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CCOC(=O)C=Cc1ccc(SCC(=O)OC(C)(C)C)cc1 | ir: 15 8 2 8 10 16 11 10 17 14 10 4 4 3 6 3 2 1 1 1 1 1 1 3 1 5 16 7 2 2 0 0 1 1 1 4 6 2 2 3 3 0 0 1 1 2 1 1 1 1 3 10 19 33 20 9 5 2 2 2 1 2 9 5 7 7 10 1 4 31 2 1 2 5 8 2 2 3 6 12 28 8 11 3 2 3 6 2 0 0 1 4 16 9 10 16 2 3 5 15 5 1 2 2 6 2 1 14 5 3 4 2 5 11 17 11 4 8 7 15 11 11 41 32 7 8 2 8 5 15 12 13 10 9 4 4 3 1 5 2 3 3 6 10 64 49 74 9 1 5 1 1 5 5 1 0 1 1 2 1 1 1 1 0 0 1 3 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 2 2 3 6 4 5 4 3 3 4 4 2 4 3 8 26 25 23 57 100 25 17 5 4 1 2 1 1 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 dd 1H J 10 160 | 75 75 m 2H | 74 73 m 2H | 64 63 d 1H J 159 | 42 41 q 2H J 61 | 37 36 s 2H | 14 14 s 8H | 13 12 t 3H J 61 | 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(Nc2cncc(Cl)n2)CC1 | ir: 2 6 11 5 13 7 9 7 12 6 10 26 14 11 4 4 6 5 13 27 25 21 18 26 23 8 9 7 4 2 4 7 5 7 6 3 17 11 6 3 1 2 1 1 1 1 1 1 1 1 1 2 1 2 6 1 6 8 3 1 2 3 3 6 8 2 7 7 2 1 2 1 2 2 2 9 5 19 4 8 57 12 3 3 1 2 1 1 1 2 1 2 1 3 2 2 2 4 18 3 2 4 3 4 3 4 6 11 2 8 3 7 10 12 3 6 13 12 12 9 20 14 16 16 23 11 43 31 27 8 12 23 14 9 3 5 5 4 2 2 2 1 3 6 6 64 59 26 7 7 13 74 5 2 1 2 1 2 3 3 1 0 2 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 1 0 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 3 1 2 4 2 2 2 2 2 4 4 3 4 10 22 11 3 3 1 1 1 1 1 0 1 1 1 1 1 1 1 0 2 2 1 1 2 3 2 7 12 15 25 100 50 11 10 5 1 2 3 2 2 2 1 1 0 0 1 1 0 0 1 1 0 1 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 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 80 79 d 1H J 17 | 79 79 d 1H J 16 | 61 60 d 1H J 82 | 41 40 dp 1H J 49 82 | 37 36 ddd 2H J 59 86 130 | 34 33 ddd 2H J 58 85 128 | 21 20 dddd 2H J 48 59 86 132 | 19 18 dddd 2H J 48 59 86 130 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Nc1ncc(Br)cc1N | ir: 1 6 5 19 17 4 6 1 2 1 6 4 3 1 2 3 5 2 6 6 10 4 2 6 5 2 2 4 11 1 3 3 3 7 3 2 4 5 11 2 9 15 5 2 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 3 2 2 1 1 1 2 5 4 2 1 1 1 1 1 3 1 2 7 3 1 1 1 1 1 1 1 1 1 1 2 2 5 6 1 1 1 1 1 1 1 1 4 2 1 1 1 1 1 1 1 4 6 7 2 1 1 1 2 8 7 2 2 3 1 0 1 1 2 1 3 2 1 1 1 1 1 0 1 2 2 3 10 11 21 1 2 5 0 65 0 1 9 17 1 1 1 16 4 1 1 6 6 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 4 8 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 2 3 79 1 1 2 3 1 4 27 25 3 2 4 100 6 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 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 0 1 1 0 1 1 1 0 1 1; 1HNMR: 80 80 d 1H J 16 | 73 73 d 1H J 18 | 62 61 d 1H J 73 | 46 45 s 2H | 44 43 ddt 1H J 60 73 119 | 13 12 d 6H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN2CCCC(N3CCc4cncc5cccc3c45)C2)cc1 | ir: 0 4 2 2 2 2 2 1 2 1 3 2 2 3 10 2 2 3 4 0 1 4 2 3 3 2 4 4 4 4 2 3 1 1 1 1 2 1 1 1 0 3 5 10 6 100 4 4 7 9 4 5 2 3 7 14 7 7 4 3 8 1 6 8 6 5 2 1 7 12 1 0 4 4 7 3 2 7 2 5 22 23 4 4 12 6 5 12 7 4 2 2 3 2 7 3 12 6 2 4 8 4 2 3 3 2 1 1 3 4 0 3 17 3 1 2 3 1 3 3 7 2 10 3 4 3 2 6 2 5 3 3 4 5 2 1 1 1 1 5 3 1 1 1 3 1 5 7 24 14 6 5 2 2 1 1 3 10 2 1 1 1 3 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 1 0 1 0 1 1 2 1 2 2 1 1 1 1 3 6 10 12 25 43 23 9 4 0 2 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 t 1H J 18 | 82 82 dt 1H J 8 17 | 76 76 ddd 1H J 12 19 88 | 74 73 m 1H | 72 72 dt 2H J 9 86 | 69 68 m 3H | 38 38 s 2H | 37 36 ddd 1H J 41 66 123 | 36 36 dt 1H J 9 128 | 36 35 m 2H | 33 32 tt 1H J 46 63 | 31 29 m 3H | 28 27 m 2H | 27 26 ddd 1H J 35 62 121 | 20 19 ddt 1H J 61 86 122 | 18 17 m 1H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)N(CC(=O)O)C(=O)C(NC(=O)c1ccccc1)SC(=O)c1ccccc1 | ir: 1 0 1 1 1 1 1 1 1 2 3 7 8 2 4 2 3 2 3 3 6 9 39 8 3 2 6 1 3 4 5 2 2 2 4 1 12 18 60 9 8 9 2 3 3 2 5 6 3 3 3 1 1 2 2 4 2 1 1 1 1 4 2 1 1 2 3 3 1 4 1 1 1 0 1 1 1 2 12 23 5 1 3 2 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 3 7 2 3 6 2 1 1 1 2 1 1 1 1 2 2 1 2 5 3 1 1 3 3 3 4 7 6 3 3 2 1 2 5 23 10 6 19 37 3 21 23 8 2 2 1 0 1 1 1 1 0 1 0 0 0 3 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 2 3 2 4 5 4 8 21 11 4 3 2 1 0 2 4 13 100 10 2 1 1 1 2 1 2 1 1 1 1 2 9 7 6 4 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 94 93 d 1H J 75 | 79 79 m 2H | 78 78 m 2H | 77 76 m 1H | 76 75 m 3H | 75 74 m 2H | 60 59 d 1H J 75 | 40 39 m 2H | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H]1OC(O)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C | ir: 2 5 3 2 2 3 3 4 20 18 18 13 5 6 20 5 10 5 13 2 14 8 4 1 0 1 1 1 1 3 2 2 8 1 1 0 1 1 1 1 4 2 1 1 1 3 1 0 2 4 2 1 1 1 1 1 1 1 1 3 4 2 4 2 1 1 3 3 2 3 3 1 3 2 4 9 4 3 4 15 12 4 8 5 6 18 5 3 3 3 9 6 16 24 23 13 26 17 5 4 3 2 0 1 4 5 5 6 4 4 5 2 2 3 2 3 5 7 7 13 17 15 10 5 3 3 4 2 5 8 12 5 2 2 1 1 0 1 1 1 1 2 4 8 100 15 2 2 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 2 2 2 1 1 1 1 1 4 4 5 5 5 10 7 14 8 4 1 2 6 8 6 78 11 20 16 4 1 2 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 54 54 m 1H | 54 53 m 1H | 53 52 td 1H J 26 97 | 51 51 m 2H | 44 44 dd 1H J 27 89 | 37 37 s 2H | 26 25 m 3H | 12 11 dq 18H J 37 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1N)CCN2C(=O)CN(C)C | ir: 9 8 20 7 45 27 10 13 20 13 17 13 3 6 9 6 3 5 3 3 15 4 2 3 3 2 8 5 2 3 3 2 2 4 7 26 15 3 7 11 6 5 5 10 11 3 3 6 6 5 10 8 4 2 2 2 5 1 3 2 3 2 9 8 5 7 9 8 9 14 5 2 2 2 2 4 4 5 12 3 2 5 10 4 6 13 8 3 4 2 2 14 23 12 14 4 2 3 5 4 6 2 2 1 5 7 2 2 1 2 1 1 6 4 4 3 1 2 4 3 4 3 3 5 3 2 2 3 5 2 2 2 2 1 1 2 2 4 2 4 2 3 3 1 2 1 5 17 5 1 10 40 5 7 19 17 18 100 46 3 2 5 3 0 1 3 1 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 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 5 4 3 2 2 1 2 4 2 7 4 4 47 19 1 3 1 2 1 1 2 1 1 1 1 1 1 1 2 2 11 43 6 1 1 1 1 1 1 2 2 5 19 100 9 2 2 1 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 69 69 s 1H | 68 67 t 1H J 9 | 43 42 s 2H | 42 41 m 2H | 39 39 s 3H | 34 34 s 2H | 31 31 td 2H J 7 42 | 25 25 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cn(C)c2cc(Br)ccc12 | ir: 14 15 2 1 0 1 2 1 0 1 1 1 2 2 2 1 0 3 2 1 2 4 1 1 0 1 1 1 0 1 1 0 0 2 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 4 2 1 13 47 67 10 2 4 3 0 5 12 10 39 57 40 25 14 2 3 4 7 12 4 1 1 39 2 1 1 2 2 1 4 33 2 2 1 1 6 3 1 1 1 1 1 1 2 3 41 4 5 12 4 1 2 17 21 2 3 3 1 1 1 1 1 7 7 7 2 3 2 2 3 7 6 2 2 5 11 1 1 1 1 1 1 1 1 1 1 1 1 1 3 11 22 4 1 1 1 2 9 13 6 12 8 2 1 1 4 2 6 5 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 1 2 2 3 4 5 5 5 10 10 23 78 100 37 52 63 25 8 3 4 3 4 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 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 0 1 1 1 1 1 1; 1HNMR: 77 76 d 1H J 79 | 75 75 d 1H J 20 | 74 74 dd 1H J 21 78 | 70 70 d 1H J 9 | 37 37 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. |
O=C(O)c1cnc(-c2cccnc2)nc1Oc1ccc(NC(=O)C2CC2)cc1 | ir: 7 3 4 18 8 4 3 4 7 5 7 11 7 9 9 10 10 29 23 45 87 31 19 20 14 16 11 16 11 8 5 15 11 13 16 16 22 22 68 51 32 28 32 22 11 1 7 15 12 5 5 6 5 4 9 39 38 35 6 10 4 1 5 9 6 1 4 6 5 13 6 5 6 6 12 11 31 55 48 22 19 27 20 16 7 9 13 12 7 5 14 12 4 7 9 11 2 4 7 8 2 5 8 19 28 9 5 5 1 4 7 4 4 8 11 9 2 4 6 4 2 4 7 5 3 8 24 8 6 7 23 42 4 5 5 4 4 9 29 16 23 9 10 16 25 57 21 7 15 19 43 53 65 40 47 11 10 14 68 11 42 49 10 9 5 6 4 1 3 6 3 0 3 6 3 1 4 6 3 1 4 5 3 1 4 5 2 1 4 5 2 1 4 5 2 2 4 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 5 3 1 3 6 3 1 3 6 4 1 4 5 3 2 4 5 3 1 4 5 2 2 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 1 3 7 5 7 8 7 7 13 32 100 25 13 14 11 6 2 6 11 30 83 10 5 3 3 5 5 3 2 4 6 5 8 32 32 14 6 5 5 2 3 5 5 2 4 6 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 5 4 2 3 5 3 2 3 5 3 2 3 5 3 1; 1HNMR: 96 95 m 2H | 88 87 s 1H | 87 87 dd 1H J 18 48 | 86 85 dt 1H J 18 93 | 76 75 m 2H | 73 72 m 3H | 24 23 p 1H J 55 | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(c2ccc(C3=CCN(C(C)(C)C)CC3)cn2)c2ccccc21 | ir: 3 16 5 35 12 11 8 17 24 31 10 18 8 10 24 29 6 14 7 9 19 3 2 2 4 2 1 3 8 3 2 4 3 3 4 4 31 24 19 2 3 21 83 64 15 7 4 3 12 4 4 8 9 30 45 29 9 3 5 7 7 4 7 12 3 2 9 11 7 18 12 11 8 15 16 11 16 36 13 5 8 11 12 2 6 17 37 6 3 5 11 4 4 5 7 8 11 6 6 5 5 12 18 13 23 8 13 30 7 9 13 18 24 10 4 9 5 4 25 16 20 22 17 9 12 11 5 21 21 37 22 48 13 19 7 13 9 11 11 66 45 13 4 10 10 8 80 34 14 35 34 20 40 100 13 19 15 2 2 3 2 3 9 23 3 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 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 3 4 2 4 2 4 1 4 4 4 5 5 6 8 36 52 68 42 76 73 62 7 13 2 2 3 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; 1HNMR: 82 82 d 1H J 19 | 75 74 dd 1H J 20 75 | 73 71 m 5H | 68 67 d 1H J 74 | 62 62 tt 1H J 9 33 | 43 42 m 5H | 34 33 dt 2H J 10 33 | 29 28 dd 2H J 42 55 | 28 28 tq 2H J 10 41 | 14 14 s 8H | 11 11 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCSCc1ccsn1 | ir: 2 1 1 2 2 2 2 4 6 5 0 2 2 2 1 3 1 0 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 2 5 6 12 18 6 3 5 7 13 21 8 9 6 3 2 6 10 25 53 16 1 18 9 25 24 12 6 8 4 9 5 33 21 5 14 6 24 36 39 19 5 5 5 4 4 12 12 6 4 3 4 3 4 7 12 11 3 3 2 2 1 0 1 1 1 0 2 1 1 0 1 1 2 2 10 4 2 4 4 2 4 4 3 8 5 4 7 8 11 10 7 13 7 5 10 22 100 78 43 38 20 27 8 23 7 3 2 3 1 1 2 2 2 1 4 40 11 2 3 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 3 5 1 2 2 3 2 4 6 15 10 6 2 1 8 15 38 10 1 5 4 3 2 5 8 10 10 21 49 46 17 25 5 12 17 48 37 19 2 5 3 2 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 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 87 87 d 1H J 35 | 70 70 dt 1H J 9 34 | 37 37 d 2H J 10 | 32 31 tt 2H J 37 63 | 28 28 t 2H J 37 | 18 17 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(-c2cncc(CCc3ccc(F)cc3)n2)sc1C(=O)NCc1ccccc1 | ir: 3 3 7 4 5 3 15 7 4 4 14 5 2 3 3 5 5 2 1 1 1 1 1 1 1 1 2 2 2 4 9 3 1 2 4 2 2 2 2 5 15 3 5 2 3 7 4 3 1 1 3 3 2 2 6 23 7 12 2 2 3 3 2 1 3 5 4 2 4 4 1 1 2 2 1 3 2 4 2 2 4 8 9 5 2 5 7 2 4 10 13 6 1 1 1 3 11 10 4 2 2 2 1 1 2 2 13 3 2 2 1 1 2 2 4 3 2 3 7 5 6 7 5 7 3 2 4 2 1 1 2 2 1 10 1 36 2 2 3 5 24 41 8 4 7 20 12 11 5 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 4 1 1 0 1 1 1 5 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 2 1 2 3 5 7 4 2 3 2 4 2 5 18 19 5 21 100 9 26 2 1 2 3 1 0 2 2 1 0 1 1 1 1 1 1 1 1 2 3 3 11 20 5 4 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 91 91 d 1H J 16 | 83 83 dt 1H J 8 16 | 82 82 t 1H J 51 | 74 72 m 5H | 72 71 ddt 2H J 9 35 81 | 71 70 m 2H | 45 45 m 2H | 31 30 tt 2H J 9 78 | 30 29 dddd 2H J 10 20 77 84 | 27 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@H](Cc1ccc(OCCCOc2ccc(C(O)c3ccc(F)cc3)cc2)cc1)OC | ir: 4 5 5 7 2 6 3 2 5 7 4 5 5 4 3 5 2 4 5 3 4 3 15 4 1 1 1 1 2 1 2 2 2 4 2 6 1 4 6 4 1 2 1 1 1 3 2 3 2 0 9 4 6 17 29 26 19 11 3 5 2 3 1 2 3 2 3 3 3 19 6 4 3 3 7 5 2 4 1 3 10 6 6 9 24 38 8 13 8 4 2 1 3 5 3 3 4 3 3 2 5 11 8 1 0 1 2 4 1 4 2 4 1 6 6 3 5 5 9 5 6 3 2 4 4 8 3 7 9 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 8 12 35 42 28 6 3 5 3 2 1 1 1 1 1 0 3 3 0 1 1 1 1 1 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 1 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 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 2 1 2 2 2 3 2 6 5 9 4 4 4 5 5 7 7 9 5 62 100 37 14 8 4 2 4 10 93 45 6 3 2 3 2 2 1 2 1 1 1 1 2 1 3 2 3 2 2 4 2 1 2 1 1 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 2H | 72 72 m 2H | 72 71 m 4H | 69 69 m 2H | 69 68 m 2H | 55 55 m 1H | 42 41 m 5H | 42 41 m 2H | 34 34 d 3H J 15 | 32 31 ddt 1H J 10 75 141 | 29 28 ddt 1H J 9 73 141 | 23 22 m 3H | 11 10 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSCC(O)CSC(=S)Nc1ccccn1 | ir: 1 3 2 7 6 4 5 3 2 2 2 3 3 2 1 1 1 2 1 2 15 2 2 2 2 3 3 4 7 5 4 4 3 20 16 6 4 4 14 11 8 6 2 2 2 2 2 1 1 2 2 3 6 19 40 20 4 2 2 1 1 1 1 1 2 2 1 1 2 12 5 2 2 2 1 1 1 2 2 4 8 11 14 6 3 14 27 8 8 9 7 16 11 2 1 1 2 1 2 2 2 3 11 5 3 3 1 2 12 9 2 3 4 2 5 4 3 4 2 3 2 3 3 2 2 1 2 3 2 2 4 3 2 2 1 2 14 5 1 2 2 0 0 3 4 2 100 6 8 27 10 1 1 8 6 1 1 9 21 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 3 3 3 3 3 2 2 2 2 3 17 11 7 7 11 15 17 10 2 3 5 77 94 7 3 2 2 2 3 2 2 2 2 2 2 3 2 3 16 15 5 3 1 1 1 1 2 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; 1HNMR: 82 81 dd 1H J 17 43 | 77 77 td 1H J 17 74 | 75 75 dd 1H J 14 77 | 65 65 ddd 1H J 14 44 71 | 42 41 h 1H J 52 | 34 33 m 2H | 31 31 dd 1H J 53 145 | 29 28 dd 1H J 52 135 | 27 26 dd 1H J 51 136 | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(CNC(=O)CCl)cc1O | ir: 1 3 1 1 1 1 1 5 1 1 0 0 0 1 1 1 1 1 1 1 1 1 2 2 2 3 1 2 3 5 11 15 15 5 3 3 2 13 11 1 1 1 1 1 4 3 5 1 1 1 1 1 2 1 5 2 1 1 1 1 0 1 1 0 0 1 1 6 1 1 0 0 1 1 0 0 1 2 1 1 0 0 1 1 6 5 2 1 1 4 2 1 1 0 1 3 6 11 5 1 0 0 0 0 1 3 3 1 1 1 1 2 2 2 8 1 1 2 9 2 2 2 2 3 2 3 1 1 2 0 0 0 0 0 0 0 0 0 0 1 2 2 3 22 9 4 26 3 0 1 1 0 1 26 2 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 0 1 1 2 1 2 1 34 4 1 2 100 2 5 0 1 1 0 0 0 0 0 0 0 0 1 1 1 2 2 6 13 3 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 d 1H J 84 | 75 74 t 1H J 55 | 71 70 ddt 1H J 8 17 85 | 69 69 dt 1H J 8 17 | 44 44 dt 2H J 9 55 | 43 42 q 2H J 64 | 41 40 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. |
CC1CCC(C(C)C)C(OC(=O)C=O)C1 | ir: 16 6 6 10 6 8 9 11 26 23 26 11 17 7 3 7 4 7 7 5 4 3 2 3 3 4 7 53 31 11 50 13 24 13 8 4 7 3 3 3 5 8 7 6 9 7 10 7 11 30 17 22 28 19 12 15 11 18 4 6 5 8 13 6 3 16 7 3 4 28 11 3 5 11 9 4 8 15 8 10 8 2 3 3 4 3 4 4 1 1 3 4 1 4 6 6 5 7 36 16 33 21 35 100 68 36 33 31 7 18 46 32 19 12 9 9 12 10 5 8 20 33 7 10 10 5 6 6 5 10 8 21 28 7 22 79 27 10 9 4 5 6 9 17 16 6 4 6 5 3 3 3 5 9 5 1 1 2 2 1 1 3 2 0 2 3 2 0 1 3 2 0 2 3 1 0 2 3 1 0 2 3 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 2 1 1 2 2 1 1 3 2 0 2 3 2 0 2 2 1 0 2 2 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 4 8 6 6 6 13 16 14 4 13 10 13 6 12 47 53 23 8 4 4 3 2 3 2 2 2 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 87 86 s 1H | 51 50 dt 1H J 50 79 | 20 19 m 1H J 68 | 19 17 m 2H | 17 16 m 2H | 16 14 m 3H | 13 12 m 1H | 9 8 ddd 6H J 15 67 110 | 8 8 d 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCOS(=O)(=O)c2ccc(C)cc2)cc1 | ir: 10 6 2 7 20 9 3 13 31 34 11 29 12 6 4 7 7 3 2 4 5 2 1 5 15 2 1 5 5 1 5 16 6 2 3 6 5 2 3 6 5 20 20 7 6 2 4 9 7 5 8 13 15 77 26 38 10 6 7 9 6 5 10 22 17 33 8 11 38 11 15 10 3 1 6 7 2 1 6 7 3 17 6 9 70 24 16 30 59 13 6 6 2 19 17 5 4 11 10 8 2 4 5 3 1 3 7 3 1 3 5 3 2 5 8 4 1 6 12 9 3 8 14 9 17 45 14 6 2 5 6 2 1 4 4 2 1 4 4 2 2 4 4 3 3 7 25 100 37 9 10 5 10 8 5 1 3 6 3 1 5 7 4 0 3 5 3 0 3 5 3 0 3 6 3 1 3 5 3 0 3 5 2 1 3 5 2 1 4 5 2 1 4 4 2 1 4 4 2 2 4 4 1 2 4 4 1 2 4 4 1 2 4 3 1 2 5 3 1 2 5 3 1 3 5 3 0 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 2 5 4 2 3 5 4 1 3 6 4 5 3 6 4 5 7 17 11 8 71 83 22 3 12 9 10 3 5 5 3 1 4 5 2 1 3 4 2 1 4 4 2 1 4 4 2 2 4 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1; 1HNMR: 77 76 m 2H | 75 74 m 2H | 73 72 dt 2H J 9 85 | 69 68 m 2H | 42 41 t 2H J 65 | 38 38 s 2H | 31 30 tt 2H J 8 65 | 24 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(F)c([N+](=O)[O-])c1 | ir: 3 4 5 3 2 3 7 7 2 6 3 2 1 2 3 1 2 3 2 1 2 3 4 2 2 3 2 1 2 3 3 3 2 7 16 4 9 6 4 1 2 3 2 1 1 3 2 0 1 3 2 1 5 21 14 29 23 7 3 0 3 4 3 4 11 16 19 16 18 26 9 4 3 3 2 3 2 2 2 2 4 7 4 2 2 3 2 3 7 5 2 2 2 2 3 4 4 3 1 2 3 2 1 2 2 3 3 11 6 2 1 3 3 2 1 2 2 3 2 4 3 3 11 15 8 5 9 24 15 2 2 2 2 2 1 2 1 2 3 1 14 27 5 2 3 1 0 7 34 100 7 5 4 5 4 7 3 9 7 8 8 1 3 3 3 1 2 2 2 1 2 2 2 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 2 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 2 2 2 1 1 3 3 1 2 3 2 1 3 4 3 8 7 47 24 32 57 19 5 5 3 3 2 1 2 2 2 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 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 74 73 dd 1H J 22 31 | 73 72 dd 1H J 80 101 | 71 71 ddd 1H J 22 37 81 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CC(=O)CN1C(=O)c2ccccc2C1=O | ir: 2 4 2 1 2 2 3 2 1 1 2 1 1 1 1 1 1 0 0 0 1 1 0 0 1 0 0 1 1 1 1 2 2 5 3 16 18 61 16 41 27 7 3 1 3 3 2 1 1 2 4 5 1 2 2 1 1 1 1 1 1 6 7 0 1 1 0 0 0 1 2 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 3 2 3 1 1 2 1 2 3 3 11 6 16 5 5 3 8 2 5 3 2 3 2 6 17 100 8 9 6 3 6 4 2 4 14 7 4 2 1 1 1 1 0 0 2 1 0 27 4 6 1 1 12 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 1 1 2 3 2 1 1 1 1 2 2 2 4 7 5 7 73 7 3 1 1 1 1 0 1 0 1 1 2 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 78 dd 2H J 31 50 | 77 77 dd 2H J 32 50 | 46 45 s 2H | 23 23 d 2H J 65 | 22 21 dqd 1H J 62 71 143 | 9 9 d 6H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-n2cnc(-c3cccc(C(=O)O)c3)n2)cc1 | ir: 2 2 2 4 4 5 2 2 2 2 2 3 6 4 6 8 11 7 7 8 18 59 56 9 7 8 3 4 4 4 11 8 6 3 3 2 2 2 2 3 3 2 2 2 2 3 3 17 12 5 11 18 3 4 10 16 3 3 3 3 3 6 4 4 3 3 5 8 12 11 3 3 2 2 3 6 9 39 41 3 3 3 6 5 6 3 3 6 4 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 5 9 16 2 3 3 3 3 2 3 3 2 4 14 6 3 5 3 2 2 2 2 2 2 2 5 8 10 6 16 7 7 8 35 39 12 5 3 3 8 2 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 3 3 4 7 16 96 28 15 6 4 3 5 3 0 75 100 20 9 2 0 2 3 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 87 87 s 1H | 86 85 t 1H J 22 | 81 80 dddd 2H J 11 22 81 156 | 76 76 dd 1H J 80 96 | 76 75 m 2H | 70 70 m 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@H]1CCc2ccc(O)cc2C1)[C@H](O)c1ccccc1 | ir: 0 2 3 4 0 2 2 2 1 2 2 2 2 3 3 1 1 2 2 2 2 1 2 1 3 4 2 1 3 4 4 10 4 7 1 2 9 3 17 7 5 14 6 2 2 4 6 2 2 2 2 1 5 4 7 1 1 2 3 0 2 2 1 1 2 2 1 3 4 13 1 14 2 1 1 1 2 3 10 12 8 2 10 3 2 3 7 59 23 3 3 2 4 2 1 2 1 1 1 1 2 1 1 1 1 2 2 2 3 2 1 2 3 4 12 4 1 2 2 2 1 2 1 1 5 2 1 1 1 1 1 1 2 1 1 14 1 1 1 1 1 2 10 11 29 9 14 11 2 2 2 3 4 9 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 1 2 1 1 1 2 2 1 1 2 2 1 2 3 2 4 5 2 4 24 11 6 3 0 2 4 4 100 48 4 1 1 1 1 1 1 1 1 1 1 2 2 1 9 16 10 3 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 m 2H | 74 73 m 3H | 69 68 dt 1H J 9 89 | 66 66 dd 1H J 22 90 | 65 65 d 1H J 93 | 65 64 dt 1H J 8 19 | 64 64 s 1H | 53 53 m 1H | 41 41 d 1H J 51 | 39 38 m 1H | 31 30 ddd 1H J 8 39 148 | 29 28 dddd 1H J 9 60 86 156 | 28 27 m 2H | 21 20 dddd 1H J 36 60 88 137 | 19 18 ddt 1H J 62 86 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2cc(CNC3CCOCC3)ccc2c1 | ir: 1 1 1 1 2 3 4 1 1 1 8 5 5 1 1 0 1 1 0 0 0 0 0 1 3 3 5 2 1 2 2 3 2 2 6 6 2 2 2 4 4 24 22 16 9 5 6 1 1 1 1 2 8 8 8 5 6 5 2 7 7 6 2 2 1 1 2 5 7 8 7 4 3 7 6 8 3 2 4 2 1 0 3 2 1 0 1 1 1 1 1 1 7 5 3 2 4 4 2 2 1 3 2 9 23 10 10 5 2 2 4 1 1 5 7 10 4 4 4 3 4 4 3 7 6 3 5 5 2 5 7 4 2 2 13 32 13 2 2 1 2 2 3 1 1 5 7 5 1 3 1 1 7 5 2 1 1 6 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 2 2 1 2 1 0 1 3 2 6 10 7 15 13 29 9 3 0 3 3 1 1 1 1 1 0 1 2 1 1 5 15 62 100 23 1 3 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 m 2H | 75 75 ddd 1H J 14 67 85 | 74 73 m 2H | 39 38 dt 2H J 8 53 | 37 37 ddd 2H J 31 58 117 | 36 35 ddd 2H J 31 59 117 | 30 29 m 2H | 19 18 m 2H | 16 15 dddd 2H J 31 47 59 138 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C2=C(OS(=O)(=O)C(F)(F)F)CCCC2)c1 | ir: 9 3 2 3 4 8 3 4 13 4 4 11 9 7 8 4 2 1 1 1 1 1 1 2 7 1 1 1 2 0 1 11 2 6 2 1 1 1 1 1 1 1 2 1 1 2 9 17 21 4 2 1 12 14 2 2 1 1 1 0 1 4 3 0 1 4 6 10 6 21 100 5 6 5 1 2 0 2 2 1 2 2 4 8 4 35 8 2 2 14 2 2 0 1 1 1 1 15 7 2 0 0 1 1 1 1 2 1 1 2 2 1 1 4 8 4 2 2 3 1 0 2 3 2 1 1 6 3 0 1 2 0 1 1 1 1 2 1 1 1 4 10 1 1 1 1 1 1 2 2 1 1 4 2 1 7 1 1 1 0 1 2 11 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 1 3 1 1 2 1 1 1 1 1 5 10 4 4 63 10 3 2 2 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 73 72 t 1H J 80 | 72 71 ddd 1H J 10 21 81 | 70 69 t 1H J 20 | 69 69 ddd 1H J 11 18 81 | 38 38 s 2H | 29 28 dddd 2H J 10 20 39 64 | 26 25 m 2H | 18 17 ddd 4H J 27 36 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN[C@@H](CC)C(=O)OCc1ccccc1 | ir: 4 5 4 11 1 2 2 2 3 4 5 1 1 3 1 1 1 6 1 1 2 4 1 1 1 1 3 2 2 3 12 5 2 2 1 1 1 2 7 30 36 2 3 11 34 37 15 3 2 1 1 2 13 5 3 3 4 29 4 3 8 6 3 7 4 5 12 2 4 8 2 5 10 14 11 4 5 6 5 2 1 1 1 1 1 1 1 2 3 8 4 1 1 1 1 2 2 5 5 2 2 16 4 1 1 1 9 6 2 5 19 42 10 5 7 12 4 6 2 3 9 8 13 8 6 7 3 4 1 3 4 9 18 7 12 27 7 3 1 2 4 7 10 14 5 12 26 7 1 1 2 3 3 2 1 0 0 1 0 0 0 1 0 0 0 1 0 1 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 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 1 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 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 2 1 2 2 2 1 1 4 3 1 3 7 11 9 14 59 23 8 8 2 1 2 1 1 1 2 3 1 1 1 2 2 3 7 100 42 17 4 2 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 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 73 m 1H | 52 51 m 2H | 34 34 m 1H | 28 27 dqd 1H J 38 62 143 | 27 26 dqd 1H J 38 64 143 | 24 23 dt 1H J 38 86 | 19 18 m 1H | 16 15 m 1H | 12 11 t 3H J 63 | 10 9 td 3H J 15 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC(C)(CN)c1cccc(N)c1 | ir: 28 11 8 9 8 8 3 4 4 6 7 4 2 2 1 1 1 2 2 4 7 3 3 3 11 4 2 1 1 3 5 13 8 2 2 2 2 4 2 1 2 4 2 3 2 6 10 46 20 13 11 11 3 1 2 2 2 3 21 20 3 3 3 4 9 19 7 4 7 5 4 6 3 10 21 78 58 25 7 4 2 5 14 5 9 11 4 3 12 10 4 1 2 4 2 4 3 2 1 1 3 4 2 20 7 2 1 3 3 6 4 2 3 3 2 2 2 1 2 5 9 4 5 4 2 2 3 6 29 13 11 34 40 6 12 20 40 16 4 6 3 3 14 6 30 30 4 1 1 2 1 4 11 14 28 14 11 11 71 55 17 4 5 10 19 3 3 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 0 0 0 1 1 1 0 1 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 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 2 1 1 2 1 0 1 1 1 1 1 3 2 3 2 2 1 2 5 4 6 2 8 9 8 40 36 4 1 2 1 1 1 0 1 1 1 2 21 33 25 7 13 60 43 7 6 30 22 2 3 2 1 2 6 100 76 5 0 0 2 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 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; 1HNMR: 72 71 m 1H | 71 70 ddd 1H J 11 20 79 | 67 67 t 1H J 21 | 66 66 ddd 1H J 12 21 73 | 37 37 s 2H | 36 36 s 3H | 35 34 dt 1H J 70 125 | 32 31 dt 1H J 69 125 | 30 30 s 1H | 28 28 s 1H | 22 22 t 2H J 69 | 14 14 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCc2ccc(NC(=O)c3cccc(CN)c3)cc2C1 | ir: 4 4 5 2 1 4 2 1 4 1 5 2 1 1 1 2 3 1 2 3 2 7 4 2 2 7 9 2 2 2 4 2 1 1 1 2 4 8 11 10 40 4 7 1 10 18 8 4 7 5 2 4 6 11 12 3 3 2 6 3 44 13 8 4 3 7 4 12 43 57 30 64 11 2 5 6 3 4 17 26 7 4 7 1 3 3 7 7 5 40 2 30 6 3 4 2 3 6 7 3 1 2 3 7 48 2 2 1 1 1 1 2 4 3 1 1 1 2 2 6 11 13 13 16 13 5 6 7 6 12 5 11 10 64 32 15 12 9 8 7 51 6 5 7 34 16 6 100 15 3 8 16 7 6 9 6 7 2 1 1 1 0 2 37 5 2 1 1 0 0 0 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 2 2 6 1 2 1 2 2 1 2 7 7 7 18 60 27 5 2 1 2 2 0 0 2 13 6 7 9 17 22 20 13 11 11 14 6 50 33 44 42 26 8 1 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 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; 1HNMR: 88 88 s 1H | 79 79 tt 1H J 9 21 | 79 78 m 1H | 76 75 dd 1H J 22 81 | 75 75 dt 1H J 9 21 | 75 74 m 2H | 71 70 dt 1H J 9 79 | 40 40 tt 2H J 9 62 | 37 36 d 2H J 7 | 30 29 m 2H | 28 27 m 2H | 25 24 s 2H | 16 16 t 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1CC(c2ccc(Br)cc2)c2c(Cl)cc(Cl)cc2N1 | ir: 4 4 6 18 2 13 6 4 3 10 5 5 23 8 12 5 6 8 4 8 10 7 89 30 0 9 10 5 5 6 4 2 2 5 4 1 4 4 3 2 2 4 3 2 2 4 3 1 3 4 3 2 3 30 24 11 8 6 3 1 3 4 3 2 3 9 43 16 6 11 3 1 3 4 2 2 5 5 5 35 11 3 3 3 3 6 6 5 4 4 4 6 11 6 9 3 6 6 4 3 3 4 6 10 6 6 5 10 11 5 7 12 5 3 3 7 5 6 5 11 8 23 31 5 4 4 4 4 5 3 18 12 5 3 3 4 7 10 3 4 6 5 10 13 12 67 32 6 7 3 3 5 9 4 4 5 3 2 3 5 14 6 3 3 3 2 2 3 2 2 2 3 2 2 2 3 3 2 3 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 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 2 3 3 2 3 3 4 3 3 3 4 2 4 6 4 10 9 5 16 16 13 8 7 2 4 7 4 2 39 28 3 3 3 3 3 3 3 3 4 6 7 5 24 58 100 23 9 3 6 5 3 3 4 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 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 2 2 2 3 2 2 2 3; 1HNMR: 75 75 m 2H | 72 72 m 2H | 72 71 d 1H J 22 | 67 67 d 1H J 20 | 61 61 d 1H J 75 | 48 47 m 1H | 43 42 dt 1H J 62 77 | 26 25 ddd 1H J 60 75 139 | 23 22 ddd 1H J 60 75 138 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21 | ir: 1 1 2 2 7 2 1 1 1 2 1 2 1 1 0 1 1 0 0 1 1 1 2 7 3 3 1 2 2 7 11 6 1 3 2 1 2 1 2 5 8 0 1 0 1 1 1 1 2 53 3 1 2 21 9 9 10 12 3 1 1 7 3 1 12 5 11 18 37 5 4 3 3 20 2 2 1 1 1 7 5 1 3 2 2 2 3 3 2 3 9 3 2 1 4 2 3 5 5 4 3 3 1 2 1 1 1 1 0 1 2 1 4 1 1 1 4 2 0 3 3 1 3 3 2 3 8 3 1 2 1 4 7 10 17 4 7 13 1 1 1 1 1 2 11 2 6 2 7 1 5 11 6 2 32 12 13 12 2 3 0 2 1 4 6 2 3 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 0 3 3 10 9 16 100 41 17 2 1 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 dd 1H J 17 41 | 81 80 m 2H | 78 77 dd 1H J 22 121 | 77 76 ddd 1H J 17 71 82 | 72 71 m 2H | 70 69 d 1H J 74 | 67 67 d 1H J 21 | 66 66 dd 1H J 21 74 | 42 42 s 2H | 39 38 m 4H | 34 34 m 4H | 25 25 s 3H | 14 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cn(S(=O)(=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc2)c2ccccc12 | ir: 12 3 2 1 1 2 1 3 2 2 2 1 1 7 8 9 5 21 2 2 2 4 4 2 1 1 1 2 3 7 38 6 1 3 2 1 1 3 9 21 17 5 10 31 1 3 2 2 2 1 2 3 3 1 31 1 10 6 2 10 1 1 1 1 4 12 2 3 5 6 8 3 1 1 2 2 3 4 1 1 1 1 2 4 16 48 22 0 3 2 1 1 1 1 1 2 10 4 6 3 7 8 3 1 1 1 1 8 1 1 1 1 2 1 1 1 1 2 3 8 4 5 2 4 7 4 4 1 1 2 1 1 0 1 1 0 0 2 7 4 0 7 100 16 31 14 4 7 5 2 5 21 5 0 3 3 1 0 0 1 1 4 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 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 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 2 3 4 6 24 55 28 12 12 11 5 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 4 20 17 14 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 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 81 81 m 2H | 80 79 m 5H | 77 77 d 1H J 9 | 74 73 m 3H | 72 72 td 1H J 14 72 | 72 71 m 2H | 46 45 dt 2H J 8 57 | 25 25 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN[C@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cc3)C[C@@H]21 | ir: 2 2 3 1 1 1 1 2 1 1 2 2 1 3 3 4 4 2 5 5 6 2 3 2 2 3 3 4 5 4 6 8 7 7 13 9 11 34 22 4 7 18 23 7 7 20 18 12 16 16 9 5 5 9 100 18 4 5 14 8 4 11 7 5 3 5 1 3 2 3 2 4 3 5 5 6 5 3 3 2 2 4 1 1 1 2 1 1 3 2 1 3 5 5 7 13 8 9 10 18 7 5 3 6 8 7 2 8 10 9 11 10 13 7 4 3 6 9 12 9 3 19 10 5 12 6 3 3 6 7 12 5 7 2 2 3 4 2 2 2 3 2 6 2 6 17 69 19 7 3 5 24 5 4 7 2 2 1 1 2 2 0 1 11 3 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 1 1 1 1 1 1 1 1 1 0 1 1 1 0 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 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 2 1 1 1 2 2 1 1 3 2 1 3 4 2 2 6 5 4 3 5 7 5 32 8 8 2 4 2 2 2 1 2 2 2 1 2 1 2 3 11 9 16 51 45 9 7 24 14 20 11 2 3 2 2 1 1 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 76 76 dq 2H J 14 68 | 69 69 m 2H | 62 61 d 1H J 82 | 50 49 dq 1H J 47 59 | 38 37 m 2H | 37 36 m 2H | 35 34 dd 1H J 27 115 | 32 31 tdq 1H J 15 60 88 | 24 24 m 4H | 22 22 tdd 1H J 12 25 44 | 19 18 m 2H | 17 15 m 4H | 14 13 ddd 1H J 77 84 141 | 9 9 d 3H J 66 | 9 8 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C=O)C(=O)[C@H](C)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1 | ir: 7 3 4 3 1 6 7 4 1 9 19 18 8 5 3 3 1 2 3 2 2 1 2 2 2 1 1 2 1 1 1 2 4 2 3 4 1 1 1 2 1 1 1 1 2 2 3 3 2 3 3 1 2 7 25 50 23 6 4 1 3 0 2 1 1 4 2 4 14 0 4 6 2 7 5 16 19 3 3 2 1 1 1 20 5 3 4 3 3 10 13 2 3 2 3 2 15 8 12 13 27 17 4 9 5 9 4 51 9 9 20 15 12 14 4 6 21 40 12 6 4 3 2 4 13 5 8 8 19 5 4 3 3 2 3 14 3 1 1 1 3 4 2 2 3 2 1 2 1 5 15 0 16 14 6 3 1 0 1 1 1 0 1 6 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 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 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 0 1 1 1 1 1 1 1 1 0 1 1 1 1 6 7 5 2 2 2 2 2 4 4 20 35 12 10 12 34 11 36 100 18 5 2 2 3 3 2 1 3 2 1 1 1 1 0 1 1 1 1 1 1 1 2 11 9 4 1 1 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 99 99 s 1H | 96 96 dq 1H J 9 79 | 73 73 q 1H J 21 | 73 72 m 2H | 72 72 m 2H | 38 38 m 1H | 34 34 dq 1H J 69 79 | 14 13 d 3H J 64 | 13 12 dd 3H J 10 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1cc(CO)ccc12 | ir: 1 3 12 4 4 2 3 2 2 5 3 2 1 5 16 9 6 3 4 14 26 4 2 11 3 4 2 3 6 2 4 6 8 3 3 9 3 3 2 2 6 15 6 2 1 1 1 3 2 1 3 5 3 5 10 3 4 2 1 1 1 2 1 1 2 14 6 7 6 3 2 1 2 3 3 5 1 2 2 2 2 2 3 4 4 13 25 30 10 9 4 5 3 3 3 6 2 1 1 2 5 2 1 1 1 1 1 2 14 3 1 2 1 2 2 3 4 1 1 2 2 1 2 2 2 5 4 4 2 1 2 5 1 1 1 1 1 14 2 2 4 11 3 1 5 44 0 5 4 3 1 4 10 2 1 2 2 9 8 9 13 3 3 17 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 2 2 1 3 6 4 43 20 8 3 4 4 1 5 48 8 2 3 1 1 1 1 1 3 9 2 4 2 2 5 3 12 17 16 6 8 31 100 5 0 1 3 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 m 3H | 82 82 d 1H J 22 | 79 79 d 1H J 84 | 76 76 d 1H J 22 | 76 75 d 1H J 82 | 75 74 dd 1H J 21 83 | 74 73 h 1H J 6 | 73 72 ddt 1H J 9 17 83 | 48 47 dt 2H J 9 57 | 25 25 t 1H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1ccc(OCC2CCN(c3ncccn3)CC2)cn1 | ir: 3 4 1 2 3 3 2 3 1 2 2 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 2 4 4 3 5 2 5 7 6 7 7 5 2 1 1 1 1 0 0 2 1 0 3 4 10 13 23 49 17 15 32 3 4 4 2 1 4 2 14 15 6 6 15 14 7 4 2 3 4 3 7 10 3 3 1 0 2 2 1 2 5 6 7 4 1 1 1 1 3 1 1 2 2 1 1 4 4 3 6 6 8 17 8 4 4 3 1 2 3 2 4 3 2 2 3 4 6 3 9 11 12 26 22 7 11 7 24 6 6 3 4 8 13 16 9 4 5 7 5 63 18 14 18 8 7 2 11 100 36 17 6 0 3 2 3 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 1 0 1 0 0 0 0 0 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 3 2 2 2 2 3 4 5 3 2 11 6 4 4 15 4 2 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 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 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 1 0 0 0 1 0 0 0 0 0 0; 1HNMR: 84 83 d 2H J 44 | 80 80 d 1H J 19 | 73 72 d 1H J 85 | 71 70 dd 1H J 19 85 | 65 65 t 1H J 44 | 41 41 d 2H J 50 | 38 37 ddd 2H J 65 91 155 | 37 36 ddd 2H J 65 91 154 | 23 22 m 2H | 22 21 m 1H | 20 19 dddd 2H J 58 65 92 124 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)COc1ccc(CO)cc1 | ir: 8 10 6 9 20 9 17 16 7 3 11 7 6 16 9 9 8 4 6 3 3 2 4 4 4 30 23 8 7 7 5 6 3 6 19 7 7 5 4 2 2 2 3 3 3 3 7 6 10 12 14 41 31 61 28 17 31 10 7 5 3 6 10 22 15 15 15 12 20 20 13 8 4 7 9 15 8 15 8 18 18 19 25 17 84 88 50 100 36 31 30 14 13 18 6 5 10 18 17 5 6 9 11 6 2 2 4 6 4 1 2 1 1 2 1 2 2 5 3 8 9 10 6 16 11 24 9 12 5 14 18 9 5 5 3 1 0 2 2 3 3 7 15 45 48 54 14 11 41 37 6 7 18 32 2 0 1 1 1 0 1 3 3 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 2 1 1 2 3 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 3 3 4 4 1 2 6 6 5 2 5 6 5 5 7 13 11 59 12 51 26 7 21 9 20 36 56 58 11 6 8 2 2 2 2 1 2 1 3 2 5 3 5 2 6 2 2 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 72 72 dt 2H J 9 88 | 69 69 m 2H | 47 47 s 2H | 46 45 dt 2H J 9 57 | 38 37 s 3H | 25 25 t 1H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1nc(-c2ccc(OC)c(OC)c2)c2c(C)c(OC)c(OC)cc2n1 | ir: 3 2 3 2 2 1 1 1 2 1 1 1 1 1 0 1 2 1 1 2 1 2 9 16 4 4 3 2 2 2 1 4 2 3 3 2 2 3 3 1 2 4 3 3 0 2 1 2 3 2 1 4 2 6 28 13 5 9 6 10 5 2 4 10 6 6 10 41 4 21 15 6 4 4 3 2 1 2 3 3 1 0 1 0 0 2 1 1 1 3 3 1 1 1 3 5 4 2 1 1 1 1 1 1 2 1 5 1 1 1 1 1 0 1 1 2 2 5 3 6 5 14 12 2 5 7 4 3 1 4 4 6 2 2 1 2 0 3 11 100 12 6 38 45 29 23 7 2 2 5 2 12 5 2 0 3 20 2 1 0 1 1 7 2 42 14 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 1 1 1 2 3 0 1 1 1 1 4 5 28 14 6 14 25 8 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 dd 1H J 17 89 | 73 73 d 1H J 17 | 72 72 s 1H | 71 70 d 1H J 89 | 39 38 m 13H | 37 36 s 3H | 34 34 s 2H | 27 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccccc1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F | ir: 5 5 1 7 2 2 3 3 3 6 3 2 1 2 2 4 5 6 1 2 1 2 5 3 8 6 13 28 14 22 8 6 12 4 4 6 3 4 3 17 27 14 61 8 7 3 8 54 8 2 3 3 4 2 2 4 3 3 1 2 1 1 2 2 3 0 29 60 13 7 7 1 2 2 2 2 2 1 3 3 2 1 1 1 1 1 1 1 6 4 2 2 5 8 4 13 5 8 5 18 2 3 3 29 16 32 4 2 1 1 3 4 5 1 2 1 1 2 3 6 3 3 3 3 7 6 3 2 2 1 1 2 1 1 12 12 2 6 31 6 7 4 33 7 9 13 21 13 5 2 3 3 34 14 7 8 3 2 2 1 3 7 6 100 3 5 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 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 1 0 1 1 0 0 1 1 0 1 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 9 17 41 37 11 2 3 2 1 2 3 2 1 1 1 2 2 1 1 2 1 3 1 4 4 10 31 38 38 46 6 4 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 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 1 0 0; 1HNMR: 93 93 s 1H | 87 86 s 1H | 82 81 t 1H J 57 | 75 75 t 1H J 22 | 75 74 q 1H J 17 | 74 72 m 8H | 72 71 ddd 1H J 13 22 77 | 45 44 dd 2H J 9 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(C(=O)O)c1S | ir: 1 1 0 1 1 2 1 1 2 1 2 3 5 2 2 5 4 3 5 6 9 11 20 84 22 9 6 4 1 2 3 0 0 2 2 2 5 3 1 1 1 1 1 1 2 1 7 5 10 6 4 0 1 2 0 1 3 8 2 3 2 1 0 0 0 1 1 1 1 0 1 1 1 1 3 3 7 45 56 6 3 3 1 1 2 2 5 2 1 1 2 1 1 1 6 1 0 0 0 0 0 0 1 1 0 5 1 0 1 0 0 0 1 1 1 1 2 1 4 17 7 1 1 1 1 1 0 0 1 1 4 2 1 0 1 1 0 1 1 12 9 7 11 1 1 0 0 1 1 1 43 5 1 1 0 0 2 3 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 7 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 1 1 1 1 1 2 3 1 1 4 10 7 14 1 0 0 1 1 0 25 100 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 78 78 dd 1H J 13 75 | 72 71 m 1H | 71 71 m 1H | 65 65 s 1H | 24 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=S1(=O)c2ccc(-c3cccc(C(F)(F)F)c3)nc2N[C@H]2CCN1C2 | ir: 1 3 2 6 4 3 7 1 3 5 3 1 0 3 2 2 2 4 2 3 3 2 3 4 4 6 16 14 5 3 4 12 5 3 1 3 7 49 32 32 7 2 4 1 3 6 2 19 4 1 1 2 4 11 9 3 2 2 1 0 1 1 2 2 3 1 4 3 3 18 5 2 1 5 3 1 1 1 3 26 4 5 1 2 5 15 25 3 5 2 1 0 2 3 4 5 2 2 4 3 7 12 4 9 3 2 2 2 4 2 5 31 4 3 2 4 2 1 2 2 2 3 2 3 4 3 3 5 1 2 1 2 1 1 1 1 2 3 3 7 38 24 8 6 13 2 47 6 5 7 18 100 10 2 3 3 1 4 3 1 1 1 1 3 2 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 1 1 0 1 1 2 1 1 1 1 1 2 3 2 5 5 5 12 14 15 4 2 1 1 0 0 1 1 1 0 0 1 1 0 1 1 2 1 1 2 3 3 4 16 29 16 2 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 84 83 d 1H J 93 | 83 83 t 1H J 20 | 78 78 dt 1H J 21 97 | 78 77 m 1H | 78 77 m 2H | 63 63 d 1H J 77 | 44 43 dtq 1H J 20 42 105 | 35 35 ddd 1H J 61 79 138 | 34 34 m 2H | 32 31 m 1H | 23 22 m 1H | 21 20 dddd 1H J 42 60 79 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)c(F)c1 | ir: 4 6 8 5 6 6 0 3 4 3 1 4 5 3 0 5 9 8 10 15 19 38 100 15 1 5 5 1 1 4 5 2 2 2 3 2 3 2 2 2 2 3 2 1 2 2 2 1 2 2 2 1 3 8 19 64 15 7 5 3 2 2 4 6 15 19 16 11 20 24 12 10 5 3 7 35 5 5 13 5 4 3 4 4 2 4 7 7 9 5 7 3 26 10 3 2 1 6 2 2 1 2 2 2 2 3 3 2 1 2 3 2 1 3 8 14 8 4 3 2 4 4 2 3 5 6 8 3 1 2 2 1 1 2 3 2 2 2 2 2 2 5 19 15 18 5 4 3 3 11 7 40 4 15 7 2 2 2 2 2 2 2 8 2 2 2 2 1 1 2 1 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 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 2 2 2 8 5 10 40 33 9 5 4 5 1 2 4 4 20 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 80 80 m 2H | 79 78 m 2H | 77 76 dd 1H J 51 77 | 75 74 d 1H J 66 | 72 71 dd 1H J 20 66 | 68 68 dd 1H J 21 76 | 67 67 dd 1H J 22 121 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1NCCc2c1cccc2C(F)(F)F | ir: 5 7 4 3 3 3 7 3 3 3 4 4 4 3 3 12 8 8 4 4 10 4 4 5 4 4 3 6 4 4 4 3 3 4 4 3 15 5 4 3 3 4 4 9 4 3 14 4 47 17 33 10 42 48 6 3 4 5 4 12 11 4 3 4 4 7 27 5 4 16 4 3 9 8 4 3 4 4 4 3 6 8 3 3 4 5 5 3 4 4 5 5 56 4 3 4 8 7 49 65 20 79 27 11 4 4 5 4 4 4 3 4 5 27 22 11 62 32 21 20 0 10 6 5 3 4 6 4 5 10 7 18 23 4 5 4 4 4 4 16 15 15 9 12 5 6 4 4 4 7 5 3 3 3 4 3 4 4 8 7 4 4 4 3 4 4 3 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 4 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 3 4 4 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 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 4 4 3 3 3 4 4 4 3 4 4 6 8 5 7 5 6 4 5 5 10 11 9 13 38 33 11 7 4 5 5 5 9 4 4 3 3 4 5 4 4 11 11 20 48 100 7 6 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 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; 1HNMR: 73 72 m 2H | 70 69 dd 1H J 19 65 | 49 48 t 1H J 43 | 33 33 s 2H | 32 31 dt 2H J 35 43 | 30 30 td 2H J 17 34 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O | ir: 5 5 2 5 4 2 2 3 1 4 4 3 0 3 6 3 5 12 17 20 5 16 7 2 3 3 3 5 15 31 19 23 21 19 4 14 13 4 6 6 3 4 1 3 2 2 1 1 1 0 1 1 1 1 1 0 2 2 1 1 1 3 1 1 1 1 1 1 0 1 1 1 2 2 1 2 3 8 2 1 1 2 1 1 1 1 0 1 1 1 1 2 1 3 3 2 3 1 4 3 4 2 10 3 1 5 5 5 5 6 5 2 3 5 3 4 3 2 4 3 6 2 3 2 1 2 5 4 3 3 4 6 18 4 4 1 2 2 1 1 3 2 10 14 22 7 8 7 9 6 4 2 1 1 1 2 2 22 41 2 3 1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 0 0 1 0 1 0 1 1 1 1 1 2 2 1 1 1 1 2 1 4 3 10 7 2 2 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 2 3 8 33 2 1 1 3 4 28 21 11 2 4 8 50 100 8 4 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 66 66 s 2H | 54 53 d 1H J 82 | 44 43 m 2H | 36 35 ddd 1H J 36 55 119 | 35 34 dddd 1H J 17 36 55 119 | 23 22 m 1H | 20 18 m 5H | 17 16 m 1H | 14 14 s 7H | 14 11 m 5H | 9 8 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1ccc(-c2ccc(-c3sccc3NS(=O)(=O)C(C)C)cc2)c(NS(=O)(=O)C(C)C)c1 | ir: 7 3 7 14 8 24 10 3 9 13 11 6 2 8 3 3 2 2 3 4 2 2 5 2 1 1 4 4 5 1 10 13 7 2 4 1 3 6 6 3 12 7 32 24 10 3 13 30 23 9 7 9 17 11 5 4 9 5 2 3 2 2 5 1 2 6 3 6 91 14 6 3 3 3 5 2 4 18 4 5 2 2 2 2 4 4 8 60 3 2 3 1 3 7 2 4 8 16 8 26 3 8 6 16 8 9 3 6 17 10 2 2 9 3 4 4 7 16 11 7 12 23 36 3 1 1 2 1 2 1 2 1 3 3 12 13 6 2 2 9 27 8 7 3 9 7 7 5 9 4 9 3 1 20 2 4 2 4 4 0 1 1 0 1 1 1 2 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 1 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 0 1 1 2 1 0 1 1 1 1 1 2 3 10 4 3 5 13 14 32 6 13 11 13 2 4 2 1 2 0 1 1 0 0 1 1 1 1 1 1 2 3 7 9 14 11 54 100 27 13 10 5 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 d 1H J 18 | 76 76 m 4H | 75 75 m 2H | 73 72 d 1H J 49 | 72 72 d 1H J 49 | 71 70 s 1H | 69 68 s 1H | 66 66 q 1H J 51 | 33 32 dt 2H J 81 162 | 30 30 d 3H J 51 | 13 13 t 12H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Cl)nc(NNC(=O)OCc2ccccc2)c(=O)n1CC(=O)O | ir: 2 2 5 3 2 5 4 3 5 2 6 8 1 5 1 5 4 17 9 10 21 34 45 21 7 7 7 7 5 9 6 11 6 9 5 4 5 3 2 1 24 4 2 3 2 5 1 4 3 1 4 2 2 1 1 1 1 1 1 0 1 0 0 0 1 2 6 1 1 2 0 1 1 0 1 1 2 4 12 19 7 5 2 1 2 1 3 1 5 3 1 0 1 1 1 1 2 1 1 1 1 1 1 2 5 4 0 1 1 1 0 0 1 1 0 1 1 2 5 8 4 3 4 3 2 2 1 7 6 7 2 1 1 26 6 20 4 6 8 1 4 3 17 22 2 2 2 1 2 25 1 1 1 1 3 1 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 1 0 1 1 2 1 1 1 1 1 1 1 1 4 6 5 15 3 1 1 2 2 1 2 9 22 100 23 4 2 3 1 1 1 1 1 1 2 1 6 40 8 7 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 d 1H J 70 | 74 73 m 7H | 52 51 s 2H | 46 46 s 2H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cccc(-n2cccc2)c1N | ir: 8 4 3 3 3 3 3 3 2 2 3 2 1 2 3 4 9 7 5 3 2 2 2 2 3 4 3 2 1 1 1 1 2 2 1 1 5 16 7 6 6 5 3 2 2 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 2 2 2 1 2 1 4 6 3 2 1 1 1 2 2 1 1 1 3 2 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 1 1 3 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 5 1 1 2 2 2 2 1 2 7 5 2 2 4 5 3 3 1 2 3 10 15 4 2 5 13 19 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 2 1 2 7 6 4 4 12 7 2 1 2 1 1 1 2 1 1 1 2 1 10 7 3 1 1 2 2 1 1 2 3 0 1 100 21 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; 1HNMR: 78 77 dd 1H J 12 74 | 76 76 dd 1H J 11 66 | 72 72 dd 1H J 66 75 | 72 72 s 2H | 72 71 m 2H | 62 62 m 2H | 43 43 q 2H J 64 | 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. |
CCCCCC(=O)NC1=C(C2=CCCCC2)CCCC1 | ir: 2 4 9 4 1 2 2 2 1 3 3 2 3 3 2 1 2 2 5 5 2 7 3 2 2 4 5 3 6 5 8 2 2 5 8 5 6 10 30 25 40 38 29 16 7 10 4 4 22 29 14 3 5 11 6 6 9 7 8 0 4 7 4 7 9 13 4 1 3 7 4 3 3 4 8 2 2 3 3 22 18 3 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 2 2 2 8 8 3 2 4 2 1 6 7 13 9 7 10 7 15 16 6 11 8 11 7 3 4 6 4 4 3 2 3 2 3 5 5 2 7 15 10 8 3 4 8 20 19 11 9 91 87 7 7 5 2 7 11 100 62 8 5 1 4 37 7 4 2 2 1 1 2 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 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 1 1 2 1 1 2 2 1 1 1 2 1 1 2 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 2 3 6 14 10 9 4 4 2 3 4 9 17 44 9 14 4 3 3 1 1 2 2 2 1 2 2 2 2 3 4 2 2 3 5 5 7 12 19 44 79 58 14 7 4 5 2 2 2 2 3 1 1 2 1 1 2 2 1 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 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; 1HNMR: 80 80 s 1H | 57 57 m 1H | 24 23 tdd 4H J 14 35 59 | 23 22 t 2H J 82 | 22 21 ddddd 2H J 18 34 45 59 74 | 21 20 m 2H | 18 16 m 11H | 14 12 m 4H | 9 9 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)ON=C1N=C(c2ccc(Cl)cc2)C(C)(C)S1 | ir: 5 5 6 3 4 3 1 2 1 4 4 3 2 2 4 3 3 4 4 7 10 9 10 14 46 28 46 28 7 6 8 3 2 2 2 1 1 2 1 0 0 1 1 0 1 2 1 0 1 1 1 0 5 6 21 49 9 3 1 2 2 1 1 3 5 1 1 2 2 5 1 1 1 1 1 0 1 2 1 1 1 1 1 1 1 1 3 2 2 2 2 2 3 6 2 1 2 1 1 1 1 1 2 3 2 3 4 5 3 2 36 3 2 1 0 2 1 5 4 4 8 9 7 4 19 12 9 13 5 1 1 1 2 0 0 1 2 0 1 2 4 2 28 100 63 37 14 14 9 10 6 2 4 4 1 3 1 1 1 1 1 2 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 1 3 3 6 11 6 15 17 13 8 3 1 4 2 2 1 2 3 4 1 1 1 1 1 1 1 4 3 4 13 25 5 26 17 9 4 3 3 0 1 1 1 0 0 1 1 0 0 1 1 0 1 2 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 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: 75 75 m 2H | 74 74 m 2H | 59 59 q 1H J 49 | 28 28 d 3H J 49 | 17 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(CNC(=O)c2cc(C#CC(C)(C)O)nc3c2cnn3C(C)C)c(=O)[nH]1 | ir: 4 2 4 2 8 4 3 3 5 3 11 10 3 4 3 1 2 2 5 2 3 4 2 6 11 6 4 4 5 3 2 6 4 13 24 6 9 35 9 10 7 3 5 2 11 6 10 17 100 45 29 1 3 16 5 2 5 10 3 3 3 3 2 1 2 4 3 2 11 5 3 0 5 6 7 15 13 16 8 5 9 6 4 5 4 2 4 1 2 2 1 9 6 6 1 2 27 8 5 7 12 11 9 15 8 4 3 2 3 2 1 3 11 3 1 2 7 4 10 6 9 7 9 10 5 4 2 9 9 4 5 5 2 5 13 3 8 1 2 2 2 3 7 53 5 7 8 26 7 41 4 2 2 1 1 1 3 4 59 8 22 20 3 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 4 4 2 1 2 1 2 1 3 2 3 3 7 6 9 8 7 3 11 13 21 3 2 1 1 2 18 8 2 1 1 1 2 1 1 2 2 1 2 5 8 11 35 25 31 5 1 3 3 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 98 97 s 1H | 85 85 s 1H | 82 82 t 1H J 57 | 79 79 s 1H | 60 59 p 1H J 12 | 49 48 hept 1H J 50 | 44 43 d 2H J 57 | 24 24 s 1H | 24 24 d 3H J 13 | 21 21 d 3H J 10 | 15 15 m 12H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=O)Nc1cn2ccc(-c3cccnc3)cc2n1 | ir: 7 7 5 6 7 22 13 12 22 11 45 8 10 11 9 8 3 9 17 6 2 2 1 1 2 5 4 2 2 1 2 1 1 4 1 1 1 2 2 2 2 1 3 3 3 5 6 8 11 10 3 9 20 100 12 10 33 13 16 22 4 4 1 2 12 15 3 3 2 2 1 3 3 3 14 11 7 10 1 6 8 1 1 1 2 10 4 12 24 6 7 3 3 1 0 1 1 1 1 4 2 1 1 2 4 1 7 5 5 4 4 8 16 21 11 8 17 21 12 8 9 24 4 24 12 7 8 24 3 3 3 1 1 2 4 1 1 1 2 1 2 6 10 18 32 14 15 5 24 28 19 19 52 59 9 7 5 6 7 7 2 1 2 1 0 1 1 6 1 2 2 1 3 3 3 7 2 2 2 2 1 1 1 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 1 0 0 1 0 1 1 1 0 1 1 1 0 1 2 2 2 5 3 1 1 2 3 1 7 5 6 2 5 11 8 37 47 81 31 29 27 14 23 48 36 10 7 1 2 3 2 1 0 1 1 1 2 1 1 2 8 17 24 66 23 17 15 4 6 2 2 1 1 1 3 3 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; 1HNMR: 90 89 d 1H J 71 | 89 89 s 1H | 88 87 t 1H J 17 | 87 87 ddd 1H J 15 26 49 | 78 78 m 1H | 78 78 s 1H | 77 77 d 1H J 17 | 74 73 m 2H | 65 64 t 1H J 38 | 33 32 qd 2H J 37 61 | 12 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)C(=O)OCCC(=O)C=Cc1ccccc1 | ir: 18 13 6 7 7 3 0 7 20 21 4 7 8 8 5 11 10 35 24 12 6 3 6 6 5 4 4 6 10 8 19 10 8 8 5 4 4 4 9 10 19 50 7 27 8 1 4 4 6 1 2 4 3 0 2 4 2 1 3 4 2 1 4 8 8 3 7 13 8 19 9 4 6 7 12 13 10 5 12 28 37 40 9 6 2 3 5 12 14 7 8 6 2 5 11 53 17 7 10 6 1 17 11 4 1 4 9 5 2 11 10 11 4 4 5 3 2 3 7 4 4 7 7 7 15 5 4 17 11 21 33 22 19 16 6 12 31 16 6 5 10 21 43 59 30 19 23 30 87 27 8 3 7 7 3 1 3 6 3 0 2 4 2 0 2 4 5 1 2 4 2 0 2 3 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 3 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 1 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 3 3 1 1 3 3 1 3 3 3 3 3 4 4 5 5 9 7 2 4 8 23 19 12 23 35 44 48 100 32 30 18 22 9 5 4 5 8 8 4 4 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 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 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 76 75 m 2H | 76 75 m 1H | 74 73 m 3H | 68 67 dt 1H J 10 161 | 59 58 dd 1H J 10 20 | 56 56 dq 1H J 15 27 | 43 43 t 2H J 64 | 29 28 td 2H J 9 64 | 20 19 t 3H J 12 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccnc1-c1cn2c(n1)-c1cc(Br)ccc1OCC2 | ir: 3 2 1 2 1 2 5 11 4 3 2 2 2 3 2 5 3 2 4 2 2 1 1 2 2 1 3 7 3 2 1 4 5 6 9 5 21 21 6 16 5 14 5 12 4 0 7 2 2 1 3 2 3 2 29 5 4 1 3 12 25 4 4 8 10 6 8 25 16 13 3 4 2 2 9 3 2 2 5 3 2 3 28 10 7 1 4 4 6 5 6 5 1 2 4 7 2 2 2 2 1 5 4 2 9 2 2 2 1 4 5 7 7 3 7 2 0 3 7 3 1 26 8 5 3 3 5 11 7 5 14 10 3 100 0 7 6 4 7 6 6 3 5 14 7 32 5 9 6 22 2 3 4 20 9 27 7 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 2 3 3 3 3 2 4 4 6 9 12 44 91 58 10 9 8 4 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 86 85 dd 1H J 21 39 | 78 78 d 1H J 26 | 78 77 ddt 1H J 8 16 83 | 75 75 t 1H J 9 | 74 74 dd 1H J 25 89 | 73 72 dd 1H J 39 76 | 69 69 d 1H J 89 | 43 43 t 2H J 45 | 42 42 td 2H J 9 45 | 26 26 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccnc1C1CC(OCc2ccccc2)CC(c2ncccc2C)N1CCc1cnc[nH]1 | ir: 2 2 2 3 2 2 5 5 7 6 3 5 2 2 2 5 2 2 2 2 1 3 6 2 2 7 2 2 6 5 20 10 7 12 4 5 4 3 10 9 20 6 2 8 5 4 5 3 2 7 2 1 3 5 8 2 9 28 8 6 10 0 10 9 11 10 9 10 8 7 13 8 6 5 9 15 14 5 6 1 2 2 2 4 9 3 6 42 16 24 9 11 6 6 10 12 16 10 6 20 6 6 7 12 6 9 28 18 9 7 11 18 6 7 7 5 7 16 9 6 6 7 4 10 5 4 5 5 10 7 8 12 8 5 19 20 12 2 3 4 3 4 10 20 9 6 15 17 4 3 1 4 3 2 2 2 1 1 1 2 1 1 1 1 3 1 1 2 2 19 1 1 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 2 1 2 2 2 3 3 5 4 4 5 9 15 9 5 7 5 4 3 18 24 57 60 11 100 43 95 33 2 10 4 5 5 3 9 11 5 4 2 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 dd 2H J 21 43 | 77 76 m 2H | 74 74 dd 1H J 18 59 | 74 73 m 5H | 72 72 dd 2H J 43 80 | 67 66 dt 1H J 9 17 | 46 45 d 2H J 7 | 43 42 t 2H J 68 | 41 41 p 1H J 61 | 32 31 dt 1H J 55 119 | 31 30 dt 1H J 54 119 | 29 28 m 2H | 24 23 m 8H | 21 21 ddd 2H J 60 68 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[N-]=[N+]=NCc1c[nH]cn1 | ir: 8 4 1 5 8 4 8 6 6 6 6 5 7 3 3 4 5 2 0 4 5 2 1 4 6 2 2 13 10 5 6 9 28 98 12 5 10 2 3 11 4 1 3 4 4 1 2 7 6 1 9 28 5 4 4 9 5 1 4 6 4 1 3 6 4 2 8 9 7 4 6 10 6 2 5 6 3 2 4 4 2 1 4 4 1 1 4 4 2 12 8 7 22 16 7 6 2 2 5 4 1 2 5 4 0 3 6 4 8 3 6 3 0 2 5 2 0 3 6 4 2 5 13 21 10 9 9 5 1 4 6 3 2 5 12 20 18 13 7 2 1 10 8 3 39 5 6 2 2 6 5 2 19 5 6 3 3 4 4 1 2 4 3 0 2 4 2 0 2 4 2 0 2 5 2 0 3 5 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 3 3 1 1 4 4 2 10 5 4 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 5 1 3 4 3 1 3 5 6 1 4 5 6 5 8 100 14 5 6 5 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 7 27 8 5 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1; 1HNMR: 77 76 dd 1H J 17 60 | 72 72 ddt 1H J 9 18 45 | 63 63 dd 1H J 44 60 | 48 48 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)C(=O)n1cc(C=O)c(S(=O)(=O)c2cccc(Cl)c2C)n1 | ir: 9 10 8 10 4 14 8 15 24 10 6 11 11 6 8 8 8 30 16 8 6 27 5 4 4 10 8 3 1 4 5 6 9 6 6 9 3 6 3 7 8 10 7 3 9 10 40 25 15 16 11 4 2 5 3 1 3 15 4 5 3 5 5 5 35 21 59 16 12 12 5 2 3 10 8 4 5 4 3 3 5 4 8 100 22 5 3 8 4 6 20 67 10 10 4 2 6 5 0 3 8 3 4 4 10 21 7 17 13 14 10 4 4 5 3 8 11 5 14 9 8 4 2 4 9 15 7 18 7 3 6 12 6 5 14 10 6 13 8 11 19 4 3 3 6 5 3 4 4 6 48 27 6 2 2 8 5 4 2 3 4 2 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 5 2 4 5 4 2 4 4 4 4 5 4 6 7 31 12 11 74 8 7 14 29 8 7 8 5 4 8 2 2 3 3 2 1 3 3 2 2 3 3 2 1 2 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 100 99 s 1H | 82 82 s 1H | 79 79 dd 1H J 12 85 | 75 74 t 1H J 82 | 74 74 dd 1H J 13 79 | 35 34 q 4H J 67 | 26 26 s 2H | 12 12 t 6H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1nc(C(=O)O)c(OCc2ccccc2)c(=O)n1C | ir: 1 2 3 3 3 5 7 5 1 5 6 5 2 7 13 6 20 16 3 19 54 100 62 11 6 5 5 2 4 10 16 17 7 4 3 1 4 5 6 25 31 2 3 2 5 8 9 9 17 9 4 1 1 2 2 1 2 2 2 0 2 3 1 1 3 2 2 5 8 6 4 2 4 7 16 16 7 52 45 5 2 3 2 3 4 2 12 12 9 7 2 1 3 3 4 7 10 10 3 2 2 1 1 1 2 1 0 1 2 1 0 1 2 2 1 2 3 2 2 2 3 7 7 5 5 4 11 9 6 23 26 5 4 4 2 14 4 1 2 2 2 1 3 10 5 1 1 1 29 22 5 4 2 1 1 2 1 0 1 10 7 1 1 1 1 0 1 2 1 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 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 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 3 1 1 1 1 1 2 2 1 1 1 2 2 5 9 7 6 26 18 6 3 0 1 3 1 2 13 46 13 1 1 2 1 0 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 1 2 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 73 m 5H | 73 73 m 1H | 52 52 s 2H | 43 43 q 2H J 62 | 36 36 s 3H | 14 13 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C[C@H](NC(=O)c1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12)C(=O)O | ir: 4 4 4 7 15 8 4 3 2 7 4 7 9 11 10 9 4 3 8 11 27 55 20 9 17 11 10 19 8 6 8 17 11 6 3 1 3 6 15 6 40 37 10 9 11 9 10 29 14 7 4 3 1 1 1 5 4 7 5 4 2 3 6 9 4 3 4 5 3 3 3 7 6 1 2 4 8 11 13 15 9 5 3 4 6 11 23 17 22 5 3 1 2 1 3 3 2 2 3 6 12 3 3 4 19 8 8 6 4 5 6 4 1 6 8 8 4 7 5 5 8 13 8 19 11 5 5 7 3 1 3 7 9 9 8 11 20 2 6 9 39 11 15 100 14 35 21 13 3 1 1 3 3 11 7 3 1 0 1 5 25 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3 3 6 4 9 3 13 24 23 9 8 9 7 6 54 13 9 31 5 0 1 1 3 5 5 6 59 72 14 14 7 52 16 36 9 2 5 3 1 3 2 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 82 | 78 77 dd 1H J 12 78 | 77 76 m 1H | 74 72 m 5H | 72 71 dq 1H J 8 70 | 58 57 d 1H J 51 | 48 47 dt 1H J 46 55 | 44 43 dt 1H J 71 83 | 40 40 dt 1H J 64 75 | 32 32 m 1H | 31 30 dh 1H J 57 75 | 29 28 m 2H | 27 26 ddd 1H J 46 64 134 | 19 18 ddd 1H J 70 79 136 | 18 16 dtt 1H J 65 80 130 | 16 15 ddd 1H J 70 79 136 | 11 11 d 3H J 57 | 9 9 d 3H J 66 | 9 8 d 3H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCC=Cc1ccncc1 | ir: 8 4 1 5 8 9 9 12 14 13 30 17 10 11 4 12 7 7 5 8 10 4 5 6 9 5 5 9 10 19 42 17 14 12 13 13 25 16 15 15 9 4 10 14 17 9 8 9 14 14 6 8 4 1 5 11 5 1 5 8 4 0 7 23 8 2 6 7 8 6 9 22 55 94 25 16 13 4 7 6 6 4 9 8 4 3 6 7 7 21 8 8 4 6 5 6 5 4 6 6 9 17 56 37 8 7 15 9 7 14 14 25 4 13 16 11 3 13 14 31 49 41 21 17 7 9 7 4 3 5 8 5 3 5 6 5 12 7 6 3 4 5 6 6 9 23 15 29 22 11 11 3 5 10 19 6 5 6 5 9 14 75 67 10 7 9 4 1 4 6 4 1 4 6 4 1 4 6 3 1 4 6 3 1 4 5 3 2 4 5 3 2 5 5 3 2 5 5 2 2 5 5 2 3 5 5 2 3 5 4 2 3 5 4 2 3 5 4 1 3 6 4 1 3 6 4 1 3 6 3 1 4 6 3 1 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 5 5 2 2 5 5 2 3 5 5 2 3 6 5 3 4 9 6 6 9 13 10 5 6 9 8 8 13 39 62 44 100 65 88 38 19 10 8 7 5 6 4 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2; 1HNMR: 86 86 m 2H | 73 73 dd 2H J 9 47 | 65 64 dq 1H J 9 150 | 62 61 dtt 1H J 10 57 150 | 23 22 tdd 2H J 13 56 79 | 15 14 m 2H | 13 12 m 10H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCC(=O)OC(=O)OCC | ir: 14 9 18 20 20 11 25 6 8 14 10 8 6 3 1 4 3 2 1 2 3 3 4 3 3 1 0 2 2 0 1 2 2 1 1 3 3 2 1 4 4 4 2 3 2 1 1 3 3 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 2 4 7 4 1 0 2 2 1 0 2 2 0 1 2 2 1 1 3 2 1 1 2 3 0 1 2 3 1 2 4 8 37 4 4 4 2 2 3 4 2 15 9 6 40 18 16 16 17 11 8 6 6 3 9 3 14 6 3 2 1 3 8 5 1 3 5 3 1 5 5 3 8 8 10 100 64 5 7 6 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 3 4 5 7 7 10 4 5 4 4 2 0 5 15 13 5 6 4 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 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0; 1HNMR: 43 42 q 2H J 65 | 25 25 t 2H J 85 | 17 16 tt 2H J 74 86 | 14 12 m 11H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCCNc1ccc(CCCCNC(=O)OCc2ccccc2)cc1 | ir: 10 10 5 3 3 5 3 5 7 5 7 3 3 5 4 4 2 3 3 2 1 5 5 9 24 33 35 28 23 11 9 10 8 6 1 4 3 4 2 8 5 2 1 1 1 1 1 1 1 0 1 3 3 10 10 14 2 4 1 1 0 1 1 1 2 1 1 1 2 2 4 2 2 2 1 1 1 1 1 0 1 0 0 0 0 0 0 1 7 6 1 1 1 1 1 3 5 11 5 3 2 1 1 2 6 12 5 3 3 3 4 3 5 5 4 2 2 3 3 4 7 8 4 9 5 4 4 5 2 2 3 3 2 2 1 8 3 6 2 4 5 4 15 35 25 29 11 11 8 57 16 19 2 7 2 2 1 1 1 0 1 1 1 14 2 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 1 1 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 1 1 1 2 2 2 1 1 1 1 1 0 3 13 13 4 13 29 13 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 4 11 18 87 100 38 15 8 2 2 1 1 0 0 1 1 0 1 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; 1HNMR: 74 73 m 6H | 71 70 dt 2H J 9 77 | 66 65 m 2H | 57 56 m 1H | 51 51 s 2H | 48 48 t 1H J 55 | 44 44 m 1H | 34 34 m 4H | 31 30 q 2H J 54 | 26 26 tt 2H J 9 77 | 16 15 m 4H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@@H]1c2cc([N+](=O)[O-])ccc2CC[C@H]1O | ir: 2 2 0 2 4 3 7 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 1 1 1 1 1 9 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 7 3 19 5 10 4 2 3 5 8 12 3 4 4 2 8 14 16 4 2 9 11 10 6 16 20 9 13 3 4 3 2 2 3 14 29 6 5 9 10 7 3 2 4 1 2 2 0 1 2 2 0 1 2 2 0 1 2 4 0 1 1 1 1 3 5 2 2 1 5 6 9 7 4 8 2 3 7 4 27 21 5 3 1 1 2 1 1 1 1 2 2 2 1 0 1 2 5 2 1 2 3 1 1 1 1 1 4 1 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 3 3 2 3 3 3 1 1 2 2 2 2 6 3 2 10 34 9 7 3 2 4 4 24 34 6 4 3 4 6 7 9 9 8 4 3 3 2 100 25 2 2 2 1 3 1 1 1 2 0 2 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 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: 82 82 dd 1H J 7 22 | 80 79 dd 1H J 22 86 | 74 73 dt 1H J 9 86 | 44 43 m 1H | 39 38 m 1H | 35 34 d 1H J 55 | 30 29 dddd 1H J 9 64 92 146 | 29 28 dddd 1H J 7 64 90 146 | 26 26 d 2H J 68 | 22 21 dddd 1H J 35 64 90 139 | 20 19 ddt 1H J 63 92 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCc2nc(C(=O)O)sc2C1 | ir: 3 3 3 4 5 8 6 6 6 5 9 12 17 11 8 11 13 4 5 5 27 34 53 4 3 4 3 3 2 3 4 2 2 3 3 2 2 2 3 5 2 3 2 2 2 3 2 3 2 3 2 2 2 3 2 2 3 3 2 2 2 6 3 2 3 3 2 2 2 4 2 2 4 10 2 4 20 8 21 12 3 2 5 4 4 6 10 6 5 3 3 3 3 3 2 2 2 2 3 2 2 2 3 3 3 4 3 2 2 2 2 2 4 8 9 11 10 4 11 12 7 11 8 6 4 10 6 3 4 5 8 8 4 4 19 14 5 5 7 3 3 2 3 11 4 2 2 3 2 2 33 35 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 4 3 3 3 3 3 2 2 5 4 6 14 6 4 2 2 3 2 2 2 3 2 0 100 73 17 4 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 46 46 s 2H | 38 38 m 2H | 28 27 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Nc1nc(Cl)cc2ccn(C)c(=O)c12 | ir: 5 6 6 9 11 8 7 6 5 7 7 6 5 16 11 6 6 12 10 6 6 8 8 7 16 9 9 7 9 15 22 31 31 9 8 6 7 8 13 9 6 7 7 5 6 7 9 0 83 9 11 7 7 6 6 6 6 6 6 14 6 7 6 6 7 15 14 8 6 6 6 7 7 7 8 8 8 6 6 6 6 6 5 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 8 6 6 8 14 6 7 7 7 7 9 27 7 6 7 7 6 7 13 17 10 10 6 7 8 8 8 6 8 10 8 8 7 8 6 7 11 6 7 6 8 34 22 8 7 7 28 18 7 6 5 7 10 28 40 14 8 7 7 7 9 100 10 9 82 11 6 4 5 7 6 4 6 7 6 5 6 6 6 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 6 6 6 6 6 7 6 6 6 7 6 8 9 8 16 7 11 9 11 8 7 9 7 6 6 6 6 6 7 8 5 5 6 7 6 6 8 14 25 28 31 27 9 20 9 7 6 6 6 6 6 7 7 6 5 6 6 6 5 5 6 6 5 6 6 6 5 5 6 6 5 6 6 5 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6; 1HNMR: 77 77 dq 1H J 10 77 | 74 74 d 1H J 75 | 72 72 s 1H | 69 69 d 1H J 75 | 43 42 dp 1H J 60 75 | 36 35 d 3H J 9 | 13 12 d 6H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(Cl)cc1)OC(CN1CCOCC1)C(F)(F)F | ir: 3 4 3 2 2 2 1 1 5 6 20 7 5 7 2 1 1 1 1 1 1 2 6 2 3 2 4 13 11 9 3 2 1 1 2 2 3 2 1 2 3 12 7 10 81 5 7 4 3 3 5 6 5 22 13 33 23 4 3 4 2 3 4 2 2 4 11 2 2 5 3 18 28 5 7 23 5 3 1 1 4 15 9 4 4 3 13 4 3 5 3 2 4 2 2 3 10 27 4 7 5 8 10 25 22 8 4 2 2 2 1 1 2 3 10 5 5 6 2 2 2 2 3 5 5 6 2 3 2 2 2 1 1 1 2 1 1 2 2 1 1 6 37 3 1 6 10 16 30 100 18 12 10 81 3 7 3 0 1 3 1 3 11 5 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 1 9 4 3 4 13 14 16 27 27 7 13 9 4 4 2 1 2 1 4 2 2 2 2 3 1 2 2 2 3 4 7 33 91 2 3 2 1 1 2 1 1 1 1 1 1 1 1 1 3 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; 1HNMR: 75 75 s 1H | 74 73 d 4H J 11 | 54 52 qt 1H J 68 81 | 37 36 m 4H | 32 31 ddq 1H J 26 70 120 | 30 29 m 1H | 28 27 m 2H | 27 26 dt 2H J 45 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2ccc3c(c2)COC3=O)c(OC)c1OCC(C)C | ir: 7 4 4 6 7 4 0 5 7 2 0 5 7 3 0 5 7 3 2 4 7 8 8 7 8 5 1 7 13 10 9 7 6 3 5 5 5 1 4 6 7 16 21 58 9 3 4 8 5 1 3 7 6 7 24 21 11 4 4 7 12 7 36 30 3 6 15 14 7 7 9 17 7 7 7 11 4 2 6 11 5 1 8 7 2 2 5 5 2 3 6 5 1 5 8 5 2 3 12 24 5 9 7 4 2 3 9 4 1 6 8 5 1 5 7 6 5 11 70 11 3 6 9 6 8 18 17 6 1 4 6 4 3 5 7 7 46 7 7 3 3 6 6 3 2 6 7 1 2 16 8 8 8 44 16 3 3 6 10 3 3 7 5 27 3 6 4 0 3 6 3 0 3 6 3 0 3 6 3 0 4 6 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 5 5 1 2 5 4 1 2 5 4 1 2 5 4 1 2 5 4 1 3 5 3 0 3 6 3 0 3 6 3 0 3 6 3 0 3 6 3 1 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 4 5 2 2 5 4 1 2 5 4 1 2 5 4 3 4 6 4 1 3 7 4 2 3 8 8 2 6 12 26 3 26 100 38 14 9 6 4 3 4 5 4 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1; 1HNMR: 80 80 d 1H J 83 | 77 76 dt 1H J 8 20 | 76 75 dd 1H J 22 84 | 72 72 d 1H J 86 | 68 68 d 1H J 86 | 53 53 d 2H J 9 | 39 38 m 5H | 35 35 s 2H | 20 19 dtt 1H J 51 72 144 | 10 10 d 7H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1Cc2c(n(-c3ccc(F)cc3)c3ccc(F)cc23)C1 | ir: 3 4 5 7 68 20 15 4 5 3 4 5 6 5 4 3 3 3 3 5 3 4 3 3 2 2 3 2 2 2 4 2 2 2 3 2 3 3 2 2 2 3 4 3 7 3 3 3 3 2 4 7 5 19 46 18 3 5 16 0 8 3 7 2 3 4 4 26 13 10 5 2 5 4 3 11 13 3 3 2 3 3 2 3 3 2 15 6 5 3 2 3 3 3 3 9 4 5 2 2 3 7 2 4 3 3 2 3 3 6 4 15 4 4 3 4 5 9 10 8 6 3 2 6 11 8 3 3 3 7 5 3 6 48 11 2 1 3 8 3 3 5 3 2 2 6 3 2 7 28 4 19 7 16 3 3 3 5 3 2 2 3 4 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 3 3 3 4 8 3 2 3 5 3 3 4 8 7 8 11 100 35 8 4 3 4 3 3 2 2 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 75 75 dd 1H J 47 79 | 74 73 m 2H | 72 70 m 4H | 47 47 s 2H | 44 44 s 2H | 42 42 q 2H J 65 | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCNC(=O)/C=C/c1ccc2cc[nH]c2c1 | ir: 4 5 4 14 13 11 2 3 4 3 9 4 3 3 1 3 1 2 3 7 10 29 19 33 30 5 2 4 6 3 4 9 13 14 5 9 16 10 15 9 5 4 4 5 4 3 2 3 3 1 1 4 6 12 13 6 6 3 2 6 2 2 3 5 8 5 10 3 4 2 7 4 2 2 1 2 3 3 6 53 24 22 11 4 1 0 3 2 2 1 9 6 10 5 3 3 2 5 6 17 36 100 21 6 4 3 5 4 0 5 5 9 7 9 12 4 6 8 7 8 11 5 7 9 6 7 6 3 5 6 7 18 20 22 17 4 8 8 9 6 9 40 26 47 55 25 99 32 65 11 4 5 5 12 42 48 13 5 4 2 5 5 2 1 1 1 4 5 5 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 2 1 1 1 1 1 1 2 1 1 1 2 1 0 1 1 2 2 2 4 2 2 3 3 2 1 1 4 4 1 15 18 26 29 28 39 26 14 25 36 15 4 3 3 2 2 3 3 3 3 3 3 2 2 4 10 27 38 56 75 63 37 69 38 13 11 3 5 2 3 2 2 2 1 2 2 1 1 2 1 1 1 2 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 93 93 d 1H J 68 | 79 78 m 1H | 77 77 d 1H J 22 | 76 76 m 1H | 76 75 m 1H | 75 74 dd 1H J 30 66 | 67 66 m 1H | 66 65 d 1H J 161 | 63 62 t 1H J 49 | 32 31 q 2H J 50 | 16 15 qt 2H J 51 73 | 9 8 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1Cc2c(F)cccc2N1C(=O)Cc1nc(N2CCOCC2)c(Cl)c(=O)[nH]1 | ir: 15 6 3 3 4 12 15 28 71 25 18 7 3 8 9 6 21 7 17 3 5 14 6 12 4 21 17 9 8 31 58 37 31 82 9 13 7 10 18 22 29 66 46 19 16 21 9 60 70 12 22 14 16 9 9 9 3 2 1 5 3 5 2 3 6 4 2 3 3 3 4 5 10 2 17 8 2 1 5 76 7 7 15 11 8 3 3 16 13 9 3 4 6 5 6 4 14 12 35 15 19 2 2 6 14 8 5 3 3 2 5 12 12 8 3 7 17 7 14 6 5 8 13 11 10 8 3 5 13 8 9 8 4 8 18 20 5 8 9 24 31 40 18 7 3 10 40 85 100 15 10 31 65 77 48 29 35 12 29 0 1 3 1 1 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 3 3 3 6 6 14 14 11 8 5 7 3 10 5 46 46 24 27 38 15 11 11 4 8 26 52 70 41 89 27 3 1 2 1 1 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 td 1H J 51 77 | 71 71 dd 1H J 12 76 | 70 70 ddd 1H J 12 81 102 | 47 46 dqd 1H J 62 73 82 | 39 38 m 4H | 37 37 m 4H | 37 36 d 2H J 53 | 30 29 ddd 1H J 47 61 148 | 28 27 ddd 1H J 46 81 148 | 14 14 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(-c2cccc(OC)c2)cc1C(=O)O | ir: 1 1 1 2 1 1 1 1 2 2 1 1 1 2 2 3 2 3 10 3 3 24 100 5 2 2 5 1 0 1 2 1 1 1 1 1 3 0 1 1 0 1 0 0 1 1 4 23 2 1 1 0 1 9 5 2 2 2 3 0 0 1 3 0 0 2 2 5 3 1 0 0 2 3 4 8 4 4 8 8 9 4 2 1 2 1 1 2 5 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 1 2 1 3 3 3 1 1 2 2 1 0 1 1 1 0 0 0 0 0 0 1 1 2 1 10 2 6 1 1 1 18 20 1 5 3 1 1 1 1 2 1 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 1 0 0 1 1 1 0 3 3 6 16 8 6 2 1 1 1 1 1 19 82 11 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; 1HNMR: 84 84 d 1H J 22 | 76 75 dd 1H J 22 86 | 74 73 m 2H | 73 72 t 1H J 21 | 70 70 d 1H J 85 | 70 69 dt 1H J 20 73 | 42 41 q 2H J 63 | 38 38 s 2H | 15 15 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)Nc1ccc2[nH]nnc2c1 | ir: 1 1 2 2 0 1 1 1 1 4 18 10 0 1 2 1 2 3 6 10 22 22 3 2 2 7 13 17 7 11 17 13 3 3 2 3 7 4 1 1 1 2 2 1 1 3 2 2 5 22 25 27 25 9 16 20 16 5 3 1 1 2 1 3 2 2 1 25 22 3 3 5 5 10 4 1 1 1 1 1 1 2 1 2 14 12 1 2 4 5 20 27 8 1 4 2 1 1 0 1 3 14 5 15 45 3 3 9 20 2 1 1 0 1 1 1 0 1 2 8 2 1 1 2 2 5 5 3 2 1 6 4 1 1 14 2 1 1 1 1 1 1 1 9 15 18 17 47 57 17 3 2 2 2 11 24 24 33 3 5 14 15 4 1 8 5 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 0 1 1 1 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 2 14 17 2 2 3 2 5 63 10 13 3 7 7 6 20 6 4 3 3 2 1 1 1 1 1 2 6 7 3 5 10 28 93 68 100 27 3 1 2 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 95 95 s 1H | 80 80 d 1H J 82 | 80 79 d 1H J 22 | 77 76 dd 1H J 21 81 | 64 63 dd 1H J 107 162 | 60 59 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(OCC)C(Nc1nc(C)cs1)P(=O)(OCC)OCC | ir: 6 4 7 5 12 7 4 12 14 27 10 7 11 44 29 17 8 11 12 12 15 4 4 4 2 4 3 1 3 3 4 5 9 14 15 7 10 5 8 22 13 20 13 8 23 8 1 4 1 3 2 6 4 3 7 7 8 8 18 1 10 5 3 3 4 9 32 22 15 5 11 10 8 80 90 43 38 80 14 19 31 100 70 42 5 4 5 3 3 3 2 3 2 6 8 5 4 3 5 18 14 8 6 2 3 3 4 3 2 3 1 6 5 5 10 3 5 4 5 10 25 33 21 29 29 10 11 4 1 11 8 3 1 1 2 2 0 1 1 1 0 1 3 3 4 13 9 19 7 8 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 2 4 3 3 2 2 1 4 3 2 10 12 8 5 6 12 13 8 37 9 5 4 4 2 3 3 1 1 1 1 1 0 1 1 0 0 0 1 1 2 4 4 10 7 5 18 23 9 4 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 67 67 d 1H J 101 | 62 62 s 1H | 44 43 td 1H J 102 115 | 42 40 m 9H | 22 21 s 2H | 13 13 m 12H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nccc2c1OCC2N | ir: 2 2 1 1 1 1 1 1 2 2 1 2 2 3 4 2 5 10 4 3 5 4 2 2 2 2 2 1 2 2 2 2 6 4 2 2 2 3 8 2 2 1 2 2 2 2 3 3 4 2 2 2 2 2 2 4 3 2 2 3 5 16 4 3 2 0 7 100 12 8 7 8 4 7 5 4 1 3 17 2 8 5 2 3 2 2 2 2 2 3 2 2 3 12 2 2 3 2 2 2 2 4 5 3 2 2 2 3 2 2 1 2 2 2 2 4 11 2 2 4 8 4 13 6 5 5 4 5 4 3 9 19 23 54 19 2 3 2 2 7 2 1 1 2 2 1 2 3 9 2 7 16 2 1 1 2 2 4 3 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 2 2 2 2 2 2 2 4 2 2 3 3 3 2 2 2 2 2 2 2 3 4 6 5 7 8 13 7 4 3 5 3 10 26 12 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 78 d 1H J 49 | 71 70 m 1H | 47 47 m 1H | 45 44 dd 1H J 24 119 | 42 42 dd 1H J 24 119 | 40 40 s 3H | 37 36 d 2H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC(C)(C)C(O)/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(OC(=O)CCC)C[C@H]1O | ir: 17 9 11 6 4 5 5 5 5 4 8 5 8 4 3 2 2 4 4 5 4 3 6 1 3 3 3 3 3 4 2 2 2 5 3 5 3 4 7 4 5 5 7 5 3 5 4 3 2 2 2 3 4 4 2 2 3 5 2 7 8 4 5 2 8 8 5 3 3 2 7 5 8 10 12 17 19 24 9 4 4 8 5 11 8 36 74 89 40 18 8 11 6 4 8 2 8 4 6 10 8 7 7 4 5 6 7 12 19 12 15 22 19 5 5 8 23 9 19 21 21 14 6 11 12 9 6 9 6 13 7 22 10 9 15 6 3 4 3 3 3 6 17 39 53 10 19 6 3 2 4 2 2 1 1 2 2 1 1 2 2 1 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 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 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 1 1 1 2 2 1 1 1 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 5 6 4 8 13 10 2 7 9 8 14 15 11 62 19 11 10 7 1 3 5 3 0 57 100 12 9 3 0 3 3 1 0 2 3 1 1 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 58 57 dddd 1H J 9 17 75 167 | 57 56 ddd 1H J 18 63 168 | 42 41 qdd 1H J 18 36 55 | 39 38 dddt 1H J 12 27 56 63 | 37 36 s 2H | 36 36 d 1H J 57 | 32 32 d 1H J 60 | 32 31 m 1H | 28 28 m 1H | 28 27 m 1H | 28 27 ddd 1H J 13 31 157 | 25 24 ddd 1H J 18 53 158 | 24 24 t 2H J 71 | 23 22 t 2H J 85 | 17 16 m 6H | 15 14 m 3H | 14 12 m 7H | 10 10 d 3H J 14 | 10 9 d 3H J 15 | 10 9 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1ccc(NC2CCN3CCCC2C3)nc1 | ir: 7 12 15 5 5 4 5 6 10 4 4 9 35 12 8 9 9 6 5 4 5 5 14 6 6 3 13 5 5 3 3 6 6 0 100 14 5 5 14 4 4 5 6 6 6 7 4 4 8 3 5 5 11 33 11 9 3 4 4 3 4 6 4 5 5 4 3 3 4 24 8 3 3 4 3 4 6 4 4 4 4 22 8 26 6 3 3 3 3 9 3 4 5 5 3 3 4 15 7 11 6 4 3 4 4 5 7 16 7 7 5 7 21 15 8 6 6 5 14 8 6 6 3 4 5 4 5 7 7 9 8 7 6 5 4 5 5 8 55 6 24 11 6 4 3 3 3 4 3 11 21 2 34 4 5 6 4 1 8 60 25 10 5 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 3 4 4 6 5 5 4 7 5 6 3 18 11 17 10 21 10 5 4 7 5 4 3 4 3 3 4 4 3 3 4 6 4 3 4 5 7 8 28 38 91 16 5 5 6 5 3 3 4 3 3 4 4 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; 1HNMR: 82 81 d 1H J 18 | 78 78 dd 1H J 20 79 | 69 68 d 1H J 78 | 54 53 d 1H J 71 | 37 36 tt 1H J 46 72 | 30 29 m 2H | 28 27 ddd 1H J 58 84 128 | 27 26 m 3H | 23 22 dddd 1H J 32 52 67 84 | 22 21 dddd 1H J 46 57 84 128 | 19 15 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccccc1NC(=O)c1ccc2ccccc2c1O | ir: 2 4 3 4 1 2 3 2 2 3 3 4 4 5 4 3 5 8 4 2 2 2 2 1 1 2 4 2 2 2 2 1 1 2 3 1 2 2 2 3 5 9 11 25 19 100 45 11 8 9 14 5 6 6 3 17 4 2 2 2 3 4 3 1 1 2 1 1 1 3 2 1 2 3 4 14 10 5 2 1 1 2 3 4 6 6 20 5 18 6 2 1 2 2 3 1 2 3 12 2 2 1 1 2 4 8 6 3 2 1 1 2 3 1 3 1 1 2 2 3 2 2 2 1 1 2 2 2 2 14 3 2 2 3 13 6 3 10 38 3 3 2 1 1 2 2 5 13 12 12 11 3 18 10 4 12 4 3 2 4 4 2 1 2 1 0 1 5 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 2 2 4 5 5 16 38 25 8 7 2 2 2 2 2 7 4 1 1 1 2 1 1 1 1 1 1 2 3 6 6 12 29 15 6 5 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 91 s 1H | 84 83 m 1H | 79 78 m 1H | 78 78 m 1H | 78 77 d 1H J 88 | 76 75 m 3H | 71 70 m 2H | 70 69 m 1H | 41 41 q 2H J 62 | 14 14 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1OC(CCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC12CCCC2 | ir: 21 9 9 12 3 9 20 14 16 9 8 5 6 7 6 4 6 6 5 4 5 5 5 4 5 4 4 5 8 11 9 5 6 7 11 14 65 24 8 3 7 7 5 5 4 5 5 3 4 5 5 4 7 31 38 10 11 6 10 11 16 5 5 10 17 8 24 14 10 5 7 4 7 20 8 7 5 6 5 11 44 15 28 37 15 5 8 38 10 9 9 5 7 6 5 9 12 10 12 100 42 6 15 8 9 15 11 6 18 17 23 15 72 13 11 20 15 8 5 12 9 6 9 10 14 62 11 6 7 7 12 5 6 6 7 5 6 8 8 18 15 37 14 8 21 17 6 4 5 6 22 12 7 6 5 3 4 6 4 0 14 100 8 6 4 2 4 5 4 3 3 4 3 3 4 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 5 6 9 8 8 5 5 6 6 7 7 23 8 11 30 13 8 4 4 4 5 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 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4; 1HNMR: 85 84 dq 1H J 13 25 | 79 79 dq 1H J 16 66 | 68 67 d 1H J 65 | 47 46 p 1H J 45 | 37 36 m 4H | 28 28 s 1H | 28 28 m 2H | 28 28 s 1H | 28 27 dt 1H J 76 122 | 27 26 dt 1H J 77 123 | 22 22 dd 1H J 44 137 | 21 20 m 2H | 20 19 dd 1H J 44 137 | 19 19 m 1H | 19 18 m 1H | 19 18 m 1H | 18 16 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CC(Br)c1ccc(-c2ccccc2)cc1 | ir: 1 1 2 1 1 2 3 2 3 3 5 3 4 3 8 4 4 7 9 4 3 4 2 2 3 3 5 5 3 5 9 6 3 5 7 3 5 4 3 6 15 48 65 5 4 5 3 5 2 3 3 1 5 7 16 31 22 3 8 7 3 3 2 1 3 3 3 2 2 4 14 11 5 3 5 4 3 4 4 5 2 2 1 1 2 3 10 17 19 8 3 1 3 2 3 4 4 4 3 5 7 8 5 9 11 5 2 2 1 2 1 1 2 1 2 2 3 3 2 2 3 3 4 2 4 4 11 11 3 2 2 1 2 1 3 3 5 3 2 2 1 22 50 8 20 11 5 22 14 68 20 16 17 10 3 6 4 1 2 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 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 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 2 3 2 2 1 1 2 2 1 4 7 14 6 2 5 15 31 85 100 44 23 14 4 10 5 4 1 4 4 1 0 1 2 1 0 1 2 1 0 1 2 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 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: 76 76 m 5H | 75 74 m 4H | 74 73 m 1H | 56 56 dd 1H J 8 57 | 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)OC)c1C | ir: 13 16 13 78 39 31 28 26 33 19 6 8 6 4 2 10 6 6 2 4 5 4 3 5 5 2 2 5 6 2 7 16 7 3 8 8 18 9 4 7 8 2 2 4 3 1 3 5 4 1 3 5 3 1 3 6 3 0 4 6 3 2 14 19 11 12 8 24 76 13 6 3 4 7 20 13 14 6 11 14 9 14 10 6 11 4 5 4 4 7 9 4 2 3 4 4 3 5 9 12 4 14 8 10 5 7 10 14 11 10 8 6 11 35 43 42 21 24 17 15 6 13 14 8 7 8 7 13 8 12 5 8 4 4 4 4 3 6 9 8 8 9 7 14 18 13 100 75 4 27 22 18 2 6 4 1 2 5 6 2 2 5 3 2 5 5 3 0 3 5 2 0 2 5 3 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 4 3 2 2 4 4 5 6 6 4 2 3 5 3 2 4 7 5 5 8 9 32 11 27 41 22 7 9 5 4 2 3 4 3 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1; 1HNMR: 74 74 s 2H | 47 46 p 1H J 57 | 39 39 s 5H | 27 27 s 3H | 13 13 d 7H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1C(CN=[N+]=[N-])C1c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C | ir: 2 3 3 3 7 13 3 2 3 1 1 7 1 3 2 3 3 2 3 2 2 2 1 1 1 4 3 2 1 1 2 2 3 51 59 4 5 3 25 9 6 19 23 9 6 8 2 2 2 4 5 2 2 3 19 44 14 5 4 6 12 2 13 5 3 3 3 6 3 2 2 2 2 2 1 2 2 2 1 4 4 1 1 1 1 2 3 2 3 6 3 2 6 11 4 4 7 10 3 2 9 2 3 3 4 3 5 2 1 2 2 2 2 3 2 2 1 3 9 10 24 15 8 2 10 5 3 3 2 8 6 19 7 3 7 36 30 7 11 67 31 8 5 1 2 3 3 6 44 7 15 4 16 20 16 100 5 2 50 5 2 4 64 4 2 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 2 5 3 11 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 3 4 3 1 2 2 4 2 2 2 2 3 4 10 8 21 29 37 27 38 9 4 5 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 1 1 1; 1HNMR: 82 81 d 1H J 92 | 70 69 dd 1H J 7 93 | 40 40 s 2H | 38 37 s 3H | 35 35 dd 1H J 48 99 | 33 32 dd 1H J 48 98 | 29 28 dddt 1H J 14 22 67 93 | 22 21 ddq 1H J 55 64 91 | 20 20 m 1H | 11 10 m 12H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(Cc1cnc2c(Cl)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cn12)C(=O)OC(C)(C)C | ir: 60 27 9 15 28 9 7 13 12 30 5 22 15 6 9 10 9 4 4 5 13 3 2 2 11 5 3 2 2 3 3 3 3 2 3 5 7 13 6 10 13 42 11 6 11 25 15 5 9 5 6 10 9 100 82 52 6 3 5 4 9 17 12 20 8 13 24 16 12 37 10 7 13 5 3 4 12 12 3 3 21 12 9 17 15 13 6 8 12 6 3 2 4 4 10 21 22 36 29 3 7 4 4 11 7 7 35 34 19 9 1 3 3 5 3 22 33 12 18 23 40 40 21 11 18 24 19 17 34 29 48 27 13 10 7 7 6 5 6 2 3 2 3 27 39 14 19 22 16 12 4 9 12 2 1 2 1 1 1 3 4 3 2 2 1 1 1 2 2 0 48 1 2 2 2 2 8 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 2 2 1 1 1 2 2 1 1 2 3 1 2 3 1 3 5 12 10 9 6 5 8 6 6 5 10 5 11 8 12 25 97 34 37 48 18 46 49 10 6 7 4 10 44 4 3 2 2 3 3 1 2 2 1 1 2 7 5 52 41 21 10 4 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 86 s 1H | 85 85 s 1H | 82 81 t 1H J 9 | 76 76 d 1H J 21 | 74 73 dd 1H J 22 82 | 71 71 d 1H J 83 | 48 48 d 2H J 8 | 30 30 s 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@H](O)CO)c2n1 | ir: 9 3 12 11 16 4 3 3 4 2 2 3 2 4 5 3 5 6 11 6 4 4 4 3 2 3 2 5 1 3 2 2 3 1 1 1 2 4 5 14 5 3 2 2 1 1 8 25 3 1 1 2 3 9 8 5 4 1 4 1 5 1 2 2 2 1 1 1 4 6 4 3 2 5 5 2 1 1 1 1 1 1 2 6 7 4 41 7 3 4 4 4 15 6 4 20 11 7 25 7 10 3 0 3 4 2 4 2 4 5 2 2 4 1 2 3 3 2 1 1 3 3 5 3 1 1 4 7 1 1 2 2 2 6 2 1 4 1 1 1 1 1 1 20 5 6 47 30 12 5 1 36 3 0 3 0 2 42 1 4 57 4 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 0 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 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 1 1 1 1 1 2 2 4 2 2 4 8 5 11 100 25 15 4 54 4 1 2 2 1 1 1 1 0 1 1 2 1 2 3 9 3 3 1 2 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 88 d 1H J 68 | 85 84 d 1H J 136 | 84 84 s 2H | 79 79 dd 1H J 16 141 | 74 74 m 1H | 70 69 d 1H J 68 | 52 51 ddtd 1H J 7 18 35 53 | 41 40 d 1H J 55 | 40 39 m 2H | 40 39 s 2H | 38 37 m 2H | 36 36 ddd 1H J 26 44 110 | 36 34 m 2H | 33 32 ddd 1H J 48 69 133 | 23 22 dddd 1H J 35 49 66 121 | 22 19 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1c(C)nc(N(CC)c2c(C)cc(C)cc2C)nc1O | ir: 1 1 2 3 4 4 6 3 3 1 2 2 1 1 2 4 5 7 7 10 16 17 8 2 3 2 1 3 7 3 1 1 1 3 7 3 3 5 10 24 19 14 17 9 2 2 2 1 4 2 1 2 2 3 2 1 1 1 1 10 8 2 3 4 2 2 2 5 13 9 13 3 9 14 10 12 5 1 1 1 1 3 7 7 6 3 1 1 1 1 1 2 7 7 2 1 1 2 2 2 1 1 1 1 1 2 3 5 2 2 3 2 2 2 2 1 3 4 3 4 3 3 2 2 2 2 2 2 4 6 9 4 4 3 3 4 5 3 1 1 1 4 6 9 4 11 8 4 1 9 100 51 32 2 0 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 3 1 1 1 1 2 3 1 1 2 1 1 3 10 7 3 4 17 3 1 1 1 1 1 1 1 1 5 9 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 1 0 0 0 1; 1HNMR: 68 68 s 2H | 42 41 q 2H J 66 | 41 40 q 2H J 82 | 40 39 s 2H | 25 24 s 3H | 23 22 s 3H | 22 22 s 6H | 13 13 t 3H J 82 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1cccc2c1OCCO2)N1CC=CC1 | ir: 1 8 17 2 1 2 8 2 5 4 3 3 0 2 3 1 1 2 3 1 1 5 6 5 48 12 15 7 2 4 4 10 9 6 8 3 53 67 9 98 20 4 4 4 11 10 7 50 24 30 8 4 3 6 8 4 3 2 2 2 2 9 7 8 8 23 19 10 6 3 2 4 5 2 2 5 9 4 1 1 3 5 5 1 2 3 1 2 12 7 8 3 3 3 2 4 5 2 10 17 4 2 1 2 2 2 1 2 3 11 8 3 11 14 22 29 19 12 7 4 4 2 6 24 33 4 3 3 4 2 46 24 3 4 2 10 18 35 41 11 10 6 3 4 6 41 28 4 2 11 18 42 8 2 2 2 5 13 6 8 1 1 1 2 2 1 2 2 2 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 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 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 2 1 1 2 2 1 1 2 2 1 2 3 3 2 5 4 3 3 2 3 4 9 13 19 29 24 100 11 7 6 4 3 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 75 74 dd 1H J 17 83 | 72 71 m 1H | 69 69 dd 1H J 18 82 | 60 60 p 2H J 15 | 44 43 m 4H | 40 40 t 4H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Cc2ccccc2S(=O)(=O)N(C)C)c2c(n1CC(=O)O)CC(C)(C)CC2=O | ir: 8 5 2 16 11 15 23 24 20 21 8 10 20 9 18 57 15 8 7 40 34 92 100 45 11 8 2 6 7 4 2 6 10 5 6 30 15 16 8 7 12 11 60 10 12 25 21 15 6 1 4 14 6 0 8 37 12 12 5 11 11 10 8 15 18 32 12 16 16 6 9 12 3 2 14 14 6 7 18 77 44 32 12 21 47 32 24 93 91 35 67 51 16 8 6 8 3 6 8 7 6 11 12 6 5 4 6 7 1 4 7 4 2 4 9 7 1 9 14 13 25 10 10 9 7 9 15 10 5 7 18 6 8 9 8 5 37 33 43 24 9 15 27 36 37 17 22 10 5 31 19 2 4 9 8 39 11 6 5 9 9 5 4 2 3 5 4 1 3 6 3 0 3 6 3 1 3 6 3 1 3 5 3 1 4 5 3 1 4 5 2 1 4 5 2 2 4 5 2 2 5 4 3 2 5 4 1 2 5 4 1 2 5 4 1 3 5 4 1 3 5 4 1 3 5 3 1 3 6 3 1 4 5 3 1 4 6 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 2 5 4 2 3 5 5 2 7 8 5 3 6 10 16 5 5 5 6 8 12 12 34 20 29 55 28 19 8 9 5 2 5 6 7 32 5 6 3 2 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 2 3 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1; 1HNMR: 78 77 m 1H | 75 74 m 2H | 74 73 m 1H | 50 50 s 2H | 39 38 d 2H J 9 | 28 28 s 6H | 27 27 s 2H | 26 26 s 2H | 22 22 s 3H | 10 10 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C(=O)Nc2ccc3sc(C)nc3c2Cl)c1 | ir: 4 5 3 2 2 2 2 3 1 2 2 2 2 2 2 2 3 3 4 4 6 17 24 3 2 2 2 6 4 2 2 3 3 4 1 5 16 16 7 27 51 21 19 31 10 4 6 12 13 0 3 9 12 8 26 28 10 4 3 2 2 2 6 6 3 7 15 7 9 11 6 4 5 6 2 2 2 3 2 2 2 3 7 3 2 2 2 2 2 1 1 1 3 3 2 2 7 3 3 2 2 2 3 12 3 2 2 2 2 2 3 4 27 11 3 2 2 3 2 2 3 7 6 9 7 4 3 2 4 2 1 3 3 11 39 2 1 2 3 4 6 8 2 5 9 29 21 63 21 38 45 4 3 10 26 4 2 4 3 4 18 2 2 2 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 2 1 1 2 2 2 3 3 2 3 4 6 2 6 20 100 40 10 12 5 3 2 2 2 2 2 2 2 1 2 3 2 2 3 6 9 3 3 10 30 24 15 5 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 84 | 76 76 m 3H | 74 74 t 1H J 81 | 73 73 t 1H J 20 | 70 70 ddd 1H J 10 17 79 | 38 38 s 3H | 28 28 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C[C@H](NC(=O)c1cnc(C2CC2)c(OCC2CC2)n1)C(N)=O | ir: 2 3 3 3 2 3 3 3 3 5 7 4 16 20 19 10 10 15 14 10 10 4 5 3 6 4 6 8 5 5 11 8 8 15 29 11 4 11 8 79 14 10 11 21 7 4 4 4 4 4 3 3 3 3 3 4 5 4 2 4 4 5 3 3 3 3 3 2 3 3 5 4 3 3 3 4 4 6 8 6 4 6 6 4 11 8 10 4 4 3 3 4 4 14 8 7 3 4 5 6 4 4 4 3 3 4 6 6 3 6 6 8 0 9 0 4 11 8 4 5 5 4 3 6 4 3 5 8 4 3 2 3 3 3 3 4 4 3 14 8 6 6 14 34 4 9 5 1 9 4 8 6 16 4 4 6 6 7 70 2 6 5 4 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 2 4 3 3 3 3 3 4 6 9 9 8 7 6 12 6 4 6 8 5 4 3 3 2 3 3 2 3 3 3 4 3 5 34 4 3 8 3 4 6 44 12 4 4 4 11 100 5 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 87 87 s 1H | 80 79 d 1H J 86 | 66 66 s 2H | 44 43 dt 1H J 65 86 | 42 42 d 2H J 54 | 18 17 ddd 1H J 64 76 140 | 17 16 dddd 1H J 65 77 131 142 | 16 16 p 1H J 62 | 16 14 m 2H | 9 9 d 3H J 65 | 9 8 m 5H | 7 7 m 2H | 6 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC(COCc1ccccc1)c1ccc(Br)nc1Cl | ir: 6 3 5 4 5 4 2 2 6 1 1 1 1 1 1 2 1 1 1 6 4 1 1 2 1 1 1 2 2 6 9 9 5 10 1 2 4 6 22 37 23 3 2 3 3 4 1 1 1 1 1 3 4 10 6 1 2 0 1 1 1 1 2 5 8 12 5 3 8 5 2 3 4 8 4 2 1 1 3 2 1 1 3 14 4 4 9 65 15 7 3 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 3 1 1 1 2 2 2 1 3 1 2 1 3 2 2 2 3 31 10 7 12 5 2 1 1 1 3 12 39 4 2 2 4 5 9 10 6 1 2 1 1 2 9 2 1 1 1 1 1 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 5 19 10 49 17 10 4 2 3 8 14 100 59 3 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 3 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 76 dd 1H J 7 82 | 74 72 m 6H | 54 53 dtd 1H J 7 57 66 | 46 45 m 2H | 41 40 dd 1H J 56 118 | 39 38 dd 1H J 57 119 | 34 33 d 1H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CN[C@H](C)c1ccc(Br)cc1 | ir: 4 4 1 2 1 2 1 1 1 1 3 1 1 1 3 2 5 1 0 1 1 2 1 3 33 5 13 3 16 2 2 1 1 2 2 1 1 1 1 2 5 11 16 2 3 24 17 11 4 2 4 2 7 26 45 51 12 3 2 6 4 2 14 7 2 0 4 3 0 4 21 5 3 3 1 1 4 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 40 4 3 2 1 1 6 11 10 2 2 3 1 6 41 2 7 3 4 3 4 16 20 8 18 7 36 7 4 8 6 5 2 4 40 8 9 6 3 3 5 5 13 9 4 3 3 1 3 4 3 6 23 6 3 4 5 1 1 2 4 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 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 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 1 2 1 2 2 2 1 1 3 3 3 2 8 16 10 52 5 3 3 3 1 1 1 1 1 2 1 1 1 1 1 1 4 11 45 100 37 4 4 3 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 75 74 m 2H | 73 72 m 2H | 44 43 m 1H | 37 37 s 2H | 36 35 dd 1H J 63 168 | 35 34 dd 1H J 64 168 | 29 28 dt 1H J 65 73 | 15 14 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)-c1ncnc(Nc3cccc(-n4cnc(C)c4)c3)c1CC2 | ir: 3 6 3 5 3 5 7 2 1 1 1 2 3 2 3 5 3 4 2 2 5 1 2 2 3 3 1 3 3 2 3 1 5 3 2 2 3 5 5 3 2 3 18 33 7 2 3 7 7 11 4 14 16 24 4 0 3 9 4 1 2 2 5 9 2 3 4 12 9 4 5 3 2 3 3 4 3 4 3 2 3 3 3 3 2 1 4 18 7 6 4 2 5 22 7 4 5 5 5 9 20 3 7 9 12 29 13 14 4 2 2 4 3 4 5 14 5 4 3 3 8 8 9 11 5 4 2 5 4 5 3 1 1 2 2 2 13 3 4 7 11 4 2 1 2 6 12 3 11 1 3 5 30 3 2 4 4 4 9 2 1 1 7 12 9 11 2 1 1 4 1 1 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 10 2 2 2 6 2 9 9 3 4 3 6 4 17 53 17 22 100 37 52 28 6 4 2 2 3 1 1 2 2 2 1 1 1 1 1 1 1 1 4 1 7 10 8 3 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; 1HNMR: 87 87 s 1H | 83 82 s 1H | 80 79 d 1H J 18 | 79 79 t 1H J 22 | 76 75 ddd 1H J 12 21 73 | 74 74 m 1H | 74 73 dd 1H J 63 73 | 72 72 ddd 1H J 11 21 62 | 71 70 dt 1H J 9 83 | 70 70 d 1H J 27 | 69 68 dd 1H J 27 82 | 39 38 s 3H | 30 29 ddd 2H J 10 74 82 | 29 28 ddt 2H J 10 76 83 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)OC(=O)N1c2ncccc2NC(=O)C1c1ccccc1 | ir: 3 4 3 3 5 6 4 4 6 5 14 8 11 3 2 4 21 9 4 2 2 2 2 2 3 3 15 13 30 12 13 19 5 0 39 8 5 41 22 9 46 12 6 3 5 3 2 2 2 4 5 5 2 3 2 2 2 5 3 1 3 10 11 3 2 2 2 2 3 9 2 4 3 2 1 5 3 6 5 4 4 5 9 4 6 5 5 29 9 4 15 2 1 2 2 4 12 6 4 4 14 5 3 2 4 3 2 2 3 4 2 2 4 3 7 4 12 12 11 6 2 4 2 4 2 3 3 4 10 7 19 34 9 4 6 40 23 100 16 5 4 2 3 8 9 8 8 16 4 5 17 94 25 16 9 49 19 4 4 2 15 5 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 3 2 1 2 2 1 2 3 2 3 5 5 5 3 8 14 12 14 63 24 13 8 2 2 3 2 2 2 2 2 1 2 2 1 1 2 2 4 5 3 4 15 23 25 8 9 5 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 96 96 s 1H | 84 83 dd 1H J 22 44 | 81 80 dd 1H J 20 82 | 75 75 m 2H | 74 73 m 1H | 74 73 m 2H | 73 72 dd 1H J 45 83 | 57 56 d 1H J 9 | 51 50 p 1H J 59 | 13 13 dd 6H J 10 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCCC(c1ccccc1)c1cc(OC)cc2[nH]cc(C#N)c12 | ir: 0 1 0 2 1 2 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 3 1 5 47 19 2 1 1 2 3 3 0 2 4 1 0 1 1 1 2 4 5 2 4 11 2 2 4 1 2 1 1 1 0 0 1 2 1 0 1 4 1 0 1 3 4 2 5 5 4 1 1 1 5 1 0 1 0 7 2 1 0 0 1 0 0 0 0 1 2 0 1 0 1 1 1 1 1 2 1 0 1 1 1 3 2 4 3 4 1 5 8 7 4 2 6 5 3 2 1 0 1 1 1 1 0 0 1 1 0 1 1 0 1 15 4 4 1 1 6 2 1 2 3 0 1 1 1 2 0 1 9 1 0 0 1 0 3 1 1 0 1 12 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 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 1 0 1 2 3 2 20 7 4 5 1 0 1 1 1 1 2 1 0 1 1 1 1 2 4 5 100 10 3 2 1 1 12 19 1 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 96 d 1H J 70 | 77 77 d 1H J 70 | 73 72 d 4H J 49 | 72 72 m 1H | 70 70 d 1H J 20 | 68 68 d 1H J 23 | 41 41 m 1H | 38 38 s 2H | 28 27 dtd 1H J 44 53 134 | 27 26 dtd 1H J 45 54 134 | 24 24 d 3H J 48 | 23 22 ddt 1H J 55 70 141 | 21 20 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1ccc(C#CCCCCc2ccccc2)c(Br)c1 | ir: 1 3 1 3 1 2 2 1 2 2 4 8 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 4 28 6 3 6 3 2 1 2 1 6 18 21 3 6 4 2 2 1 1 1 2 0 2 14 5 12 4 2 1 1 1 3 6 3 2 2 2 5 17 5 2 1 2 3 2 1 3 2 11 1 4 10 4 14 11 21 56 53 4 24 10 12 9 5 3 3 3 3 2 1 1 1 1 1 1 2 9 2 2 3 1 1 1 2 2 2 2 1 3 4 2 4 7 3 4 3 5 4 3 2 1 1 1 1 8 13 5 1 1 2 4 0 4 9 8 4 2 5 8 10 2 16 25 0 1 1 1 0 0 1 2 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 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 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 1 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 4 4 3 1 3 1 1 2 4 3 6 8 23 39 64 18 20 2 3 4 3 5 100 11 1 3 2 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 dt 1H J 9 19 | 74 74 d 1H J 80 | 73 72 m 4H | 72 71 ddt 2H J 9 17 78 | 47 46 dt 2H J 9 57 | 26 26 tt 2H J 9 70 | 26 25 t 2H J 56 | 25 25 t 1H J 56 | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(Cn2c(C)c(-c3ccc(C#N)cc3)c(C#N)c2C=O)cnc1Cl | ir: 26 15 4 3 5 3 2 4 6 3 3 3 4 4 4 4 4 3 2 4 5 2 1 3 4 5 3 7 14 6 15 17 16 23 15 18 14 28 35 33 13 5 6 6 4 2 4 3 3 2 3 6 7 2 4 8 14 38 24 7 3 2 24 6 6 2 4 6 14 8 4 5 5 3 5 5 3 6 23 30 13 1 3 4 5 2 4 4 2 3 7 8 6 52 14 8 9 9 4 4 4 2 5 6 10 5 3 3 1 4 6 8 20 26 7 6 5 3 7 4 2 5 9 9 16 25 9 8 38 17 24 12 7 4 6 3 2 45 18 4 5 2 4 3 3 2 10 100 7 48 53 6 38 46 80 49 5 3 3 2 4 3 2 1 1 2 2 0 1 3 1 0 1 2 2 1 2 2 1 1 1 2 7 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 2 1 1 2 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 3 2 4 5 3 2 2 4 3 1 2 3 3 2 5 20 12 10 26 28 38 8 3 4 6 2 2 3 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 99 98 s 1H | 85 84 dt 1H J 8 17 | 82 81 dt 1H J 9 18 | 77 77 m 2H | 76 76 m 2H | 55 55 d 2H J 9 | 43 43 q 2H J 64 | 24 24 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. |
Cc1c(O)cc(C)n(C2CCCCC2)c1=O | ir: 3 3 8 8 1 2 2 2 1 2 3 2 3 4 2 3 1 4 9 3 2 3 2 2 3 2 2 1 1 1 1 2 3 2 1 1 2 1 1 2 2 1 4 2 8 24 53 34 6 3 2 1 1 5 4 7 6 4 2 3 2 1 2 2 1 4 2 2 1 2 4 4 16 21 26 11 1 10 29 7 6 7 1 1 5 3 0 3 13 11 7 19 58 5 6 2 3 2 1 2 4 1 2 5 8 9 6 2 2 4 6 6 5 10 6 4 3 3 4 3 4 3 3 3 3 5 9 9 17 2 5 3 4 1 2 1 2 7 2 2 5 2 9 2 1 1 1 1 1 1 1 1 1 1 1 3 2 56 3 21 18 4 2 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 2 3 2 2 5 3 3 4 8 15 6 2 3 8 7 8 5 4 4 19 10 5 1 2 5 29 100 4 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 57 56 p 1H J 13 | 44 43 p 1H J 60 | 23 23 d 3H J 13 | 20 19 m 6H | 17 16 m 3H | 15 14 tddd 5H J 9 23 48 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCC[C@@H](c1cccc(F)c1F)[C@H](NC(=O)OC(C)(C)C)c1nccnc1Br | ir: 2 6 9 4 7 4 1 2 4 8 7 40 12 7 3 5 13 3 2 2 4 2 1 3 3 2 4 4 13 16 23 11 29 3 51 6 3 14 22 5 9 2 4 4 2 1 5 16 24 6 3 3 3 1 2 3 2 0 2 2 1 11 3 5 3 1 2 3 7 3 5 9 6 13 5 7 5 60 2 5 2 2 6 3 7 1 4 3 1 5 4 2 2 3 5 5 1 2 6 5 0 3 3 7 8 8 7 5 5 5 7 8 1 4 9 5 2 4 8 13 22 14 14 22 2 5 18 3 11 6 6 4 1 4 10 5 12 7 6 3 19 10 9 100 5 3 5 49 22 15 6 2 2 2 2 5 4 4 3 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 2 1 2 3 3 2 2 5 3 3 3 6 10 5 4 12 13 7 11 35 57 12 10 6 3 2 7 5 2 1 2 2 2 4 2 2 1 1 2 2 3 2 5 19 53 20 8 5 1 1 2 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 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 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0; 1HNMR: 85 84 d 1H J 33 | 82 82 d 1H J 31 | 73 72 m 2H | 71 71 dddd 1H J 14 37 88 101 | 58 57 m 1H | 56 55 d 1H J 81 | 53 53 dd 1H J 82 103 | 51 51 ddt 1H J 12 24 161 | 50 49 m 1H | 36 35 m 1H | 23 22 dtdt 1H J 14 71 84 112 | 22 21 m 2H | 20 19 dtdd 1H J 9 55 84 139 | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC(C#N)(CCC(F)=C(F)F)Cc1ccc(SC(F)(F)F)cc1 | ir: 8 10 7 4 4 4 5 4 3 4 5 3 4 34 48 7 3 4 5 9 4 10 11 17 13 8 7 3 3 6 5 1 2 5 4 2 4 9 4 1 2 4 3 0 2 5 6 8 15 8 5 1 5 10 8 35 62 9 4 3 3 4 2 0 4 5 2 0 4 23 3 3 3 6 4 3 5 4 2 1 4 8 2 3 18 21 3 12 7 4 2 21 13 46 17 18 49 10 3 3 7 4 2 3 5 4 1 2 5 3 1 3 7 7 3 12 21 42 10 15 7 8 9 4 14 10 4 11 5 3 2 5 5 2 3 6 4 2 1 4 4 1 1 5 5 9 100 49 11 1 2 4 29 2 2 5 4 1 2 3 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 3 4 13 3 2 3 1 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 3 3 2 1 2 3 1 1 3 3 1 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 4 6 8 7 11 5 4 4 7 8 7 30 48 90 83 22 5 14 7 12 4 3 2 5 6 3 2 2 3 2 1 3 3 1 2 3 3 1 1 3 3 1 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 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 76 76 m 2H | 72 72 dp 2H J 10 62 | 32 31 t 2H J 8 | 25 24 dddd 2H J 42 50 91 233 | 23 23 td 2H J 34 50 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OCCO)cc1 | ir: 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 0 0 1 1 2 2 1 0 0 1 0 2 2 2 2 1 1 2 1 1 3 2 2 3 9 20 20 8 4 2 1 4 2 2 8 3 2 1 2 2 14 1 1 0 0 0 1 1 0 0 0 0 1 1 1 3 3 15 3 17 3 2 2 2 3 2 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 7 2 1 1 0 0 1 1 2 1 1 1 2 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 1 1 5 21 7 5 5 9 2 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 0 1 1 0 3 6 17 44 9 0 2 3 2 1 10 100 20 9 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 4H | 70 69 m 6H | 69 69 m 2H | 41 40 t 2H J 47 | 38 37 m 7H | 33 32 t 1H J 62 | 27 27 t 2H J 64 | 17 16 qt 2H J 65 80 | 10 10 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Nc1ccc(CNC(=O)C=Cc2cccnc2N2CCOCC2)cc1F | ir: 6 4 7 15 29 12 4 9 7 6 9 5 6 8 5 4 6 12 6 4 5 8 12 23 6 11 8 7 15 35 10 15 27 16 21 28 22 25 89 89 46 20 20 10 15 14 4 9 5 10 5 19 10 9 8 21 36 80 21 10 7 7 14 4 4 9 4 55 20 85 18 5 13 9 3 1 2 2 5 6 10 21 21 16 15 15 10 17 63 23 15 5 5 7 4 7 13 100 13 15 12 7 5 7 5 40 17 3 1 4 2 5 7 14 9 42 11 8 12 34 6 22 16 14 1 11 28 85 16 8 7 5 5 3 5 5 5 59 59 7 6 6 53 91 62 32 35 64 18 10 11 3 2 2 14 26 5 2 1 0 1 1 1 0 2 9 1 1 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 0 0 0 1 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 1 1 1 1 2 1 1 2 2 5 2 1 1 2 2 2 3 2 1 2 8 24 34 24 54 62 46 33 16 4 3 1 2 1 1 1 2 1 1 1 1 0 1 2 1 3 4 9 28 75 34 26 66 93 26 9 4 2 3 1 1 0 1 1 1 1 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 dd 1H J 22 42 | 80 80 t 1H J 56 | 77 76 m 2H | 74 74 m 2H | 73 72 dd 1H J 43 83 | 72 71 ddt 1H J 8 16 75 | 71 71 ddt 1H J 9 17 121 | 66 65 d 1H J 167 | 45 44 dt 2H J 9 57 | 39 39 dd 4H J 48 55 | 35 35 dd 4H J 48 55 | 30 30 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)[C@H](NC(=O)N(CCCl)N=O)C(=O)O | ir: 0 2 3 3 1 2 3 3 1 3 4 4 7 5 3 5 3 7 6 19 22 30 20 8 11 7 6 4 6 5 2 1 1 2 2 1 1 2 3 4 2 3 3 4 7 9 8 1 4 5 2 1 1 2 1 0 1 2 2 1 3 6 2 5 6 3 1 0 1 2 1 2 2 3 2 4 11 21 22 5 5 6 7 6 11 4 5 4 3 2 0 1 2 2 0 1 3 2 0 1 2 2 3 3 5 3 1 2 3 2 1 4 4 3 0 2 2 3 3 13 8 5 1 2 13 9 2 2 3 4 1 3 4 3 1 2 2 1 1 3 3 2 3 10 4 1 1 14 22 16 9 7 43 5 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 2 2 2 1 0 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 1 1 1 2 1 1 1 1 2 1 1 3 2 2 2 2 2 4 4 6 3 7 7 4 2 1 2 2 1 1 1 2 2 7 93 100 36 12 2 3 1 1 3 2 1 1 3 11 16 6 5 7 8 7 4 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 81 80 d 1H J 82 | 43 42 m 1H | 43 42 m 2H | 37 37 t 2H J 34 | 21 19 m 1H J 66 | 10 9 dd 3H J 15 66 | 9 9 dd 3H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(NCCO)nc(N[C@H]2CC[C@@H](C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 | ir: 2 2 1 4 5 7 3 8 5 4 6 2 7 4 3 3 5 2 1 3 2 5 7 9 33 16 4 9 13 8 11 3 3 6 10 13 21 4 4 5 2 22 61 14 13 24 44 24 7 2 2 1 2 1 1 2 2 2 2 2 2 1 2 1 2 5 3 2 2 6 5 10 8 14 3 4 1 2 2 1 1 1 1 1 1 1 2 2 2 2 2 11 3 3 2 5 11 23 5 13 2 1 3 2 3 5 3 19 7 6 4 6 4 3 3 10 4 4 9 2 4 4 5 9 4 4 5 3 6 5 2 2 2 3 13 3 4 6 1 3 7 10 46 32 10 35 20 5 52 100 58 8 9 8 2 1 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 2 1 2 2 1 2 4 1 2 8 3 5 13 12 3 9 14 13 9 2 2 1 1 1 1 1 1 2 1 1 3 2 4 3 20 9 28 67 49 45 12 5 3 1 1 1 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 dp 1H J 14 104 | 75 74 m 3H | 73 72 td 1H J 14 71 | 61 60 t 1H J 51 | 57 57 d 1H J 81 | 47 46 m 2H | 40 40 t 1H J 54 | 37 36 qd 3H J 8 50 | 36 36 qd 2H J 9 53 | 24 24 s 2H | 24 23 m 1H | 20 19 m 4H | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC(=O)C(C)N=Nc1ccc(OCCO)cc1 | ir: 17 5 4 8 6 6 4 7 3 5 5 4 3 2 2 4 3 3 5 3 2 3 2 5 12 4 2 2 2 2 2 3 3 7 3 3 2 2 2 6 6 3 3 4 5 2 5 5 10 3 6 6 9 11 11 29 40 23 7 5 7 5 4 8 5 2 5 9 8 21 10 3 8 13 11 4 3 2 2 2 3 3 5 10 26 84 100 92 35 28 9 7 19 10 6 3 3 4 6 4 2 2 2 3 3 4 4 3 1 2 4 4 5 6 6 5 3 5 4 8 11 13 14 7 14 12 16 16 7 17 13 1 2 3 3 1 2 10 7 4 3 2 23 30 22 6 8 10 57 23 13 5 17 14 3 1 2 3 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 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 1 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 4 2 3 2 3 11 10 4 4 4 6 10 12 14 32 18 27 26 52 21 7 5 8 13 20 89 52 36 9 5 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 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 0 1 1 1 0; 1HNMR: 77 76 m 2H | 70 70 m 2H | 46 45 q 1H J 77 | 42 41 q 2H J 66 | 41 40 t 2H J 47 | 38 37 dt 2H J 46 62 | 37 36 d 1H J 174 | 35 35 d 1H J 174 | 33 32 t 1H J 62 | 16 15 d 3H J 75 | 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. |
Cc1[nH]cc2c(=O)n(C)c(=O)n(CC(C)C)c12 | ir: 4 4 4 5 7 4 4 5 4 4 8 7 4 4 4 3 3 3 3 3 3 4 3 3 3 3 3 3 3 4 3 4 3 4 3 3 3 3 3 8 10 6 7 15 9 26 9 4 3 4 4 9 41 31 5 3 4 5 4 3 4 4 5 4 3 4 3 3 3 4 3 5 5 4 3 3 4 4 3 3 3 3 3 4 4 3 3 3 3 4 4 5 4 4 4 3 3 3 3 4 4 4 4 3 4 3 4 4 4 4 4 4 4 3 3 4 4 4 4 5 5 4 5 9 14 13 6 5 7 9 8 8 4 4 3 4 4 4 4 4 4 3 3 3 3 18 4 4 16 31 17 4 7 7 3 4 4 0 100 23 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 4 4 4 3 4 3 4 4 5 4 4 4 4 3 7 10 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 14 18 18 5 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; 1HNMR: 93 92 d 1H J 81 | 76 75 d 1H J 81 | 40 40 d 2H J 55 | 35 34 s 3H | 23 23 s 3H | 22 21 dtt 1H J 56 70 141 | 10 9 d 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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