3 3 3 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 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 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; 1HNMR: 80 79 s 1H | 25 25 s 3H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1CC2CC(F)(F)C(C1)N2 | ir: 4 4 8 5 9 10 14 10 9 10 10 9 11 5 10 4 2 2 2 2 3 5 6 4 2 6 7 7 2 2 2 1 2 4 5 4 6 2 3 3 3 3 2 1 2 4 3 4 5 6 6 9 8 9 7 5 3 4 6 9 7 5 6 2 13 50 63 69 26 5 15 24 9 27 35 40 26 8 2 2 2 2 2 2 3 7 4 4 3 2 2 2 3 3 2 2 2 2 3 4 5 3 17 24 35 38 23 11 12 8 43 25 26 18 72 19 100 25 21 15 8 6 5 13 15 14 13 12 10 6 3 5 4 3 3 4 4 2 3 4 4 6 5 15 12 17 22 13 13 5 2 2 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 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 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 1 1 2 2 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 3 3 2 3 5 6 7 7 5 5 5 8 6 7 10 14 11 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 0 4 7 88 77 12 3 2 2 1 1 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 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 2 2 2 1 2 2 2 1 2 2; 1HNMR: 37 36 s 2H | 36 35 tdt 1H J 60 70 80 | 34 33 ttt 1H J 27 38 75 | 33 32 ddt 1H J 33 69 82 | 30 29 tt 1H J 62 93 | 24 22 m 3H | 20 19 dtd 1H J 37 125 163 | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1[nH]cnc1N | ir: 1 2 4 2 2 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 0 0 1 1 0 1 23 2 2 1 1 1 1 1 1 1 2 1 2 4 12 57 2 2 2 3 2 5 5 7 6 8 22 22 6 3 6 4 6 4 7 6 6 3 2 2 1 2 1 2 3 4 2 5 11 3 2 1 3 10 10 6 7 9 4 4 9 11 6 4 3 11 28 28 8 4 6 13 13 5 2 1 2 29 12 2 1 0 1 12 9 2 3 10 5 5 8 22 15 30 5 4 2 4 6 2 1 2 1 1 2 2 10 8 5 2 2 2 1 1 4 18 36 12 36 2 1 1 1 0 1 1 1 0 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 1 1 1 2 3 4 1 1 2 1 1 2 6 2 1 2 4 3 30 21 5 1 3 4 100 23 1 2 4 2 2 6 11 9 35 48 3 5 23 3 3 2 2 3 3 2 1 1 1 1 0 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: 80 80 d 1H J 64 | 69 69 s 2H | 43 42 q 2H J 64 | 14 13 t 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Nc2ccc(Cl)cc2C(O)(c2ccc(F)cc2)N1CC(F)(F)F | ir: 40 16 14 16 15 16 13 25 15 39 14 13 14 14 14 23 13 15 13 13 13 13 13 29 14 13 13 13 13 16 13 13 13 15 15 13 13 15 18 14 13 13 18 15 52 25 19 16 14 0 25 9 13 18 100 21 15 27 15 13 14 14 13 13 14 37 13 13 22 19 13 13 19 18 12 12 14 17 17 30 14 15 46 56 17 16 15 28 14 13 19 27 20 20 12 50 17 13 16 63 16 19 24 15 59 38 16 15 21 13 12 13 14 15 30 13 13 17 13 15 14 13 13 13 16 13 13 43 14 13 13 14 12 29 21 17 15 18 13 13 13 13 14 19 14 13 13 25 16 17 13 15 15 14 13 20 97 15 14 13 17 16 18 26 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 12 13 13 13 12 13 13 13 13 13 13 13 12 13 13 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 13 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 12 12 13 13 12 13 13 13 12 13 13 13 13 13 13 13 13 13 13 13 14 14 13 13 13 13 13 15 16 14 20 24 86 19 16 15 12 15 15 13 27 16 14 13 12 13 13 13 12 14 14 13 13 14 16 22 30 38 20 15 13 13 13 12 13 13 13 12 12 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13; 1HNMR: 91 91 s 1H | 74 73 m 4H | 73 72 dd 1H J 22 79 | 72 71 m 2H | 51 50 s 1H | 45 42 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(N2CCN(CCCc3[nH]nc4c3CCC4)CC2)cc1 | ir: 2 1 1 12 29 7 2 3 1 2 2 2 2 1 3 1 1 1 1 1 1 0 1 1 1 2 1 1 5 5 8 6 1 2 1 1 1 1 2 2 1 24 5 9 7 2 2 6 13 8 57 8 1 2 1 3 5 8 2 1 1 2 5 5 2 3 1 5 7 11 10 11 2 1 1 1 1 1 2 1 1 5 18 100 9 4 1 1 1 1 0 1 4 10 13 3 3 5 5 9 3 9 36 8 3 9 28 8 5 2 5 5 2 2 3 2 2 2 6 3 2 2 0 1 1 1 2 2 3 5 7 1 1 3 1 7 3 2 1 1 2 3 3 22 25 13 8 4 11 1 2 2 13 3 4 2 1 1 1 0 1 5 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 0 0 0 0 0 0 1 1 1 3 3 3 2 1 1 1 2 3 16 11 13 7 35 16 14 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 2 2 20 26 6 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 87 86 s 1H | 73 72 m 2H | 69 69 m 2H | 69 68 tt 1H J 13 77 | 33 32 m 4H | 28 26 m 13H | 24 23 m 2H | 20 19 tt 2H J 62 98 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1CCCC2n1cncc1C(=O)OC(C)C | ir: 1 1 1 1 0 3 2 2 2 1 1 3 2 2 0 0 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 2 1 1 1 6 4 4 21 4 0 1 1 0 3 13 11 4 10 5 2 1 4 4 2 10 29 3 4 3 2 3 24 1 1 1 1 6 1 1 1 1 1 4 3 3 2 6 4 3 1 4 9 4 0 2 1 1 1 3 3 20 4 2 2 6 2 1 7 11 2 1 4 4 2 2 4 4 11 13 14 10 6 5 4 4 2 16 12 13 10 2 0 1 3 4 8 6 8 8 5 2 1 1 12 3 1 2 4 3 12 4 1 1 5 6 1 1 1 0 0 0 0 0 0 0 1 7 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 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 1 1 1 0 1 2 3 3 3 2 3 5 4 7 6 4 6 4 10 11 11 44 11 3 65 12 70 100 4 2 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 d 1H J 16 | 79 78 d 1H J 17 | 72 72 dd 1H J 72 80 | 71 71 dt 1H J 9 72 | 68 67 dd 1H J 13 79 | 52 51 m 2H | 39 38 s 2H | 30 29 m 2H | 23 22 ddt 1H J 44 73 126 | 21 19 m 2H | 19 18 m 1H | 13 13 d 6H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Br)cc1C(O)c1ccc(-c2ccccn2)s1 | ir: 4 6 5 31 10 6 5 9 7 6 7 5 5 5 6 4 8 9 4 4 4 4 4 5 7 19 7 10 16 7 5 5 6 10 8 9 17 20 44 16 13 9 7 6 12 4 6 12 5 3 4 5 7 81 59 5 12 44 19 48 9 6 5 7 16 5 13 13 18 27 6 5 5 6 19 7 7 8 6 25 16 15 20 12 5 22 52 50 35 26 30 14 11 8 4 4 5 12 5 3 4 3 4 5 10 4 4 5 4 5 7 6 7 7 7 7 4 12 5 8 10 5 4 4 2 4 6 5 3 5 6 3 0 11 35 19 25 26 5 5 4 5 18 13 5 4 4 6 63 9 4 7 6 18 7 5 78 11 3 8 6 2 3 5 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 3 4 4 4 4 4 4 4 5 4 5 4 4 3 5 5 5 6 7 14 18 19 43 100 49 18 10 6 6 12 18 80 10 8 6 5 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 3 5 4 4 4 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 3 3; 1HNMR: 86 85 dd 1H J 17 41 | 79 78 dd 1H J 14 71 | 78 77 td 1H J 17 71 | 76 75 d 1H J 73 | 75 75 dd 1H J 7 22 | 73 73 dd 1H J 21 78 | 73 73 dd 1H J 7 73 | 72 72 m 2H | 59 59 dd 1H J 8 45 | 37 37 d 1H J 48 | 24 23 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-c2nc3ncc(-c4ccccc4)cc3[nH]2)c1 | ir: 0 1 2 1 0 2 3 2 1 2 3 2 2 6 10 4 6 8 12 5 5 8 6 4 9 10 25 17 17 9 8 27 18 7 4 3 2 4 4 10 21 88 100 16 7 3 8 32 31 5 4 2 3 7 3 3 5 14 2 1 1 2 3 6 8 15 14 12 11 9 2 4 4 8 2 1 3 4 7 7 3 3 2 4 5 3 1 1 2 4 5 3 4 11 4 2 3 2 1 1 5 10 1 1 2 3 1 3 14 9 4 3 3 3 1 3 6 3 4 4 3 2 2 4 3 3 6 3 3 1 1 3 6 12 17 46 73 8 3 6 13 10 21 33 41 37 18 10 13 91 7 5 5 10 34 10 3 4 7 2 2 2 3 4 3 1 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 0 2 2 1 0 2 4 3 2 6 10 24 85 69 29 10 5 6 6 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 6 5 4 11 54 53 12 7 4 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 1 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 0 1 2; 1HNMR: 88 88 d 1H J 18 | 82 82 d 1H J 18 | 78 78 ddd 1H J 13 22 84 | 76 75 m 2H | 75 74 m 2H | 74 73 m 3H | 69 69 ddd 1H J 11 22 79 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1 | ir: 2 3 7 9 4 6 6 6 10 10 12 9 6 7 9 12 10 5 7 10 2 3 3 1 1 4 6 2 3 3 8 6 1 4 4 1 1 3 3 1 3 5 4 2 3 6 6 8 34 21 4 6 6 10 24 28 11 16 34 35 13 13 4 3 7 9 10 7 9 11 22 55 22 6 12 8 18 13 2 18 9 6 7 30 16 4 5 4 11 26 5 4 11 34 13 3 5 5 7 9 8 10 5 5 7 13 8 9 5 2 2 2 5 3 2 3 5 2 4 11 8 7 4 19 29 12 11 6 11 8 9 9 15 47 21 13 9 19 8 6 10 5 2 6 4 1 2 6 4 2 1 3 3 4 1 3 2 0 1 3 4 2 1 2 2 0 1 3 1 0 1 3 2 0 1 3 1 0 1 3 1 0 2 3 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 0 1 2 2 0 1 2 2 0 1 3 1 0 1 3 1 0 1 3 1 0 1 3 1 0 2 2 1 1 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 1 1 3 2 1 3 6 5 4 4 5 5 3 4 3 6 0 12 4 20 16 11 6 4 1 3 3 2 1 3 4 4 7 6 17 34 17 7 13 8 9 21 100 98 5 6 6 4 2 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2; 1HNMR: 78 77 m 2H | 75 74 dt 2H J 10 91 | 54 54 t 2H J 63 | 41 40 tt 2H J 8 62 | 37 37 ddd 2H J 38 65 110 | 35 35 ddd 2H J 38 65 110 | 31 30 p 1H J 76 | 29 28 m 3H | 27 26 ddd 2H J 63 91 112 | 22 21 dddd 2H J 64 77 91 132 | 19 18 m 4H | 17 16 dtd 2H J 38 63 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2ccc(Cl)c(C)c2)nc(-c2cccc(-c3ccc(N)nc3)c2)n1 | ir: 3 2 0 1 3 2 2 2 3 3 2 2 0 1 4 2 4 2 1 2 3 3 1 1 3 1 1 2 1 5 3 1 2 2 3 4 8 100 1 3 2 0 1 2 1 0 2 6 3 1 1 3 7 9 7 4 1 1 1 1 1 4 3 3 2 7 2 6 1 3 9 2 1 3 4 2 5 2 1 1 1 1 1 1 1 0 1 1 0 1 2 1 1 1 3 2 2 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 14 3 3 4 5 4 11 2 24 9 7 12 8 15 14 6 4 4 2 6 16 4 0 9 1 2 4 4 1 1 0 0 1 1 0 1 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 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 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 2 3 2 11 16 18 6 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 3 26 3 0 0 1 1 0 0 1 2 1 2 48 3 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; 1HNMR: 84 83 t 1H J 22 | 83 83 d 1H J 18 | 81 80 ddd 1H J 12 22 95 | 79 79 dd 1H J 19 80 | 77 76 dd 1H J 77 95 | 76 76 m 1H | 75 75 m 2H | 75 74 s 1H | 74 74 d 1H J 89 | 67 67 d 1H J 80 | 52 52 s 2H | 25 25 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. |
CCn1cc(C=O)c2c(OS(=O)(=O)C(C)C)cc(Cc3cnc(N)nc3N)cc21 | ir: 14 7 4 4 10 9 12 5 3 4 5 6 4 6 6 4 4 4 11 3 3 5 3 7 4 6 2 3 3 5 6 5 5 9 5 20 11 7 5 17 22 14 12 33 23 32 18 19 21 4 3 5 6 3 3 4 4 3 2 2 2 5 12 5 3 2 5 4 5 6 6 23 25 12 3 4 3 4 2 1 2 1 2 3 2 2 18 2 1 1 2 2 4 3 11 4 3 5 2 1 1 3 4 7 9 3 1 4 3 12 1 1 1 1 3 2 4 5 4 3 4 2 1 5 1 1 1 2 5 2 3 2 2 2 2 1 2 2 2 3 6 6 15 37 28 49 18 20 7 25 75 11 27 4 6 4 6 12 20 0 1 5 1 1 1 1 1 0 1 1 1 0 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 1 3 1 1 1 1 0 1 1 2 4 8 2 2 4 6 0 4 11 4 1 5 3 1 1 1 1 1 1 1 3 1 1 3 4 3 38 37 4 8 3 2 1 1 3 2 2 6 60 100 17 3 2 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 t 1H J 9 | 72 72 dt 1H J 9 20 | 72 71 q 1H J 7 | 69 68 dt 1H J 9 20 | 59 59 s 2H | 58 58 s 2H | 41 40 qd 2H J 8 51 | 37 37 q 2H J 9 | 35 34 p 1H J 88 | 14 14 d 6H J 89 | 14 13 t 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)NC(=O)CN1C(=O)CN1CC(O)CC1=O | ir: 3 6 5 7 6 9 5 7 4 2 1 2 2 5 3 6 3 9 10 7 8 8 23 33 27 36 12 2 2 4 3 12 11 3 2 1 1 1 1 1 2 11 10 3 2 4 6 8 5 2 2 8 2 3 2 3 14 9 3 4 2 4 4 13 3 3 2 5 4 1 2 1 2 0 4 3 1 3 2 2 4 4 5 6 6 17 25 20 8 11 8 3 10 21 9 5 5 4 6 4 6 2 1 2 2 2 2 2 5 5 5 3 1 15 13 14 12 4 15 23 11 7 4 24 22 26 22 17 16 7 8 6 28 9 22 14 2 1 0 1 1 1 2 1 1 3 4 6 100 30 3 4 16 44 68 21 6 1 1 1 1 1 1 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 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 0 1 1 1 0 2 1 3 6 2 2 6 13 6 2 4 2 2 4 3 4 46 11 3 3 3 2 1 3 2 1 49 62 4 6 2 0 2 4 3 1 1 3 1 2 7 11 21 50 37 26 10 2 2 2 2 1 2 1 1 1 1 1 0 1 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 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; 1HNMR: 70 70 s 1H | 42 41 d 1H J 132 | 41 41 m 5H | 38 38 d 1H J 49 | 38 37 dd 1H J 36 117 | 35 35 dd 1H J 36 118 | 26 26 dd 1H J 52 152 | 24 23 dd 1H J 49 152 | 15 15 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(CN(CCc2ccc(F)c(Cl)c2)C(=O)c2cc(Cl)cc3cc[nH]c23)cc1 | ir: 2 7 8 15 11 6 6 7 2 4 8 6 0 9 7 13 7 16 11 9 12 11 16 7 21 57 37 18 12 5 3 5 3 6 6 7 5 10 9 11 13 10 58 12 7 9 8 4 4 14 6 7 5 19 67 36 20 22 9 10 6 11 7 16 21 14 45 43 10 21 15 5 3 3 3 2 3 2 2 3 4 3 8 23 9 11 4 8 4 8 5 12 24 7 5 10 21 11 41 29 100 13 2 5 4 2 1 3 9 4 0 8 12 9 1 5 5 4 6 54 10 8 9 16 14 18 11 4 11 13 15 6 21 9 7 5 4 6 4 17 12 5 44 29 13 16 42 52 67 42 19 13 12 28 76 8 8 3 10 4 3 2 5 4 2 1 1 2 1 1 1 2 2 0 1 2 2 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 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 2 1 0 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 2 3 6 8 4 5 5 5 2 5 8 7 9 20 31 37 66 63 77 39 37 32 7 4 5 5 2 2 2 2 2 2 1 2 2 4 1 2 4 4 4 26 54 35 9 7 20 12 2 2 2 2 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 d 1H J 22 | 77 76 t 1H J 22 | 73 73 m 2H | 73 72 dd 1H J 36 68 | 72 71 m 3H | 71 70 dddt 1H J 9 20 38 75 | 70 70 dd 1H J 81 100 | 66 66 dd 1H J 22 37 | 44 43 t 2H J 9 | 38 37 t 2H J 58 | 30 29 tt 2H J 9 57 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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