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CCOC(=O)c1cn(-c2ccc(F)cc2)c2nc(Cl)c(F)cc2c1=O | ir: 2 2 1 1 2 1 2 1 1 1 2 2 1 6 5 2 4 8 3 2 2 1 2 7 2 2 1 1 1 2 1 1 2 1 1 3 10 5 1 2 2 2 2 3 2 2 2 2 5 24 44 5 3 2 4 16 4 1 2 2 2 2 1 2 2 3 2 2 4 5 2 2 3 2 2 2 3 2 2 1 1 1 1 1 2 2 7 2 2 2 2 2 12 7 2 1 1 1 2 4 3 2 2 1 1 1 1 1 1 3 2 1 1 2 2 1 2 1 5 3 2 7 7 8 3 7 2 2 1 3 3 2 1 1 2 1 1 13 1 1 1 1 1 1 10 5 2 1 34 5 3 6 4 38 5 3 2 1 2 7 2 3 1 3 20 8 2 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 3 6 4 9 100 12 5 6 11 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; 1HNMR: 88 87 s 1H | 84 83 d 1H J 123 | 73 72 m 2H | 71 70 m 2H | 43 42 q 2H J 71 | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(NC[C@H]2CCCN2)cc1 | ir: 9 7 9 15 5 5 7 6 2 2 1 6 3 1 2 1 1 4 4 2 3 2 2 3 1 1 1 0 2 3 2 1 1 0 1 1 1 1 1 2 8 19 8 2 2 5 3 3 5 4 5 3 2 1 2 9 10 3 2 3 1 1 7 7 4 6 7 18 12 8 7 5 2 2 3 2 3 1 1 2 2 1 1 2 1 1 0 0 1 2 1 1 2 1 1 2 0 0 2 2 5 10 9 7 27 30 12 9 5 6 7 15 10 6 2 2 2 1 3 3 3 3 7 11 4 3 2 4 4 11 10 12 7 13 5 5 2 1 1 1 5 3 1 6 7 15 100 10 4 3 2 1 4 21 7 1 1 0 1 1 3 18 3 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 3 4 6 10 18 10 4 7 2 1 2 1 1 1 1 0 1 1 1 1 2 1 10 40 71 13 24 25 23 39 24 4 4 5 3 2 3 3 3 1 1 2 2 1 0 1 1 0 1 1 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 m 2H | 68 68 tt 1H J 12 70 | 67 66 m 2H | 44 44 t 1H J 59 | 36 35 ddd 1H J 31 59 134 | 33 33 m 2H | 33 32 tdd 1H J 18 34 51 | 30 29 ddt 1H J 17 35 134 | 29 28 dp 1H J 22 130 | 19 18 dddd 2H J 17 35 74 127 | 18 17 m 1H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1CC(c2ccccc2)CN(C(=O)N[C@H](C)c2ccccc2)C1 | ir: 2 3 1 3 1 2 2 1 0 2 2 1 1 2 1 1 0 1 1 4 1 2 4 1 1 1 1 1 1 2 3 7 7 2 1 0 1 1 2 3 12 25 3 2 2 1 1 1 1 4 1 1 2 1 1 0 1 1 2 0 1 1 1 1 1 1 2 1 2 3 1 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 3 1 1 0 0 3 3 2 1 2 1 1 2 2 2 2 3 2 1 1 4 3 1 1 1 2 1 2 2 4 2 1 3 2 2 2 2 3 1 1 1 1 1 3 12 6 3 2 2 2 1 3 14 12 2 3 10 4 3 3 1 100 3 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 2 3 2 3 3 4 7 29 10 4 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 1 0 2 4 3 5 6 8 1 3 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 72 m 8H | 72 72 m 2H | 58 58 d 1H J 77 | 52 52 dq 1H J 60 77 | 41 40 dd 1H J 51 126 | 39 38 dd 1H J 53 123 | 38 38 dd 1H J 51 126 | 37 36 dd 1H J 54 124 | 36 36 s 2H | 31 31 m 1H | 28 28 tt 1H J 53 77 | 23 23 dt 1H J 74 137 | 21 20 dt 1H J 76 137 | 16 15 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(COC)CCCC(C)C1O | ir: 8 4 2 6 5 3 2 3 6 2 5 9 3 11 19 26 14 19 10 7 13 7 4 7 4 4 5 3 2 5 2 2 2 1 2 1 2 1 3 2 2 1 1 1 1 0 3 3 1 0 1 2 2 2 2 3 1 1 4 2 2 0 1 2 1 1 2 14 3 1 2 3 3 2 4 7 3 1 8 3 7 7 4 2 2 4 2 5 5 2 5 14 14 24 100 11 15 14 8 3 3 11 4 2 1 2 2 1 1 1 4 2 4 10 5 6 3 3 18 8 13 14 4 2 2 2 3 3 6 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 24 10 1 1 1 1 0 0 1 1 1 1 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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 1 2 3 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 2 2 2 1 1 2 3 3 2 2 2 2 2 3 4 9 3 2 3 1 2 3 12 23 76 29 15 7 3 1 2 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 42 41 m 3H | 39 39 m 2H | 37 37 d 1H J 114 | 33 33 s 2H | 21 20 m 1H | 19 18 m 2H | 17 16 m 1H | 16 15 m 2H | 14 13 m 1H | 13 12 t 3H J 61 | 10 9 dd 3H J 15 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1cccc2sccc12 | ir: 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 2 1 0 0 0 0 0 0 0 3 5 1 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 1 1 2 5 4 4 2 1 0 0 1 1 1 1 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 0 0 0 0 0 1 0 0 1 2 1 0 1 1 0 0 0 0 0 0 0 0 1 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 4 4 2 1 1 0 0 0 1 0 1 1 1 3 2 5 7 1 1 2 3 100 28 0 1 1 0 0 1 0 0 0 0 0 1 0 0 0 0 1 1 1 3 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 m 2H | 74 74 d 1H J 57 | 74 73 m 2H | 49 49 dd 2H J 6 56 | 39 38 t 1H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(CC(OC(C)C)C(=O)O)cc1NC(=O)OCc1ccc(Cl)cc1 | ir: 3 13 2 5 5 4 3 3 5 3 9 19 10 14 18 5 7 12 9 18 42 51 19 23 11 11 2 5 2 1 2 3 7 3 10 24 7 11 15 36 16 4 2 4 4 2 5 2 9 3 6 11 25 30 5 15 11 6 8 2 2 1 4 6 5 1 4 14 10 22 6 5 3 5 9 8 18 10 85 40 21 17 12 4 7 6 14 7 4 8 2 2 5 7 15 6 4 2 2 3 15 8 4 11 7 3 8 3 3 3 2 3 1 2 4 2 1 3 4 4 4 12 6 8 6 3 10 5 5 4 4 4 0 3 3 2 3 87 15 5 4 8 16 82 23 10 66 84 19 9 4 6 10 6 13 9 9 1 1 1 1 1 1 3 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 2 2 1 1 1 1 1 1 1 1 2 2 4 5 8 31 9 14 64 22 11 5 3 2 1 2 2 8 20 4 1 1 1 1 1 1 2 2 4 1 1 8 34 100 30 5 1 1 1 1 3 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 77 76 dt 1H J 9 20 | 75 75 s 1H | 74 73 dt 2H J 9 81 | 73 72 m 2H | 70 69 ddt 1H J 9 20 90 | 68 67 d 1H J 89 | 52 52 d 2H J 9 | 42 41 hept 1H J 57 | 42 41 dq 3H J 62 125 | 31 31 ddt 1H J 9 62 137 | 29 29 ddt 1H J 9 63 138 | 14 14 t 3H J 63 | 12 12 d 3H J 59 | 12 11 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@@H](c3ccc[nH]3)Nc3ccccc3[C@H]21)c1ccccc1 | ir: 5 4 5 10 4 6 2 4 12 2 3 5 3 4 6 2 1 2 4 2 2 2 2 1 1 6 2 3 6 6 12 2 2 12 17 37 32 30 14 64 12 11 27 10 7 1 2 2 1 2 3 2 1 1 2 1 2 4 2 1 1 2 1 1 1 1 2 1 5 3 5 4 2 1 1 6 1 17 7 2 1 2 7 1 4 2 1 2 3 3 3 5 4 2 3 1 2 3 3 2 2 2 5 8 7 10 13 8 11 6 5 6 7 8 3 3 5 2 4 3 3 2 5 3 8 3 1 2 2 15 6 8 8 2 17 9 8 3 3 10 7 39 98 24 32 37 67 100 30 15 11 2 3 2 6 5 6 0 1 2 4 8 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 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 1 0 0 1 0 1 1 1 1 1 1 1 1 1 2 3 3 2 1 3 3 3 6 8 2 16 7 15 30 18 15 14 11 9 4 1 2 1 1 2 2 1 1 3 3 5 1 6 6 6 7 18 38 95 22 29 30 6 9 2 2 2 2 1 1 2 1 0 1 1 1 0 0 1 1 0 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 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 1 0 0 0 1 0 0 0 1; 1HNMR: 86 85 d 1H J 71 | 76 75 m 3H | 75 74 m 3H | 72 71 ddd 1H J 15 77 88 | 70 69 ddd 1H J 14 77 90 | 69 68 dd 1H J 14 84 | 68 67 d 1H J 91 | 67 66 ddd 1H J 16 37 71 | 63 62 dd 1H J 37 70 | 59 59 m 1H | 51 50 m 1H | 49 48 m 1H | 46 46 d 1H J 62 | 40 39 dddd 1H J 34 50 60 93 | 38 37 ddd 1H J 54 72 119 | 37 36 m 1H | 29 29 dt 1H J 48 67 | 26 25 m 1H | 23 22 m 1H | 21 20 dddd 1H J 43 53 71 128 | 19 18 m 2H | 18 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cc2c(N3CCc4ccc(Cl)cc43)ncnc2cc1Cl | ir: 1 1 2 2 1 2 7 2 1 1 2 2 1 1 1 1 3 10 2 16 44 2 1 10 1 8 2 2 2 6 3 9 3 4 7 1 2 2 3 2 1 12 1 1 2 1 1 3 5 10 35 9 19 32 2 1 4 4 2 1 2 2 1 2 2 3 3 5 100 28 40 3 3 3 1 3 1 11 2 1 1 4 2 5 14 2 2 2 1 2 12 8 28 13 1 1 3 6 5 3 3 3 2 1 2 2 0 11 3 2 1 3 6 2 2 8 6 8 1 2 2 2 1 2 2 2 1 4 2 2 1 2 3 8 4 2 2 1 2 4 16 79 12 22 2 2 1 2 2 8 6 7 4 5 4 63 2 72 5 1 2 12 2 2 2 1 23 0 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 2 2 2 3 3 4 8 4 11 36 40 7 3 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 1 1; 1HNMR: 86 86 s 1H | 79 79 s 1H | 78 78 s 1H | 74 74 d 1H J 20 | 71 70 m 2H | 42 41 t 2H J 50 | 31 30 tdd 2H J 7 22 49 | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1c(COC2CCCCO2)[n+]([O-])c2ccccc2[n+]1[O-] | ir: 5 4 6 4 5 17 8 18 15 13 6 10 5 5 0 4 10 1 1 4 15 12 9 14 3 3 5 11 10 3 1 3 2 1 1 2 2 1 2 7 6 0 58 69 3 3 2 1 3 2 2 3 3 1 8 6 3 2 2 7 3 3 2 4 2 3 7 10 5 13 22 11 19 14 27 22 7 7 6 4 16 19 4 3 11 11 4 2 1 2 3 7 8 1 4 2 3 1 2 2 1 1 2 2 1 3 3 3 3 4 7 8 8 10 8 8 6 11 11 5 5 7 8 7 18 17 14 8 9 12 16 18 8 11 15 18 18 3 9 24 11 6 6 100 35 3 9 12 11 53 7 1 1 2 2 4 1 2 1 1 1 1 4 4 1 2 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 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 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 5 4 3 2 3 4 5 6 3 5 4 8 10 5 21 29 40 39 47 38 8 3 5 3 1 2 3 1 0 1 2 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 91 91 s 1H | 88 88 s 1H | 76 74 m 5H | 49 48 m 1H | 48 47 d 1H J 145 | 44 43 d 1H J 145 | 39 38 m 1H | 36 35 m 1H | 23 23 s 3H | 19 17 m 2H | 16 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(/C(CC(c2ccc(Br)cc2)c2ncccc2C)=N/O)ccn1 | ir: 7 5 3 8 25 12 10 9 4 4 2 3 3 2 3 3 10 3 3 5 2 5 3 4 7 4 1 1 1 3 1 1 2 6 3 2 3 4 2 4 14 1 1 1 2 7 1 1 1 2 6 2 2 3 8 11 15 7 2 2 3 5 4 1 3 2 1 6 4 11 6 7 5 4 3 4 2 2 2 9 6 4 2 5 5 4 6 2 1 1 2 12 4 4 8 1 3 4 2 4 13 11 4 2 3 1 5 2 2 1 1 2 2 3 2 3 5 3 3 1 1 2 2 3 4 7 1 2 6 3 7 4 5 2 6 6 3 8 7 5 9 5 1 5 4 4 9 8 8 2 1 2 5 3 15 5 6 2 1 1 2 10 8 5 1 0 0 1 1 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 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 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 2 2 2 2 1 2 2 2 3 4 5 8 24 30 11 7 4 4 3 2 8 74 100 7 4 3 2 1 0 0 1 2 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 1 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 1; 1HNMR: 87 87 s 1H | 85 85 d 1H J 46 | 85 84 dd 1H J 21 43 | 77 76 m 1H | 75 75 m 2H | 72 72 m 4H | 72 71 d 1H J 21 | 48 48 m 1H | 30 29 dd 1H J 71 172 | 28 27 dd 1H J 71 172 | 25 25 s 2H | 24 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn(C)c(C)c1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1 | ir: 1 2 4 2 4 6 6 4 3 2 5 3 4 2 3 6 4 3 5 2 1 2 1 2 6 9 3 3 1 1 1 2 1 3 2 0 2 3 1 2 4 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 5 3 3 3 1 1 3 5 5 4 2 3 1 6 5 4 11 5 2 7 5 2 1 3 1 1 0 0 1 2 2 1 1 1 1 2 8 2 1 1 2 3 2 3 2 4 7 6 9 3 23 6 2 2 3 4 4 4 2 4 5 3 5 5 8 3 3 3 5 1 4 2 2 2 2 4 3 1 5 3 1 3 5 4 2 1 1 1 1 1 5 3 2 3 6 11 6 2 1 1 1 1 7 1 0 0 0 0 0 5 1 1 0 0 1 1 0 0 3 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 3 1 2 1 2 1 2 2 3 3 3 12 4 9 4 11 8 2 15 5 4 2 1 2 3 1 1 2 1 1 1 1 1 2 5 37 9 30 19 2 2 1 1 3 1 2 5 100 41 4 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 82 82 s 1H | 65 64 d 1H J 82 | 64 64 s 2H | 63 61 m 2H | 44 43 dddd 1H J 20 39 59 81 | 37 37 s 3H | 31 30 m 2H | 28 27 ddt 1H J 18 38 58 | 25 25 d 7H J 64 | 21 20 dddt 1H J 9 29 38 121 | 18 17 ddddd 1H J 9 18 28 36 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(-c2cc(Cl)nnc2C)s1 | ir: 61 27 20 23 7 27 23 20 27 30 27 24 13 16 24 25 15 10 11 5 9 14 12 6 7 20 12 3 7 10 10 5 4 12 15 9 9 17 22 10 5 7 5 3 8 8 8 1 5 8 4 3 7 9 4 0 4 12 5 1 10 22 10 6 9 12 38 25 45 22 6 2 8 13 5 7 9 8 9 4 9 18 5 12 18 17 3 26 9 6 3 4 7 6 5 17 46 40 8 6 11 36 10 6 21 17 16 6 7 8 6 11 100 26 6 7 14 21 36 9 11 4 3 6 9 3 1 7 11 6 32 72 8 9 4 6 8 4 3 6 6 20 40 18 8 4 8 15 41 1 3 7 5 1 2 6 6 13 5 7 5 1 3 7 4 0 3 7 4 0 4 7 4 1 4 7 4 1 4 7 3 1 4 6 3 1 4 6 3 1 5 6 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 1 2 6 5 1 3 6 4 1 3 6 4 1 3 6 4 1 3 7 3 1 4 6 4 1 4 6 3 1 4 6 3 1 4 6 3 2 5 6 3 2 5 5 3 2 5 5 2 2 5 5 2 2 5 5 2 3 5 5 2 4 7 8 5 4 7 5 3 5 7 6 2 8 11 11 9 26 20 34 10 33 12 6 1 5 7 4 1 4 6 3 2 4 6 3 1 5 5 3 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 5 4 2 3 5 4 2 3 6 4 1 3 6 4 1 3 6 4 1 4 6 3 1 4 6 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 5 5 2 2 5 5 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 6 4 1 3 6; 1HNMR: 78 78 d 1H J 68 | 75 75 m 2H | 39 39 s 3H | 27 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)c2ccc(F)cc2C)cc1 | ir: 1 1 1 1 1 4 3 2 2 1 1 3 5 3 1 1 1 1 1 4 1 1 1 1 1 1 2 4 7 1 1 1 1 2 3 1 5 3 28 100 8 1 3 1 3 2 1 1 1 1 1 1 2 18 37 18 5 4 1 2 3 1 1 1 2 3 4 1 4 17 6 20 2 1 1 1 1 0 1 1 1 1 1 1 1 1 4 10 2 12 2 1 2 4 3 3 1 1 2 10 5 1 2 3 1 1 1 1 3 7 10 2 0 1 3 3 4 22 6 2 5 3 6 8 1 11 5 2 2 2 4 1 2 1 1 3 12 10 31 34 8 5 3 1 3 2 3 2 7 38 13 8 6 4 2 2 2 1 1 1 1 5 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 2 1 1 5 10 9 6 25 53 18 8 2 1 2 2 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 m 2H | 77 76 dd 1H J 49 83 | 72 72 m 2H | 72 71 ddd 1H J 21 81 104 | 71 70 m 1H | 25 24 s 3H | 23 23 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(Cl)cc(O)cc1C(=O)C1CCCCC1 | ir: 5 6 11 6 3 7 13 9 7 9 8 7 11 12 13 5 7 9 12 12 9 7 7 6 4 4 5 3 8 7 12 12 9 12 11 6 7 8 8 4 23 27 23 8 4 5 7 4 4 5 6 5 5 8 4 3 4 5 3 4 5 6 9 5 8 8 30 50 22 9 6 3 5 5 5 3 3 4 5 5 13 34 75 89 21 15 7 4 4 3 3 4 5 4 6 8 5 5 5 6 8 3 3 4 5 8 7 10 3 10 15 19 10 25 8 8 14 27 11 9 8 7 4 5 5 6 8 18 13 6 5 5 4 7 15 8 10 6 12 79 64 7 4 4 5 4 4 18 12 3 3 4 3 2 3 3 3 2 3 3 32 27 3 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 4 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 4 6 3 5 5 4 3 4 5 5 8 5 5 6 6 6 5 8 6 8 4 9 20 19 11 15 100 15 8 5 5 3 1 12 93 73 11 3 0 4 5 2 1 4 4 2 2 3 4 2 2 3 3 2 2 4 3 2 3 4 4 2 3 4 4 3 4 5 4 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3; 1HNMR: 72 71 d 1H J 22 | 70 69 d 1H J 22 | 69 69 s 1H | 39 39 s 3H | 31 30 p 1H J 59 | 20 19 m 2H | 17 16 m 4H | 16 15 m 1H | 15 14 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc(N)ccc1S(=O)(=O)N[C@H]1CCC[C@@H](n2cnnc2)C1 | ir: 27 9 0 8 11 19 7 8 4 6 8 8 3 3 9 3 2 4 3 2 1 2 4 4 2 3 8 4 2 2 2 2 3 1 3 8 3 4 4 3 2 3 3 5 3 5 5 3 4 4 2 2 4 5 13 3 6 7 6 5 6 4 5 3 5 11 30 8 4 4 7 4 3 1 2 2 2 4 4 11 2 3 8 8 100 6 2 17 7 3 4 2 4 3 1 2 6 7 2 2 4 3 5 7 8 7 10 6 7 9 15 7 11 7 5 3 4 12 1 3 1 3 1 3 5 2 2 3 2 1 2 2 3 2 3 2 3 1 1 1 1 2 3 2 1 1 1 1 2 9 4 2 4 16 17 16 13 6 2 6 2 0 7 14 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 2 3 2 1 1 1 2 4 10 6 5 3 8 1 2 2 1 2 1 1 1 1 1 1 2 2 1 2 3 12 36 16 7 68 10 4 3 1 2 3 2 87 22 6 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; 1HNMR: 82 81 d 2H J 7 | 77 76 d 1H J 93 | 68 68 dt 1H J 9 20 | 67 66 dd 1H J 21 92 | 56 56 d 1H J 104 | 45 44 ddt 1H J 27 68 83 | 45 44 s 2H | 34 33 m 1H | 29 28 qd 2H J 8 71 | 22 21 dt 1H J 40 126 | 20 19 m 3H | 18 17 m 2H | 17 16 m 2H | 13 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc(OC(F)F)cc1 | ir: 1 2 2 2 2 2 2 4 5 3 9 16 9 3 1 2 4 5 2 2 3 2 2 32 8 1 1 2 2 1 1 3 3 1 1 1 1 1 1 2 3 13 8 2 2 2 1 1 3 5 2 0 11 100 56 12 3 1 3 11 40 23 5 2 1 0 3 4 2 19 5 3 3 3 40 50 20 7 5 1 1 1 2 2 2 4 40 10 6 2 5 3 2 1 2 2 1 1 6 3 8 6 3 3 30 27 2 2 2 2 2 1 1 3 10 8 3 3 2 6 4 9 7 2 1 6 5 3 1 1 2 1 1 1 2 1 1 1 2 1 1 10 14 58 62 13 3 1 4 8 17 51 43 5 4 2 2 3 2 1 1 2 5 62 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 2 2 2 10 3 1 1 2 1 2 1 1 2 2 3 5 3 5 17 54 67 15 7 6 3 2 4 3 3 2 1 1 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; 1HNMR: 99 98 s 1H | 79 78 m 2H | 72 71 m 2H | 66 66 s 0H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nc3ccccc3[nH]2)cc1Cl | ir: 9 5 4 8 16 13 5 6 11 5 5 4 6 8 6 3 3 6 5 4 17 5 7 5 4 6 26 26 10 3 6 17 5 5 3 3 3 8 4 6 5 15 52 12 6 14 6 44 42 45 48 4 14 37 14 0 10 4 7 4 3 5 6 3 5 7 7 12 7 7 3 3 4 2 12 3 3 3 2 3 11 7 4 12 45 17 12 28 7 5 2 5 6 17 9 2 6 8 7 3 3 3 3 3 4 7 34 15 12 20 19 7 7 11 5 4 4 4 10 5 6 5 2 3 5 2 3 4 4 3 1 5 5 2 3 6 7 30 15 7 6 4 2 13 18 7 16 20 6 24 19 22 8 28 35 57 32 29 12 8 5 5 6 6 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 3 2 2 2 3 4 1 2 3 4 4 4 5 4 4 15 9 6 9 13 20 22 59 45 6 3 5 4 2 3 6 2 3 3 4 3 2 2 3 3 7 7 4 7 6 18 39 69 100 63 13 4 5 3 3 2 2 2 2 2 3 2 2 2 2 1 2 2 2 1 2 2 1 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 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2; 1HNMR: 96 96 s 1H | 79 78 d 1H J 95 | 77 77 dd 1H J 8 21 | 75 74 ddd 1H J 7 22 95 | 73 71 m 4H | 42 41 m 1H | 33 32 s 3H | 22 21 ddd 1H J 69 76 146 | 19 18 m 1H | 18 17 m 1H | 17 15 m 4H | 15 14 m 2H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(NCCCn1ccnc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1 | ir: 4 4 8 3 1 10 13 5 1 33 19 25 29 19 3 7 40 5 1 1 1 1 1 3 1 1 2 2 2 1 21 25 8 5 4 7 14 27 10 16 79 7 3 8 18 2 2 1 2 2 3 24 4 10 9 10 30 14 5 2 3 4 4 6 5 5 5 8 17 29 34 8 1 1 2 4 10 8 6 1 2 4 0 11 9 63 31 9 83 1 8 5 15 8 5 8 8 8 9 16 14 11 13 10 4 2 5 2 5 8 4 4 5 2 3 5 8 4 9 12 8 12 22 8 7 6 3 3 5 6 7 5 2 5 14 9 4 4 2 2 2 2 6 10 5 4 2 3 9 12 27 4 2 3 3 2 1 1 3 6 1 0 1 0 1 1 1 1 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 1 0 0 0 1 1 0 1 1 1 0 0 1 0 0 1 0 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 2 4 2 1 3 2 2 1 2 4 4 2 10 5 29 14 26 100 55 38 30 6 6 4 2 0 2 2 1 0 2 2 2 1 2 2 2 4 8 3 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 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 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 77 m 3H | 77 76 m 3H | 73 72 m 3H | 71 70 m 2H | 70 69 dd 1H J 18 38 | 43 42 t 1H J 49 | 41 40 tt 2H J 9 60 | 29 28 q 2H J 49 | 20 19 tt 2H J 50 59 | 16 15 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C(=O)O)OCC(CCCCC(c2ccccc2)c2ccncc2)CO1 | ir: 4 7 7 5 2 11 10 13 13 19 20 21 39 17 23 13 20 18 17 15 59 75 42 36 48 18 10 10 7 9 13 14 13 25 11 2 2 9 8 15 10 45 9 5 8 10 8 2 4 9 5 2 3 8 7 2 4 7 4 4 5 11 8 10 21 7 6 3 13 18 17 8 34 20 24 40 22 83 49 28 27 60 28 8 11 6 9 7 10 16 15 24 14 21 9 14 19 15 6 12 11 12 23 22 18 16 5 8 19 12 7 36 18 9 3 22 15 19 28 12 17 7 10 7 9 6 5 10 13 4 2 7 8 6 2 27 12 2 2 6 8 12 41 100 65 39 11 31 27 17 8 13 11 4 3 6 4 2 5 15 53 46 5 6 3 0 3 6 3 0 3 6 3 0 3 6 3 0 3 6 3 0 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 5 5 2 2 5 5 1 2 5 4 1 2 5 4 1 2 5 4 1 2 5 3 0 3 6 3 0 3 5 3 0 3 6 3 0 3 6 3 1 4 5 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 4 4 1 2 5 4 1 2 6 5 2 3 6 6 3 4 9 10 10 5 7 7 12 7 14 18 8 47 61 61 19 43 24 12 6 7 8 5 4 8 16 3 1 4 4 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1 3 5; 1HNMR: 86 85 m 2H | 73 72 d 4H J 50 | 73 72 m 1H | 71 71 dt 2H J 9 38 | 39 38 m 3H | 36 36 dd 2H J 52 115 | 20 19 m 2H | 18 17 dtd 1H J 68 81 141 | 15 14 m 2H | 15 15 s 3H | 14 12 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cccc(-c2ccsc2)c1 | ir: 6 3 1 4 5 3 0 3 6 2 0 3 5 2 2 5 5 2 1 4 4 3 2 4 4 2 2 4 6 2 6 10 12 3 3 5 5 1 2 9 26 12 18 16 8 8 15 16 27 6 8 10 5 1 4 5 3 0 3 5 4 2 12 11 8 2 6 9 6 3 4 10 5 1 4 5 2 2 6 5 2 2 4 4 3 2 5 4 2 2 4 3 2 6 23 42 8 10 6 4 1 3 5 4 5 4 7 4 2 11 28 7 2 3 6 3 1 3 5 3 1 3 5 3 1 4 8 7 4 6 5 2 2 4 4 3 3 6 7 14 13 55 35 4 3 5 4 4 5 13 8 6 6 5 4 1 2 4 3 1 2 5 3 0 2 5 3 1 3 5 3 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 2 3 4 7 3 6 11 29 19 25 100 22 9 6 6 4 2 4 4 3 1 3 4 3 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 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 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1; 1HNMR: 100 100 s 1H | 80 80 t 1H J 19 | 79 78 dt 1H J 23 68 | 76 75 m 2H | 75 75 t 1H J 17 | 75 74 dd 1H J 17 55 | 74 74 dd 1H J 17 54 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2CC(C)C(=O)NC2C)cc1 | ir: 3 6 6 4 4 3 3 2 6 6 14 20 13 4 5 4 3 10 7 9 2 4 5 4 3 4 3 2 4 8 11 31 50 19 31 25 22 44 13 12 17 10 4 3 11 12 5 5 2 3 2 2 4 12 28 44 18 4 4 3 5 6 4 6 5 11 5 2 5 30 3 2 11 8 2 2 5 27 9 1 2 4 2 1 2 2 1 3 5 5 5 3 2 2 1 3 4 4 3 27 7 6 3 5 9 9 4 2 11 4 1 1 3 3 4 2 5 7 11 16 9 6 2 7 6 9 12 13 9 5 4 6 43 42 10 4 5 6 4 3 2 2 2 4 3 3 4 8 26 37 24 30 44 66 9 7 3 3 2 3 2 0 5 3 2 0 1 3 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 0 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 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 4 4 2 3 3 3 5 7 3 3 6 16 7 22 25 7 22 59 28 9 3 4 4 3 2 2 2 3 2 2 2 3 2 1 3 3 2 3 4 15 16 86 100 17 5 6 9 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 71 71 m 2H | 69 68 m 2H | 61 61 d 1H J 71 | 41 40 dp 1H J 53 73 | 38 38 s 2H | 31 30 m 1H | 27 26 h 1H J 64 | 22 21 dt 1H J 68 143 | 20 19 dt 1H J 68 143 | 12 12 dd 3H J 15 51 | 11 11 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(C)(=O)c1ccc(C(=O)O)cn1 | ir: 2 2 2 2 3 3 2 2 2 2 3 3 2 2 3 3 3 2 3 3 3 13 4 13 3 2 2 3 2 3 2 2 2 2 2 5 3 3 4 4 2 2 2 2 2 2 2 2 2 3 3 5 3 3 8 8 6 3 2 2 2 2 2 3 3 3 3 3 3 7 4 3 3 3 4 4 5 8 6 14 14 3 2 2 2 2 2 2 3 3 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 5 3 3 4 4 6 4 3 2 2 2 2 2 2 2 2 2 2 3 6 3 2 2 2 2 2 3 5 6 3 2 2 2 2 4 6 3 5 6 4 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 4 3 4 6 5 4 5 6 2 1 3 5 1 23 100 9 4 5 1 0 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 90 90 d 1H J 19 | 80 80 dd 1H J 19 89 | 77 76 d 1H J 88 | 42 41 dq 2H J 67 84 | 21 20 d 2H J 130 | 13 12 td 3H J 7 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCC)cc2)cc1 | ir: 2 3 3 5 4 3 1 2 1 2 3 1 3 4 8 5 3 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 7 3 2 2 1 3 2 1 3 3 2 2 2 1 1 2 2 1 2 3 7 15 50 30 4 1 3 5 1 1 2 2 2 3 2 4 10 4 2 2 3 2 2 1 2 1 1 1 1 1 1 1 1 1 3 4 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 8 2 1 1 7 4 3 5 2 3 3 3 3 8 9 1 9 4 2 4 9 6 3 1 1 1 1 1 1 1 1 0 1 2 0 1 2 5 23 10 4 6 0 100 15 15 19 10 6 2 3 2 0 1 1 1 1 4 7 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 3 3 2 1 2 3 3 6 10 12 21 91 30 6 4 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 m 2H | 72 71 m 2H | 71 70 m 2H | 69 69 m 2H | 40 40 t 4H J 63 | 18 17 m 4H | 15 14 m 4H | 14 12 m 12H | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOc1ccc(CCNC(=O)OC(C)(C)C)cc1 | ir: 14 9 4 5 3 2 4 4 3 5 7 7 4 7 4 3 3 2 3 6 5 5 11 7 9 100 11 91 38 11 4 5 8 5 3 2 4 5 2 4 2 0 2 2 2 1 1 2 2 1 2 2 4 39 17 52 10 4 6 3 2 16 21 5 11 3 14 14 10 20 16 12 13 4 7 5 2 2 2 1 1 1 2 3 2 4 7 13 5 3 3 6 3 3 1 3 3 8 11 3 1 1 2 1 1 2 3 2 2 6 10 9 3 3 3 2 1 4 2 9 10 13 16 8 6 6 5 19 13 14 43 13 7 7 6 9 6 29 5 9 8 9 8 26 15 4 9 38 65 34 52 6 6 5 3 0 1 3 4 1 2 4 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 2 2 1 1 1 4 2 4 5 8 5 2 4 6 8 7 11 27 21 13 27 50 26 4 13 6 6 9 8 8 3 3 4 3 1 1 1 1 1 1 1 2 2 6 21 36 29 34 4 3 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 71 70 dt 2H J 9 86 | 69 68 m 2H | 61 60 ddt 1H J 56 114 170 | 54 53 m 1H | 53 52 ddt 1H J 13 24 169 | 52 51 t 1H J 49 | 46 45 dt 2H J 13 55 | 32 31 q 2H J 52 | 28 28 tt 2H J 8 53 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCO[C@H]1CC[C@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)C=C(OS(=O)(=O)C(F)(F)F)C[C@H]32)C1 | ir: 3 7 10 3 3 4 12 6 15 11 38 10 4 7 4 3 0 2 2 1 1 1 2 6 2 3 1 0 2 4 6 2 1 1 1 0 0 1 1 2 1 1 1 0 1 1 5 7 2 5 1 2 2 3 5 3 10 5 4 1 1 3 4 5 8 4 4 6 7 8 24 15 8 2 2 3 2 3 3 6 4 3 4 8 21 100 93 15 3 7 3 4 2 2 1 3 3 26 7 3 3 1 2 2 4 5 2 1 3 3 1 3 6 5 4 3 4 1 2 2 6 5 5 3 2 3 1 2 2 2 2 1 2 2 2 2 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 6 3 2 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 2 1 1 1 3 3 5 4 5 1 2 3 4 7 12 10 7 5 2 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 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 56 56 tp 1H J 10 19 | 46 46 d 1H J 29 | 45 45 d 1H J 29 | 39 38 ddddd 1H J 25 34 42 59 68 | 34 33 s 2H | 28 27 ddd 1H J 9 42 145 | 26 25 ddd 1H J 9 60 145 | 19 17 m 2H | 17 15 m 10H | 14 11 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. |
CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1 | ir: 1 1 1 0 0 1 1 1 1 0 1 1 1 2 4 2 1 3 1 5 3 17 55 10 5 4 3 2 3 1 2 2 2 1 3 5 5 4 3 3 4 3 3 4 2 1 1 0 0 1 0 0 0 1 1 0 1 2 1 0 1 1 1 1 1 1 5 8 5 3 1 1 2 2 6 5 5 9 5 7 13 8 1 0 1 1 1 1 2 1 1 1 1 1 0 1 2 4 3 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 2 3 1 1 2 2 2 1 2 2 3 3 1 1 1 0 1 8 1 0 1 1 0 1 1 1 3 3 6 22 14 16 6 9 8 1 1 1 0 5 14 1 0 0 0 1 1 4 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 1 1 0 0 1 0 0 0 1 0 0 0 1 1 2 2 2 1 2 4 2 0 0 1 1 1 1 25 100 13 1 1 1 1 1 1 1 3 1 3 2 2 5 3 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; 1HNMR: 86 86 dt 1H J 9 16 | 81 81 dt 1H J 9 16 | 77 76 t 1H J 59 | 72 72 s 0H | 46 46 dt 2H J 9 60 | 26 25 hept 1H J 67 | 11 10 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H](C)Nc1cc(C(=O)OC)c(C(F)(F)F)cc1C#N | ir: 7 10 7 11 11 6 2 13 9 12 4 17 20 52 41 15 31 35 19 10 17 8 24 24 36 20 7 6 6 3 6 12 4 2 5 13 5 4 5 9 14 9 12 9 7 1 4 7 6 3 3 6 3 0 3 9 7 1 3 7 3 3 5 13 6 4 40 19 24 11 8 9 6 4 7 9 6 3 5 7 3 2 6 5 3 2 4 4 2 2 8 8 3 3 6 9 22 5 9 47 17 4 9 6 10 27 22 14 1 5 9 7 14 91 100 25 5 12 12 10 6 10 10 10 20 8 17 7 7 8 6 4 4 12 17 15 11 10 20 4 3 6 6 4 7 8 7 12 15 57 9 58 73 23 10 8 11 8 4 2 2 5 4 2 18 7 3 1 3 5 3 0 3 5 2 1 3 5 2 1 3 4 4 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 5 3 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 4 3 4 6 4 2 4 5 3 1 3 8 4 2 7 16 26 4 20 17 20 6 6 5 3 1 3 6 3 2 4 5 3 2 4 5 6 4 6 15 15 23 42 70 64 26 39 6 6 7 6 4 3 3 5 4 3 2 4 3 1 2 5 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1; 1HNMR: 79 79 q 1H J 20 | 76 75 s 1H | 53 52 d 1H J 82 | 39 39 s 2H | 36 35 dddt 1H J 15 47 78 124 | 17 16 dqd 1H J 47 72 128 | 15 14 dqd 1H J 46 72 128 | 12 11 d 3H J 62 | 10 9 td 3H J 15 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC[C@H](NCc1ccc(CN)cc1)C(=O)OC1CCCC1 | ir: 0 0 3 2 4 2 2 2 3 4 10 2 3 1 1 2 1 1 1 1 2 3 2 1 1 1 1 1 1 4 0 0 0 1 1 1 1 5 3 2 2 1 3 2 2 3 16 25 4 10 5 6 6 4 10 10 8 8 8 16 7 7 2 6 22 9 3 2 6 2 7 20 9 7 3 5 3 2 3 15 16 2 1 0 1 2 1 1 1 1 1 2 2 3 12 13 4 4 2 2 4 13 9 3 1 2 1 9 7 3 10 8 16 15 4 3 2 1 2 5 3 6 5 7 6 9 3 6 6 11 4 6 11 20 12 14 2 4 2 1 0 2 4 12 30 1 2 3 9 1 1 1 4 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 2 3 1 1 0 3 4 3 10 19 5 37 15 13 2 3 2 3 1 1 2 2 1 1 5 3 12 14 11 7 11 17 100 23 88 35 24 4 3 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 s 4H | 50 49 p 1H J 38 | 41 40 m 3H | 39 38 m 2H | 37 35 m 2H | 33 33 dt 1H J 56 79 | 19 17 m 4H | 17 16 m 3H | 15 14 t 2H J 63 | 12 11 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCc1nsc(N)n1 | ir: 1 2 2 1 1 2 4 3 3 4 5 9 5 5 7 4 4 2 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 2 0 1 1 1 3 6 2 1 1 2 5 9 2 1 1 1 1 1 1 2 1 1 1 1 0 1 1 3 2 1 3 2 1 1 0 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 0 1 6 8 15 1 0 1 2 1 0 1 1 3 1 2 1 3 4 2 1 1 1 4 1 1 1 1 4 3 4 1 1 1 1 2 3 2 3 8 11 12 11 4 3 2 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 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 2 4 10 26 16 33 3 1 0 1 2 1 1 1 100 59 28 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 61 60 s 2H | 39 39 d 2H J 46 | 37 36 qt 1H J 45 59 | 26 26 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(=O)OC1=C[C@H](C)CCCCCCCCCCCC1 | ir: 5 10 5 7 6 16 8 7 5 3 4 3 2 2 2 2 6 4 2 2 2 9 5 3 12 2 2 1 2 8 12 6 16 4 4 9 6 8 10 6 15 7 8 11 7 7 7 4 3 4 3 4 7 5 6 7 8 4 3 5 2 4 3 5 8 21 65 17 11 10 5 1 4 5 12 3 2 8 2 1 2 2 1 1 2 1 1 2 2 3 3 2 3 7 8 11 11 8 11 5 4 7 2 5 10 15 28 32 25 48 30 49 44 44 27 17 17 18 27 42 21 30 32 8 2 6 15 10 4 9 5 4 21 17 9 8 5 6 7 6 5 12 4 16 74 5 7 5 2 2 2 1 2 2 2 1 1 5 9 33 12 0 2 3 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 9 8 2 16 32 44 15 13 12 6 21 5 29 38 100 27 41 29 13 4 4 3 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 1 1 1 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: 51 50 m 1H | 24 22 m 5H | 17 15 m 5H | 15 13 m 15H | 14 14 s 4H | 11 10 dd 3H J 11 71 | 10 9 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CCN(C(=O)NC(C(=O)NC2(N)C(=O)NC2C)c2ccccc2)C(=O)C1=O | ir: 2 2 2 1 1 2 2 1 0 2 2 1 1 2 6 2 2 7 11 2 6 3 4 2 2 2 4 4 2 4 3 8 8 8 6 3 7 4 5 9 51 31 7 3 2 3 3 5 12 11 10 3 2 3 3 7 5 9 7 4 4 7 2 9 11 17 27 7 5 6 2 2 4 3 1 2 2 3 1 1 2 3 1 6 12 10 6 2 5 3 1 1 6 4 3 2 6 9 5 3 3 2 1 2 3 4 1 1 2 2 0 1 4 6 4 5 5 8 7 6 5 5 4 3 11 4 1 2 3 2 1 5 23 10 10 20 3 3 1 1 1 2 5 17 24 16 30 7 12 10 4 20 24 24 5 9 11 1 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 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 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 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 2 1 2 2 1 2 2 3 2 2 4 3 7 8 7 2 1 1 2 2 1 1 2 2 2 3 3 6 11 10 5 3 4 3 9 100 49 10 21 8 8 4 4 4 1 2 2 2 1 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 87 86 d 1H J 73 | 75 75 m 2H | 75 74 s 1H | 74 73 m 3H | 67 66 d 1H J 59 | 57 57 m 1H | 39 39 m 3H | 36 35 m 2H | 34 34 q 2H J 77 | 19 19 s 2H | 12 11 t 3H J 77 | 10 10 d 3H J 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1[C@@H](CCc2ccc(NC(c3ccc(Br)cn3)C(F)(F)F)cc2)COC1(C)C | ir: 3 9 14 14 2 5 5 6 21 16 21 10 11 4 7 8 9 10 3 3 11 7 5 5 3 2 1 4 1 1 1 7 5 9 12 53 7 0 2 4 2 3 3 2 2 6 3 2 1 4 4 8 19 14 15 11 9 1 5 5 2 2 2 1 1 1 1 3 5 22 3 3 1 2 3 2 1 2 1 1 1 0 3 1 1 0 1 3 3 5 2 3 3 10 4 2 2 3 7 17 7 21 4 2 7 8 9 6 4 2 3 2 1 4 4 10 8 13 22 8 6 5 6 5 2 3 4 5 10 12 13 42 1 6 4 1 2 17 40 4 4 27 0 2 2 0 1 5 10 2 16 100 12 25 3 1 1 2 5 1 1 1 1 7 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 1 1 0 1 1 1 1 2 3 1 1 2 1 1 1 1 2 3 4 6 15 21 7 10 22 25 7 4 4 5 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 12 30 31 12 5 2 1 1 2 1 0 1 1 2 0 0 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 d 1H J 18 | 78 77 m 2H | 71 70 dt 2H J 9 77 | 66 65 m 2H | 64 64 d 1H J 102 | 58 57 dtd 1H J 75 82 103 | 39 38 m 2H | 38 37 m 1H | 28 27 m 1H | 27 26 m 1H | 21 20 m 1H | 19 18 dq 1H J 69 128 | 16 16 s 3H | 15 14 d 10H J 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 | ir: 2 2 3 1 1 2 1 2 3 1 1 1 1 1 2 3 7 4 1 1 4 2 1 5 2 1 1 6 1 1 1 1 1 3 14 3 2 2 1 1 2 2 18 2 1 3 13 6 1 2 2 2 2 1 2 2 10 2 1 1 1 2 2 1 1 1 2 2 1 1 1 2 2 1 3 2 1 1 2 2 4 10 4 4 12 6 2 1 1 1 1 0 1 1 1 1 2 3 4 2 3 6 2 3 2 1 1 14 3 9 3 4 21 3 4 7 3 2 11 3 3 4 7 5 2 1 3 4 4 2 2 9 4 2 1 2 5 6 4 14 1 1 1 4 5 7 2 1 1 1 6 4 100 5 1 1 1 0 1 3 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 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 3 2 3 2 8 2 5 7 7 14 9 27 7 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 0 0 0 1 0 0 0 1; 1HNMR: 79 79 dd 1H J 14 86 | 78 78 dd 1H J 14 75 | 75 74 td 1H J 13 73 | 74 73 ddd 1H J 13 70 85 | 40 39 dd 1H J 69 116 | 37 37 dd 1H J 70 115 | 36 35 t 4H J 52 | 33 32 m 2H | 29 27 m 4H | 26 26 m 1H | 24 23 ddt 2H J 17 31 70 | 24 23 m 1H | 20 19 dqd 1H J 46 69 93 | 17 12 m 15H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCO)s1 | ir: 12 11 16 8 16 23 12 9 13 5 11 11 8 11 12 6 12 4 8 10 7 5 3 9 5 2 1 4 5 6 11 17 10 2 9 11 11 13 10 6 3 1 4 4 3 22 100 53 17 13 5 6 6 3 4 3 5 4 7 3 6 10 9 5 2 4 4 13 31 15 4 4 1 3 2 2 2 1 3 5 3 5 4 4 3 5 15 9 6 9 18 16 5 35 10 8 3 3 16 16 9 6 10 28 31 12 7 6 2 6 8 5 7 10 59 5 3 5 7 3 1 3 3 6 2 6 3 9 7 10 2 1 1 1 2 1 2 4 6 6 4 4 6 21 19 7 2 2 3 4 13 17 3 7 3 4 10 3 1 0 1 3 3 2 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 0 0 1 1 1 0 1 2 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 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 2 2 1 2 1 2 2 3 2 2 5 9 5 3 3 5 6 5 7 16 19 8 12 51 67 24 6 7 3 5 31 29 9 7 5 5 2 2 2 2 2 2 2 2 3 5 26 97 43 4 3 3 1 1 2 3 1 1 2 2 1 1 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 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: 89 89 s 1H | 79 79 t 1H J 21 | 75 74 ddd 1H J 13 21 77 | 74 73 dd 1H J 76 103 | 73 73 t 1H J 8 | 73 72 ddd 1H J 13 22 102 | 39 39 q 2H J 55 | 30 29 td 2H J 9 56 | 27 27 t 1H J 54 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)c1ccc(Cl)c2nc(Nc3ccc(Br)cc3OC(F)(F)F)n(CCCCO)c12 | ir: 2 2 4 3 5 3 2 3 7 7 3 2 4 3 1 4 8 3 2 1 2 2 2 2 2 6 35 12 16 4 3 2 3 4 1 3 2 5 3 3 3 2 2 1 1 1 1 1 2 1 3 1 3 11 27 14 5 3 4 3 1 1 2 4 4 20 3 5 4 2 1 1 2 1 1 1 1 1 4 1 2 2 2 3 6 3 1 5 9 22 31 8 9 2 5 4 0 12 41 100 9 14 17 9 2 2 2 4 12 7 2 2 2 3 2 3 2 5 7 5 3 4 4 2 4 5 2 1 1 1 0 2 4 7 3 2 2 2 2 4 4 3 1 3 7 5 3 2 1 6 8 3 7 18 8 10 96 10 4 2 3 2 2 9 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 0 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 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 2 1 2 2 2 3 3 2 1 2 2 2 3 7 5 9 23 22 8 5 4 4 2 5 15 4 2 2 1 1 1 1 3 1 2 3 2 3 6 5 9 90 23 5 6 4 2 2 2 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 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: 85 85 s 1H | 75 74 m 2H | 74 74 d 1H J 90 | 73 72 dd 1H J 22 81 | 72 72 dd 1H J 7 90 | 42 42 t 2H J 66 | 36 35 m 2H | 30 29 m 1H | 28 27 t 1H J 59 | 20 19 tt 2H J 66 77 | 18 17 dqd 2H J 60 69 130 | 17 15 m 4H | 9 8 td 6H J 15 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC[C@H](N)C(=O)Nc1ncc(C(C)C)s1 | ir: 13 6 16 12 8 8 10 13 7 10 5 9 7 5 7 6 4 7 5 6 12 5 9 7 5 9 8 34 9 10 15 13 14 22 16 13 11 5 13 6 7 6 14 18 5 7 4 6 8 27 32 18 25 6 7 7 10 18 9 100 15 19 14 10 6 7 4 4 4 7 41 13 19 18 15 24 48 32 11 8 55 14 18 7 6 6 6 12 11 13 15 11 39 11 9 8 8 7 16 5 8 11 1 19 17 11 20 22 23 65 57 27 22 11 10 7 10 21 36 58 38 24 12 13 8 6 13 11 13 41 41 20 17 17 20 16 7 11 2 6 8 15 15 9 5 8 10 25 27 52 22 5 3 3 1 0 1 1 1 1 1 1 1 1 1 1 2 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 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 2 1 2 2 2 2 1 2 2 4 2 6 7 8 16 7 19 9 19 10 11 16 7 21 26 57 58 86 67 30 15 12 46 27 5 4 1 2 3 1 1 3 4 1 7 12 10 5 5 5 9 6 31 100 96 36 18 8 7 5 2 3 3 1 2 2 2 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 75 75 d 1H J 7 | 51 50 d 2H J 55 | 38 37 p 1H J 53 | 31 30 pd 1H J 7 66 | 19 18 dtd 1H J 50 60 150 | 16 15 dtd 1H J 50 60 150 | 15 14 m 1H | 14 13 m 8H | 10 9 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC(CCc1ccccc1Cl)Cn1ccnc1 | ir: 4 5 5 9 9 11 13 13 9 5 6 5 5 5 4 4 5 4 5 5 4 4 4 5 4 4 4 4 4 5 5 4 4 9 17 34 81 35 12 35 20 24 39 19 9 4 5 6 6 5 4 4 5 5 6 6 6 10 6 6 11 10 5 5 5 6 9 8 7 8 7 9 6 7 8 9 7 7 6 7 13 9 19 24 12 10 10 21 76 25 26 15 53 32 12 7 14 17 20 19 14 12 20 22 43 16 14 12 7 7 6 6 11 8 17 16 11 19 12 10 14 14 13 9 6 5 6 6 6 8 6 7 7 5 10 13 16 26 12 7 8 9 6 5 5 4 5 15 16 7 5 4 4 5 4 4 4 5 5 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 5 4 3 4 4 4 3 4 4 4 3 4 5 4 3 4 4 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 4 4 3 4 4 4 3 4 5 4 4 4 5 3 3 5 4 3 3 5 5 3 4 5 5 3 5 10 9 8 26 26 11 7 11 13 14 4 15 17 28 2 54 100 58 94 54 0 17 9 7 2 6 8 4 2 4 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 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 78 77 tt 1H J 9 18 | 73 73 dd 1H J 19 74 | 73 72 m 2H | 72 71 m 2H | 71 70 dd 1H J 17 41 | 40 39 ddt 1H J 55 62 115 | 39 38 ddt 1H J 9 55 130 | 37 36 ddt 1H J 8 55 130 | 31 31 d 1H J 53 | 29 28 dtd 1H J 8 82 154 | 28 27 dtd 1H J 7 83 154 | 20 19 dtd 1H J 62 83 134 | 18 17 dtd 1H J 61 82 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(CN2C(=O)C(CO)(c3cc4c(cc3O)OCO4)c3ccccc32)cc1 | ir: 1 2 3 1 2 2 1 1 4 1 2 3 7 3 1 1 2 6 4 4 3 8 3 3 2 2 2 0 2 1 1 3 1 1 1 1 1 1 1 4 1 0 7 14 2 1 2 1 1 2 1 0 0 1 1 1 4 2 1 0 0 1 1 1 1 2 2 1 15 1 1 2 1 0 1 1 0 0 1 0 1 1 1 0 1 8 10 5 2 21 4 8 2 7 6 2 0 1 3 2 1 0 1 2 13 1 0 1 1 0 0 1 1 0 0 10 3 1 1 1 2 1 1 1 1 3 3 1 0 1 1 0 2 1 1 0 0 1 1 0 1 4 3 17 3 2 1 0 13 3 4 2 1 10 2 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 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 4 2 2 53 14 3 8 16 7 4 2 100 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 74 74 m 1H | 74 72 m 7H | 68 68 s 1H | 64 64 s 1H | 59 59 m 2H | 53 53 dt 1H J 9 126 | 53 52 dt 1H J 9 126 | 48 47 dd 1H J 64 115 | 45 44 dd 1H J 64 114 | 39 39 s 2H | 34 34 t 1H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C(c2ccccc2)C(=NO)CCN1CCc1ccccc1 | ir: 5 10 9 10 13 54 16 23 12 18 58 16 10 12 5 8 2 6 10 13 8 2 5 8 2 3 2 3 10 13 14 21 8 16 17 10 8 4 10 17 20 52 15 6 6 4 4 7 4 8 4 3 3 4 4 5 4 2 2 2 2 6 4 3 3 1 6 3 6 18 4 1 4 4 18 12 6 27 35 11 26 6 2 2 4 5 3 2 32 33 8 3 2 4 7 13 10 16 19 15 11 7 13 6 5 2 1 4 3 4 6 14 4 4 1 3 3 2 3 3 8 7 25 19 4 4 7 11 6 6 4 3 2 4 2 10 3 3 2 1 2 5 9 41 21 19 38 15 13 38 7 4 16 8 3 4 2 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 3 2 1 2 3 2 3 5 8 6 15 12 24 15 100 30 11 13 4 2 5 3 3 33 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 74 73 m 2H | 73 73 m 4H | 73 72 m 4H | 47 46 d 1H J 11 | 38 36 m 3H | 34 34 ddd 1H J 31 59 114 | 30 29 ddd 1H J 31 58 132 | 29 28 t 2H J 64 | 28 28 ddd 1H J 31 59 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(CNC(=O)[C@H]2CC[C@@H](C)N(c3cc(-c4ccc5c(N)n[nH]c5c4)nc(N)n3)C2)cc1 | ir: 4 3 3 3 3 2 4 4 5 4 2 3 4 5 5 8 7 8 6 5 4 4 6 4 5 6 4 3 3 6 3 3 5 8 8 9 12 25 12 6 7 8 3 6 6 3 3 3 5 3 3 3 8 3 4 3 3 3 2 2 2 4 2 2 3 9 6 2 2 2 3 2 3 2 2 2 2 3 4 3 2 4 2 2 5 2 2 2 2 2 3 4 3 3 7 3 5 3 2 6 2 2 2 2 2 2 2 3 2 2 3 3 10 4 3 3 2 2 3 3 3 3 3 4 4 5 3 3 3 2 2 2 2 2 3 3 3 8 3 5 4 2 10 8 19 52 11 29 12 6 5 4 12 11 15 7 7 3 6 14 15 6 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 2 3 4 5 5 4 20 8 3 3 4 2 2 3 3 2 2 2 3 2 2 3 3 4 5 11 6 3 5 5 10 3 4 10 8 5 3 100 10 9 4 0 1 3 2 1 1 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 80 80 m 2H | 78 78 dd 1H J 22 97 | 72 72 dt 2H J 9 77 | 72 71 m 3H | 66 66 s 1H | 59 59 s 2H | 59 58 s 2H | 45 44 m 2H | 41 40 dd 1H J 41 138 | 40 39 dd 1H J 67 138 | 36 35 pd 1H J 46 77 | 28 28 m 1H | 24 23 d 3H J 8 | 20 19 ddt 1H J 49 77 135 | 19 18 dddd 1H J 46 52 79 124 | 18 17 dtd 1H J 52 77 135 | 17 16 dtd 1H J 51 75 125 | 13 12 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccc2c1C(=O)N(C1CCNCC1)C2=O)c1ccc(Cl)s1 | ir: 5 3 2 2 1 2 2 2 2 2 2 2 3 2 2 2 2 4 2 2 2 3 3 3 2 3 2 2 4 3 4 3 2 2 3 2 2 2 3 3 6 5 4 4 4 4 13 12 4 2 9 6 2 3 3 3 4 7 3 2 3 2 2 1 2 2 2 2 4 2 2 1 1 3 2 2 2 2 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 2 2 2 14 3 3 4 8 13 4 5 11 8 5 4 4 4 4 3 11 6 7 3 8 9 5 6 4 2 2 2 2 2 2 10 3 3 3 2 23 6 2 1 3 2 1 5 5 22 5 100 0 2 4 12 2 2 30 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 2 1 2 2 2 2 3 2 3 10 16 7 4 2 2 2 2 1 2 2 2 2 2 2 2 2 4 5 3 28 6 2 9 12 5 9 5 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 dd 1H J 14 78 | 77 77 dd 1H J 13 69 | 77 76 dd 1H J 69 78 | 74 74 d 1H J 68 | 71 70 d 1H J 68 | 45 45 p 1H J 38 | 32 31 p 1H J 31 | 31 30 dddd 2H J 23 31 51 128 | 29 28 dddd 2H J 23 30 52 128 | 21 21 dddd 2H J 22 37 50 126 | 19 18 dddd 2H J 24 38 51 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSCC(=O)c1cccc(C(=O)O)c1O | ir: 8 9 7 8 14 8 15 8 8 9 13 20 15 20 13 11 13 33 32 40 58 41 28 55 17 36 28 22 62 25 44 21 25 56 12 6 9 11 15 100 16 12 12 43 22 11 11 10 12 22 12 10 11 8 8 8 8 6 9 8 7 7 7 8 7 7 7 7 7 8 9 8 11 19 11 12 37 70 31 20 16 10 12 11 25 41 14 57 14 10 11 11 12 52 53 14 8 11 12 9 7 7 7 14 50 22 13 10 15 15 16 10 5 11 17 22 15 40 15 57 16 18 21 21 10 10 8 7 7 7 7 7 9 10 9 8 7 7 11 11 19 11 21 17 32 41 60 9 10 9 11 63 8 9 8 8 8 9 15 24 10 8 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 7 7 7 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 7 7 7 7 7 8 8 9 9 10 8 7 8 11 9 16 25 16 10 0 42 28 74 36 21 11 13 10 43 51 12 9 7 7 8 8 6 6 7 8 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 6 6 7 7 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6; 1HNMR: 79 78 ddd 3H J 12 71 84 | 72 71 m 1H | 42 41 s 2H | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cn1c(=O)sc2ccc(Cl)cc21)Sc1ccccc1 | ir: 2 5 15 21 6 2 4 7 1 1 2 4 14 3 1 1 1 2 1 5 2 2 5 2 5 1 2 2 4 11 6 5 3 1 2 2 2 5 4 6 46 7 3 3 4 1 2 1 1 1 1 1 2 5 22 0 1 1 1 1 1 1 1 1 1 3 3 3 22 4 5 3 8 1 3 2 2 6 1 1 1 1 1 2 7 2 3 6 2 1 1 2 4 4 1 2 4 5 2 1 1 1 1 5 11 1 2 1 0 3 10 11 19 4 1 2 6 15 6 7 3 1 1 1 1 1 2 6 2 1 2 1 1 2 21 2 4 6 7 6 3 26 44 14 58 11 3 8 10 2 2 20 4 4 1 1 1 2 1 1 7 5 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 0 0 1 0 0 0 0 1 1 0 1 1 1 2 6 3 2 1 2 3 2 0 6 2 13 16 100 53 21 7 7 5 13 2 2 1 1 1 1 0 1 1 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 1H J 21 | 79 78 d 1H J 82 | 75 74 m 2H | 74 73 m 3H | 73 73 ddt 1H J 15 62 75 | 46 46 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCC(C)c1cc(C(C(F)(F)F)C(F)(F)F)ccc1N | ir: 11 11 5 9 11 2 1 1 1 1 3 4 5 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 2 2 3 2 2 1 0 3 7 11 1 1 1 1 1 1 9 8 2 1 2 1 0 1 1 0 0 1 1 1 1 2 1 1 0 1 2 2 2 2 6 6 1 1 1 1 1 3 3 2 6 1 1 1 3 3 5 3 1 2 2 10 3 0 6 23 12 14 3 1 1 2 2 0 1 2 2 0 1 2 2 1 2 4 7 6 2 3 2 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 2 2 4 2 3 7 4 15 27 10 1 1 1 1 5 2 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 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 2 3 3 1 2 2 4 7 5 6 2 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 5 13 0 1 1 0 0 1 1 0 1 4 27 100 39 2 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 72 72 dd 1H J 7 21 | 71 71 m 1H | 69 68 d 1H J 76 | 41 40 m 1H | 39 38 s 2H | 28 27 m 1H | 18 17 dtd 1H J 71 88 132 | 16 14 m 2H | 13 11 m 5H | 9 8 dd 6H J 66 135 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(CC=CCC(=O)O)C(=O)O | ir: 1 2 1 1 3 4 3 5 6 3 3 7 17 11 11 8 4 3 14 30 46 53 52 22 26 13 4 3 1 2 1 2 1 1 3 19 4 5 2 1 1 1 1 1 1 5 3 3 2 3 4 3 10 5 2 3 2 3 1 3 2 2 4 9 9 4 2 6 13 23 9 3 5 5 19 19 17 15 39 100 12 16 9 14 5 9 2 1 4 2 1 1 2 2 2 3 4 2 3 2 2 1 1 1 1 1 1 1 2 3 4 1 1 1 1 0 1 1 1 3 4 8 10 10 16 8 8 6 8 4 3 4 10 27 16 8 1 3 5 5 5 10 15 31 22 12 6 3 1 1 1 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 1 1 2 1 2 4 9 5 5 3 2 0 1 0 0 2 3 6 88 55 33 4 5 17 35 24 6 5 6 2 3 4 3 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; 1HNMR: 96 95 s 1H | 76 76 d 2H J 66 | 57 56 ttd 2H J 9 34 47 | 39 38 m 1H | 31 30 m 2H | 26 25 m 1H | 24 22 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C(=O)O)C(c1ccccc1)c1ccc2c(ccn2-c2ccc(F)cc2)c1 | ir: 2 1 2 1 3 2 1 5 3 2 9 13 4 2 2 3 4 4 8 9 11 90 98 13 3 5 10 4 3 6 2 20 17 14 10 1 5 19 8 2 23 9 2 0 2 1 1 0 1 1 1 3 3 1 26 14 11 21 2 3 3 3 2 0 1 3 5 5 6 12 2 0 2 2 1 1 3 13 34 6 1 2 1 7 2 2 7 10 7 9 9 6 5 6 8 3 2 3 1 1 1 5 3 4 4 2 2 1 2 1 0 1 2 5 6 7 2 3 5 9 5 9 4 5 9 4 3 2 1 1 3 2 2 3 5 14 3 2 3 22 10 6 4 25 17 25 2 14 6 2 2 9 13 7 3 5 2 1 1 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 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 1 0 0 0 0 0 0 0 1 1 1 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 1 0 0 0 1 0 0 0 1 1 2 0 1 1 0 1 1 1 1 2 4 2 3 11 16 21 100 37 26 22 17 7 11 3 3 19 49 6 2 1 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 79 79 m 1H | 78 77 d 1H J 73 | 75 75 d 1H J 51 | 75 74 m 2H | 73 73 m 2H | 73 72 m 2H | 73 72 m 1H | 71 71 m 1H | 71 71 m 2H | 68 68 dd 1H J 21 50 | 43 43 tdt 1H J 10 21 26 | 13 13 d 3H J 15 | 13 12 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)C(C)C)C(=O)N3c3ccccc3Cl)CC2)c1 | ir: 14 5 7 5 8 8 12 13 2 2 3 8 4 6 5 2 1 2 2 1 1 1 2 2 2 1 2 2 1 7 9 2 5 8 26 9 15 5 8 8 47 43 25 6 9 8 3 1 2 8 2 2 6 5 2 3 2 1 2 1 2 1 2 3 16 9 4 13 10 6 11 4 5 4 13 2 3 3 2 1 1 18 5 2 10 4 19 28 32 9 2 5 4 2 6 1 9 4 2 4 5 4 4 5 8 6 2 6 26 17 14 7 4 4 13 8 6 6 1 4 7 8 3 7 4 3 2 3 1 2 3 26 5 10 1 4 9 17 3 2 3 16 7 5 4 1 6 26 26 12 4 2 2 100 17 4 1 0 1 1 1 0 3 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 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 1 0 0 1 1 0 0 1 0 1 1 2 2 1 1 1 2 2 2 3 3 4 8 4 3 5 24 14 16 37 25 6 7 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 74 m 1H | 73 73 m 2H | 71 70 m 1H | 69 69 dq 1H J 10 86 | 68 67 m 1H | 66 66 d 1H J 30 | 51 51 t 1H J 55 | 43 42 dd 1H J 55 115 | 40 40 dd 1H J 55 114 | 36 35 m 4H | 33 33 t 4H J 51 | 31 30 p 1H J 89 | 23 23 d 3H J 9 | 23 22 d 3H J 10 | 13 13 dd 6H J 27 89 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(CO)cc34)c2)cc1 | ir: 7 5 3 3 3 4 2 4 5 4 6 7 5 3 4 16 7 6 6 7 3 11 19 13 9 9 11 8 12 10 9 22 11 7 7 14 24 8 18 24 26 43 41 15 24 8 11 14 12 5 3 10 22 31 30 8 18 9 5 4 3 9 5 3 3 2 5 6 5 7 5 3 3 3 2 2 2 2 3 2 2 4 4 3 4 3 2 3 6 20 7 5 11 15 5 12 18 15 18 12 3 4 4 8 3 4 2 2 3 3 2 4 5 7 4 14 2 3 5 3 12 14 13 7 3 5 6 4 3 8 4 3 0 10 43 25 15 3 11 13 5 2 5 49 23 5 4 5 2 7 30 25 6 6 6 15 54 19 23 20 5 30 5 10 3 6 30 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 2 1 2 3 3 2 6 11 11 29 34 16 12 31 8 7 3 3 2 3 3 2 2 2 3 2 4 28 3 2 3 4 9 21 29 69 100 14 4 6 22 6 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 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; 1HNMR: 86 86 s 1H | 86 85 s 1H | 81 81 ddt 2H J 9 21 97 | 79 79 m 2H | 78 78 s 2H | 78 77 ddd 1H J 13 22 80 | 77 76 tt 1H J 9 22 | 73 73 t 1H J 79 | 72 71 ddq 1H J 9 20 77 | 70 70 m 3H | 47 47 ddt 4H J 9 42 52 | 38 38 s 3H | 28 27 t 1H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CC(=O)OCC1=O | ir: 6 3 2 3 1 1 1 1 1 1 1 1 0 1 1 0 0 2 14 18 1 1 0 1 1 0 0 0 0 0 0 1 4 1 0 2 0 0 0 0 0 0 0 1 1 8 2 3 2 1 0 0 1 0 1 2 1 0 0 0 0 0 0 0 1 1 1 1 1 8 1 0 1 0 0 0 8 1 0 0 0 0 0 0 0 0 0 0 0 1 2 5 0 1 0 1 1 1 0 1 0 0 1 1 11 2 0 1 3 2 0 0 1 1 1 1 1 7 8 6 0 2 5 2 2 4 4 1 1 0 0 1 1 3 1 0 0 0 0 0 1 0 6 7 100 24 1 1 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2 2 1 1 0 1 1 1 5 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 48 48 s 2H | 41 41 s 2H | 30 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cccc2c1[nH]c1cccc(OCC3CO3)c12 | ir: 9 4 2 6 40 24 5 8 11 8 4 6 8 4 4 7 10 6 6 9 25 4 3 6 8 3 8 7 7 3 3 7 7 4 6 9 18 21 10 22 19 3 4 8 9 14 22 81 100 33 40 9 5 5 8 10 5 1 5 9 5 1 6 10 6 1 7 9 6 3 8 11 7 4 7 7 6 9 46 7 24 20 14 8 4 3 6 6 3 3 7 5 9 90 15 12 8 5 14 14 2 5 8 8 19 25 12 7 16 38 59 12 2 4 10 5 0 7 22 13 3 7 9 5 2 7 13 26 20 8 8 4 8 15 22 10 23 22 9 6 8 13 10 12 6 7 11 7 6 7 7 6 4 7 5 9 7 17 21 22 45 46 8 3 6 8 5 1 5 8 5 1 5 8 4 1 5 7 4 1 5 7 4 2 5 7 4 2 5 7 3 2 6 7 3 3 6 6 3 3 6 6 3 3 6 6 2 3 6 5 2 3 7 5 2 4 7 5 2 4 7 5 2 4 7 5 1 4 7 4 2 5 7 4 2 5 7 4 2 5 7 4 2 5 6 3 2 5 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 5 2 4 7 5 4 7 7 6 3 6 12 10 6 8 19 13 46 51 34 72 31 28 8 7 4 6 7 6 4 6 8 4 3 6 7 4 4 8 8 5 5 10 11 21 71 40 33 7 4 8 6 3 4 7 6 3 4 6 5 3 4 6 5 2 4 7 5 2 4 7 4 2 4 7 4 2 5 7 4 2 5 6 4 2 5 6 4 2 5 6 4 3 5 6 4 3 5 6 3 3 5 6 3 3 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 2 4 6 4 2 4 6 4 2; 1HNMR: 94 93 d 1H J 38 | 79 78 m 1H | 74 73 td 1H J 51 75 | 73 73 t 1H J 80 | 72 71 m 1H | 72 71 m 1H | 67 67 m 1H | 43 42 dd 1H J 32 114 | 40 40 dd 1H J 33 115 | 34 34 p 1H J 30 | 29 29 dd 1H J 29 77 | 28 27 dd 1H J 28 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(COc1ccc(OC)cc1Br)OCC | ir: 3 4 4 4 8 11 7 14 7 9 9 4 3 4 3 2 2 3 3 2 2 2 2 2 2 2 2 1 1 2 3 2 3 2 4 2 3 11 2 1 2 2 2 1 2 3 2 1 2 3 5 8 9 21 24 39 13 10 4 3 3 4 11 10 18 30 39 31 9 8 6 9 13 12 10 67 57 15 7 8 85 9 7 4 4 4 2 2 3 6 3 2 2 2 2 4 4 3 3 5 6 2 1 2 2 2 2 3 3 2 2 3 6 8 5 3 4 4 5 5 5 3 4 4 6 7 3 9 11 9 4 3 2 2 1 2 2 2 2 4 19 3 1 2 2 2 2 3 6 21 8 6 17 7 4 3 3 1 2 2 2 6 3 2 2 1 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 3 2 2 3 4 3 3 2 3 3 2 2 3 9 34 10 10 100 35 14 4 0 3 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 71 71 d 1H J 20 | 69 68 dd 1H J 21 89 | 68 68 d 1H J 90 | 49 48 t 1H J 26 | 43 43 d 2H J 27 | 38 38 s 2H | 37 36 dq 2H J 63 114 | 36 35 dq 2H J 63 113 | 12 12 t 6H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Oc2ccc(-c3nn(C4CCCN(C#N)C4)c(N)c3C(N)=O)cc2)ccc1F | ir: 3 4 10 3 1 2 2 2 2 3 2 2 1 2 3 7 7 5 8 10 9 16 4 2 3 2 2 3 4 3 3 2 1 2 1 1 3 1 2 3 1 1 1 2 4 1 4 8 20 15 3 4 3 4 10 6 6 5 2 0 1 1 2 0 1 2 1 1 1 4 2 2 2 2 1 1 2 2 1 1 1 2 1 4 15 6 5 5 2 3 12 3 2 1 2 1 1 1 1 1 1 1 0 1 2 0 1 1 2 1 1 2 2 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 3 4 1 1 1 2 6 1 1 0 0 2 3 10 3 0 0 1 1 2 2 4 1 1 9 13 2 1 2 1 9 42 11 4 2 17 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 2 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 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 1 1 1 0 1 1 2 1 1 1 1 2 2 1 1 3 2 3 10 27 10 4 2 1 1 1 1 0 1 1 0 0 1 1 0 0 3 27 4 1 1 0 1 0 1 1 0 2 8 25 100 5 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; 1HNMR: 81 81 s 2H | 76 76 m 2H | 73 73 s 2H | 71 70 m 3H | 69 69 ddd 1H J 21 36 86 | 67 67 m 1H | 47 46 tt 1H J 14 32 | 34 33 m 3H | 31 31 dd 1H J 14 118 | 23 23 d 3H J 35 | 21 20 m 1H | 20 19 m 1H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=S)Nc1ncc(C(F)(F)F)cc1Oc1ccccc1 | ir: 2 1 1 1 2 1 2 3 5 2 1 3 2 4 2 2 3 4 1 1 2 2 2 1 7 15 24 43 34 13 40 11 12 2 5 4 4 7 10 11 16 13 8 1 5 4 6 5 2 1 1 2 1 2 2 3 6 0 1 1 1 0 1 2 1 1 1 5 15 1 2 2 2 3 10 6 1 3 3 2 1 1 1 2 1 0 2 4 11 8 2 3 3 3 4 3 1 1 8 19 2 2 2 2 3 2 2 1 1 10 7 2 0 1 2 4 55 4 4 3 53 4 0 2 4 26 10 3 2 3 2 1 1 1 1 3 1 1 1 1 3 5 17 18 10 8 18 10 5 13 4 6 8 6 7 5 2 8 60 11 6 14 2 2 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 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 2 1 1 1 3 1 4 24 22 5 4 1 1 1 1 1 1 1 1 0 1 1 1 1 5 9 1 2 3 6 44 17 5 4 2 2 41 100 6 5 0 1 6 4 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 82 82 p 1H J 13 | 79 78 s 2H | 76 75 dq 1H J 9 18 | 73 72 m 2H | 70 70 tt 1H J 14 75 | 69 69 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)NCCNc1nc(N(C)c2ccc(OC)cc2)c2cc(C)ccc2n1 | ir: 6 8 8 4 6 5 6 8 4 2 4 1 2 3 3 3 3 5 11 2 3 3 2 2 1 2 2 2 5 5 4 2 2 3 3 10 13 5 5 6 2 2 2 1 1 1 1 1 1 1 1 1 7 2 7 50 4 1 23 100 5 11 2 4 6 4 4 1 2 2 8 5 6 2 2 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 3 3 2 3 5 4 5 1 1 1 1 1 1 1 1 1 2 1 2 2 3 4 5 2 2 2 8 2 2 5 5 4 5 6 11 7 3 1 1 1 1 0 1 2 2 1 3 8 2 3 4 20 6 8 20 3 68 16 27 31 14 4 11 43 6 5 31 1 2 1 0 1 2 1 0 3 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 4 3 3 13 16 17 5 3 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 3 6 9 10 11 78 6 9 4 2 1 1 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 78 78 m 2H | 77 77 ddd 1H J 9 25 86 | 71 71 m 2H | 69 68 m 2H | 63 63 t 1H J 51 | 61 61 t 1H J 48 | 38 38 d 6H J 101 | 37 37 s 3H | 37 36 s 3H | 35 35 q 2H J 51 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(CCc2ccccc2Br)c(Br)[nH]1 | ir: 1 1 1 1 2 3 1 2 2 2 2 2 1 1 1 1 2 4 2 2 3 8 8 23 8 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 34 6 3 1 1 2 4 13 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 1 7 61 10 2 1 2 1 2 4 4 2 1 1 3 2 4 2 3 7 8 1 1 2 1 1 1 1 1 1 1 1 2 1 1 3 3 15 7 2 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 2 4 8 2 1 5 8 1 2 7 3 4 7 3 5 1 2 3 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 2 2 4 3 6 17 7 3 2 2 1 2 1 0 19 100 13 4 1 0 1 1 1 1 1 1 1 1 1 1 1 3 8 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: 74 74 dd 1H J 11 80 | 73 72 m 2H | 71 71 ddd 1H J 26 67 79 | 69 69 s 1H | 32 31 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC(C)(c1ccccc1)C1CCC(O)CC1 | ir: 5 8 3 5 4 3 3 3 3 7 6 4 5 4 4 3 3 3 3 4 4 4 3 4 4 5 4 5 8 10 9 11 9 21 11 7 5 10 4 4 4 5 7 5 3 3 3 3 3 3 3 3 3 2 4 5 3 2 3 4 3 3 4 3 3 3 4 4 7 13 5 4 3 5 5 5 5 4 5 4 4 3 5 7 6 14 30 41 11 6 4 8 8 5 4 4 6 5 5 4 3 3 3 3 4 3 3 3 3 5 6 5 4 6 7 13 4 5 4 7 5 4 5 4 7 4 5 5 4 5 7 7 4 5 5 7 7 4 3 3 4 4 7 32 14 8 6 5 7 0 100 6 4 4 4 3 3 4 3 2 3 3 3 2 3 3 3 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 3 4 4 4 3 4 5 4 3 4 5 4 4 5 8 26 7 9 17 16 9 6 4 3 4 5 7 4 3 4 3 3 3 3 3 3 2 3 3 3 3 4 43 12 5 3 3 3 3 3 3 3 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 73 72 m 6H | 60 59 s 1H | 38 37 h 1H J 46 | 29 28 d 1H J 48 | 25 24 dtdd 1H J 16 51 65 80 | 19 18 m 5H | 18 17 dddd 2H J 46 56 84 131 | 17 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. |
O=Cc1nc(CCCCNc2c3c(nc4ccc(Cl)cc24)CCCC3)ccc1O | ir: 3 4 15 14 6 30 26 6 17 54 51 78 62 60 34 38 21 9 6 5 7 13 8 7 2 2 2 3 5 10 12 4 2 4 11 6 4 11 17 8 8 10 6 2 2 5 2 5 2 0 10 4 7 16 60 71 25 6 7 8 5 4 2 5 3 2 2 6 6 3 5 3 1 5 1 1 2 2 2 1 2 2 1 1 11 2 4 6 1 2 1 1 1 2 4 10 12 20 100 17 5 7 2 4 10 61 10 6 6 14 1 4 7 14 16 25 17 12 25 22 61 11 7 4 4 4 3 4 3 10 1 2 5 9 11 6 5 30 41 6 9 6 2 3 5 11 17 4 4 6 21 13 3 5 36 20 9 53 17 9 2 2 1 0 1 1 14 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 0 1 0 1 1 1 1 0 1 1 1 1 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 0 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 8 5 4 3 4 3 2 2 3 2 10 27 13 30 40 76 16 10 14 65 100 16 43 9 1 3 4 2 1 2 3 2 4 2 4 2 7 12 64 68 29 3 23 5 2 1 1 2 3 2 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 1 0 0 1 0 0 0 0 0 1 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; 1HNMR: 100 100 s 1H | 79 79 d 1H J 26 | 78 77 d 1H J 82 | 77 76 dd 1H J 24 82 | 72 71 m 2H | 69 68 dt 1H J 8 87 | 34 33 m 2H | 31 30 m 2H | 28 27 m 4H | 19 18 m 4H | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2C)cc1 | ir: 7 6 6 4 4 6 4 7 12 10 8 3 11 8 14 16 32 7 3 1 7 5 1 3 2 5 2 4 4 1 1 3 2 3 3 5 26 24 15 6 9 5 6 5 4 4 7 4 8 5 16 27 18 16 13 14 54 39 12 4 6 13 19 12 38 30 6 8 9 7 6 3 1 0 1 1 1 2 3 3 2 2 7 9 33 6 6 8 18 5 7 22 1 37 10 6 6 5 5 26 10 8 3 2 3 2 1 0 1 1 1 1 2 12 8 7 51 31 8 23 24 16 21 14 47 10 7 5 2 4 3 1 4 14 13 2 5 17 4 4 8 2 8 10 22 15 46 25 27 11 12 4 3 4 23 5 8 30 4 2 2 3 5 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 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 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 0 0 0 1 1 1 1 2 2 1 1 1 2 4 2 3 2 1 3 4 6 6 12 10 23 63 27 10 2 5 3 3 2 1 1 1 1 0 0 0 1 0 0 1 2 2 2 2 3 3 22 38 100 22 9 2 3 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; 1HNMR: 86 85 dd 1H J 22 44 | 80 80 d 1H J 24 | 80 79 dd 1H J 22 77 | 78 78 m 2H | 76 75 m 2H | 74 73 m 4H | 37 36 s 3H | 29 29 tq 2H J 9 83 | 28 27 td 2H J 9 84 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc(-c2noc(-c3cnc(N(C)CC)c(C)c3)n2)cc(C)c1OCC1CO1 | ir: 2 4 3 8 2 1 1 2 1 3 2 1 1 1 1 1 2 1 1 2 3 3 2 1 1 2 2 1 1 0 1 2 2 1 5 18 15 16 31 7 6 5 7 57 4 3 2 2 2 2 1 1 1 1 2 3 3 2 2 1 1 1 1 2 3 7 2 7 12 5 5 7 4 2 2 11 1 2 1 2 2 1 2 1 2 7 5 3 3 9 8 7 2 4 1 2 3 3 2 2 8 6 3 1 1 2 3 3 5 3 4 1 0 3 3 2 3 6 2 2 2 2 2 3 2 2 6 11 7 17 19 11 6 7 3 3 3 10 100 5 1 30 41 7 3 1 7 11 3 1 1 2 1 1 2 28 6 4 2 1 1 1 7 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 1 1 1 1 0 3 2 3 6 18 8 20 28 16 7 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: 88 88 d 1H J 18 | 80 80 dd 1H J 7 17 | 75 75 d 1H J 27 | 74 74 dt 1H J 9 20 | 42 42 dd 1H J 32 113 | 40 39 dd 1H J 32 113 | 36 36 q 2H J 82 | 32 31 p 1H J 31 | 31 31 s 2H | 29 29 dd 1H J 29 77 | 28 27 m 3H | 22 22 d 6H J 8 | 13 13 t 3H J 81 | 12 12 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CNC(=O)c1c(O)c(-c2cccs2)cc2ncc(-c3ccc(F)c(F)c3)nc12 | ir: 7 5 3 4 6 3 2 2 5 5 12 6 3 6 5 8 2 4 2 4 17 12 7 6 7 10 16 12 13 14 9 5 7 39 43 29 31 14 32 5 27 4 10 29 28 58 13 11 7 8 3 6 5 13 19 48 9 18 4 0 3 4 2 3 2 6 13 9 20 18 3 2 3 10 14 5 4 3 2 2 2 2 1 1 2 2 2 1 3 7 8 4 9 12 18 12 6 13 11 14 21 4 1 7 14 10 3 2 4 5 9 6 12 8 20 12 15 6 10 16 7 5 20 24 17 15 13 24 26 8 20 7 5 15 2 3 3 10 2 3 5 19 19 45 19 23 27 13 35 9 5 11 11 91 4 9 3 2 29 1 1 2 2 2 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 2 2 2 2 3 2 6 4 13 9 14 38 52 67 100 11 21 10 4 2 2 3 2 1 1 1 1 2 2 2 2 2 4 5 6 25 37 13 11 7 5 8 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: 93 93 s 1H | 84 83 s 1H | 83 82 t 1H J 61 | 79 78 ddd 1H J 23 39 98 | 77 77 ddd 1H J 22 35 121 | 74 74 dd 1H J 17 50 | 73 72 m 2H | 72 72 dd 1H J 50 62 | 42 42 q 2H J 66 | 41 41 d 2H J 62 | 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. |
Cc1nc(OCC(=O)N(C)C2CCN(C(=O)C3CC3)CC2)nc(C)c1NC(=O)OC(C)(C)C | ir: 2 3 5 5 7 4 4 2 3 6 6 3 3 7 8 4 4 3 10 9 15 8 13 7 7 14 10 5 10 10 16 11 8 7 17 11 17 13 24 54 8 12 5 5 3 6 15 9 4 5 3 6 5 5 3 4 4 6 5 2 4 6 3 1 4 4 3 5 13 16 8 4 5 3 2 1 3 3 1 0 3 2 1 1 3 4 10 7 3 3 5 4 4 3 1 2 3 3 2 6 4 3 2 2 5 2 3 5 4 2 2 4 8 5 24 14 11 8 3 7 10 29 9 7 9 4 4 7 4 4 7 7 6 4 4 8 9 6 5 5 38 79 20 45 28 12 36 34 33 100 26 9 8 3 14 4 2 1 1 2 2 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 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 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 4 2 3 4 3 4 3 5 4 2 4 6 9 18 23 9 7 4 4 4 5 2 2 3 2 2 2 2 1 2 2 2 2 2 3 2 3 3 3 6 4 16 48 10 6 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 76 76 s 1H | 49 48 s 2H | 38 37 dtdd 1H J 16 48 62 77 | 37 36 ddd 2H J 54 81 121 | 34 33 ddd 2H J 53 81 119 | 28 28 d 3H J 14 | 25 24 s 5H | 21 20 dddd 2H J 53 62 81 119 | 20 20 p 1H J 64 | 19 18 dddd 2H J 53 62 81 117 | 15 14 s 8H | 11 10 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1cccc(-c2cccs2)c1 | ir: 0 1 1 4 3 4 1 3 0 2 1 1 1 1 1 1 0 1 1 1 1 1 2 3 5 1 1 1 1 6 5 8 4 3 2 1 2 2 23 45 33 8 5 0 5 7 23 11 5 11 2 0 3 4 3 0 3 4 5 69 53 0 3 13 7 12 18 79 100 64 68 28 13 8 7 4 10 19 6 12 5 5 3 1 1 1 1 1 2 10 9 8 2 4 4 1 1 0 3 3 1 1 2 1 1 1 1 1 1 1 2 3 2 1 1 1 2 2 4 3 8 10 24 13 10 10 12 7 12 12 28 16 59 31 32 34 8 7 7 8 19 14 0 3 2 1 8 3 1 3 10 9 8 5 3 1 1 1 0 0 0 1 2 1 0 0 1 0 0 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 2 2 0 0 2 2 3 4 8 13 24 49 32 47 38 15 0 3 3 4 1 6 6 14 11 23 20 17 10 12 10 2 72 45 2 2 3 2 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 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; 1HNMR: 77 77 ddd 1H J 13 22 75 | 77 76 m 2H | 75 75 dd 1H J 16 62 | 75 74 t 1H J 76 | 73 73 ddq 1H J 10 20 76 | 72 72 dd 1H J 50 61 | 40 40 tt 2H J 8 62 | 19 18 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccccc1Cl)N(CCO)CCO | ir: 5 2 2 14 5 11 6 16 11 11 6 12 14 20 9 8 5 6 6 11 8 9 4 7 4 5 4 5 4 5 1 3 2 3 2 3 4 2 2 5 8 11 59 20 4 12 7 6 5 2 2 3 2 2 2 2 2 0 3 2 2 1 1 2 4 2 2 3 2 2 2 2 2 2 3 1 1 3 3 2 1 2 3 4 4 15 6 10 9 16 20 18 11 15 27 60 37 14 5 14 9 5 3 1 1 1 2 2 1 1 3 3 4 2 2 2 1 2 2 1 4 4 6 8 9 6 2 1 1 1 2 1 2 2 3 3 51 23 7 4 10 2 3 3 10 12 24 91 47 12 8 25 52 4 2 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 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 0 0 1 1 1 1 1 1 1 1 2 1 1 1 3 2 1 2 4 3 1 1 3 2 0 4 18 9 8 15 76 18 11 6 17 47 14 34 100 6 5 2 1 2 3 1 0 3 4 6 14 31 28 11 15 15 15 12 8 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 74 74 m 2H | 73 72 m 2H | 63 62 t 1H J 61 | 45 45 dd 2H J 9 60 | 38 37 dd 2H J 53 70 | 37 37 m 4H | 34 33 t 4H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCON=C(CC)C1=C(O)CC(c2c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)CC1=O | ir: 1 2 1 1 1 1 1 1 2 1 2 3 5 9 5 5 10 6 7 5 8 3 8 6 5 2 2 2 2 1 2 1 1 1 0 1 2 1 1 2 2 2 7 2 2 1 2 6 1 1 1 3 1 0 1 1 1 2 1 2 1 1 1 1 6 1 2 2 4 3 3 2 2 1 1 2 2 2 1 1 1 2 3 1 3 2 1 1 1 4 5 6 12 3 7 6 2 2 2 2 1 1 6 6 4 2 2 2 1 1 2 2 1 2 2 2 1 3 4 2 4 2 2 2 3 2 3 3 2 4 2 1 2 2 3 2 4 2 2 2 3 2 1 1 1 1 4 5 3 1 1 1 1 1 5 4 16 28 2 0 0 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 1 1 2 2 1 1 2 1 4 2 1 4 2 1 4 8 7 6 3 2 1 2 2 3 8 28 100 13 7 2 2 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 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; 1HNMR: 42 41 q 2H J 64 | 34 33 p 1H J 70 | 33 32 dd 1H J 70 156 | 30 30 dd 1H J 70 156 | 29 28 m 3H | 26 26 dd 1H J 70 154 | 26 26 s 3H | 25 24 s 5H | 13 13 t 3H J 64 | 13 12 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cc(C)c(=O)[nH]n2)cc1 | ir: 11 4 2 4 5 5 6 4 5 3 5 7 5 4 3 4 5 4 5 8 6 5 4 4 4 3 3 4 5 4 3 4 4 3 3 4 4 3 9 16 4 2 3 5 4 2 3 9 23 15 100 3 4 4 23 37 18 3 4 5 4 3 4 7 4 3 4 6 5 3 6 8 14 6 9 18 8 8 4 4 3 3 4 4 3 3 5 11 8 4 5 4 5 7 6 4 3 3 5 11 13 3 4 4 3 3 5 4 3 3 7 9 6 5 5 7 4 4 5 5 5 8 6 5 4 9 7 6 3 4 4 5 4 4 4 3 4 4 4 26 6 24 14 3 3 4 4 3 9 12 14 10 5 0 66 8 4 5 4 2 3 19 13 2 4 7 4 2 3 5 3 2 3 5 3 2 3 4 3 2 3 4 3 2 4 4 3 2 4 4 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 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 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 5 4 3 3 4 4 3 4 5 4 3 5 7 6 4 10 11 18 12 9 6 4 4 4 4 3 3 4 5 3 3 4 4 3 3 4 4 6 5 6 13 38 11 6 5 3 4 4 4 3 4 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 2 3 4 3 2 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 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 2; 1HNMR: 76 75 m 3H | 70 70 m 2H | 38 38 s 3H | 22 22 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2nc(Nc3nccc(N)n3)c3n[nH]cc3c2c1 | ir: 6 4 4 4 4 3 3 5 6 5 4 7 4 9 7 6 6 6 22 8 12 11 11 10 11 11 4 4 6 4 4 3 8 3 3 9 4 5 5 5 3 4 3 6 3 6 4 7 22 2 4 16 7 7 22 29 55 17 13 9 8 12 6 7 4 4 8 4 10 4 4 3 5 6 6 4 3 4 2 2 3 3 2 2 2 3 2 2 4 3 2 3 8 7 0 5 2 2 3 5 4 2 3 2 2 4 6 5 12 6 4 3 3 4 3 4 3 3 4 2 3 2 4 4 3 4 3 3 3 3 2 3 2 4 3 3 3 5 12 10 3 4 6 5 6 5 8 23 28 8 10 22 100 54 10 32 16 16 14 6 3 4 3 3 2 3 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 2 5 15 14 6 11 3 3 3 3 2 2 2 2 2 2 3 3 4 4 4 9 6 3 3 6 6 14 28 25 14 7 11 54 6 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 86 86 s 1H | 83 82 d 1H J 35 | 80 80 m 2H | 74 74 d 1H J 27 | 71 70 dd 1H J 27 84 | 67 67 s 2H | 60 60 d 1H J 42 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1N=C(c2ccc(F)cc2)c2cc(Cl)ccc2CS1(=O)=O | ir: 1 5 6 19 7 4 4 4 8 7 10 4 3 7 26 8 4 4 4 6 6 3 3 5 5 5 3 4 4 3 11 15 6 8 4 3 3 3 3 3 3 3 4 3 3 3 4 4 4 3 4 6 3 8 19 15 9 5 3 3 3 4 3 2 3 5 2 0 34 8 4 4 2 2 3 3 2 3 3 3 3 3 4 6 31 6 100 9 7 6 5 14 3 6 6 4 2 3 4 3 2 3 5 5 10 3 3 3 2 3 3 3 6 4 4 8 7 8 6 3 3 5 4 3 3 3 3 6 4 9 8 3 3 3 3 3 2 3 3 3 3 5 8 3 6 6 3 3 10 19 18 5 4 3 3 3 3 3 3 3 3 4 4 3 3 3 3 3 2 3 3 2 3 3 3 2 3 3 2 3 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 2 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 3 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 4 3 3 3 3 3 4 4 7 5 23 34 11 5 5 4 3 4 3 3 3 3 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 76 76 m 2H | 75 74 m 2H | 73 72 m 3H | 47 46 d 2H J 10 | 33 33 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C[C@@H](NC(=O)OC(C)(C)C)c2nc3c(F)cccc3[nH]2)cc1 | ir: 9 10 4 5 5 4 4 5 5 7 8 9 8 6 6 8 9 8 8 6 7 11 7 9 6 11 16 17 100 14 14 23 5 7 5 8 7 7 11 14 7 5 4 4 4 4 5 19 12 5 5 4 7 9 9 71 17 5 5 9 5 11 7 6 5 3 4 5 4 10 6 5 4 4 5 5 5 5 4 4 4 4 4 4 4 4 5 9 6 5 5 4 6 5 5 7 6 7 8 6 4 4 4 4 5 8 9 7 9 6 7 13 3 4 5 4 3 4 7 8 7 9 6 6 6 7 6 8 12 7 9 7 5 21 69 12 6 6 5 7 4 4 22 14 12 90 51 15 28 60 11 5 7 5 4 3 4 8 5 0 61 1 4 5 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 4 4 5 5 4 4 6 7 5 7 7 19 9 13 56 19 4 5 6 5 4 5 5 5 6 5 6 5 4 4 4 4 3 4 4 4 7 27 68 72 62 27 19 9 4 5 5 4 4 4 5 4 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 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 4 4 3 4 4 4 3 4 4 4 3; 1HNMR: 85 85 s 1H | 76 75 dd 1H J 13 84 | 74 73 m 2H | 71 70 dq 2H J 9 81 | 69 68 m 2H | 64 64 d 1H J 68 | 54 53 dt 1H J 54 68 | 38 38 s 3H | 33 32 ddt 1H J 9 54 151 | 30 30 ddt 1H J 9 55 152 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2c(C)ncnc2C)c(OC)c1 | ir: 1 1 0 0 1 1 1 3 0 1 1 1 5 2 6 6 4 4 6 3 4 3 6 5 8 11 3 3 1 1 1 1 1 1 1 1 2 6 41 26 8 3 11 1 0 0 0 1 1 0 1 1 2 0 12 5 6 2 2 2 2 1 4 2 4 5 16 17 47 15 8 1 6 3 2 3 2 1 0 0 0 1 0 0 4 4 1 2 3 2 3 1 1 1 3 12 18 4 6 2 1 9 5 0 0 1 1 1 6 4 14 3 0 1 1 1 2 5 4 4 1 1 3 1 1 1 1 2 1 1 1 3 12 12 2 1 1 1 1 12 2 1 1 1 1 9 8 2 2 8 52 28 7 11 8 100 24 2 2 1 1 0 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 1 1 1 1 1 0 1 0 2 1 3 18 15 7 5 40 19 5 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 74 73 d 1H J 84 | 69 68 dd 1H J 22 84 | 68 67 d 1H J 23 | 39 39 s 3H | 38 38 s 3H | 26 26 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)F)cc34)s2)C1 | ir: 7 14 10 7 11 11 7 8 11 28 11 12 8 6 7 8 9 20 3 10 3 10 2 3 4 3 3 3 2 5 21 23 10 5 6 5 5 7 18 61 31 14 6 6 10 7 18 9 6 1 16 12 17 14 22 20 11 5 6 5 6 8 12 8 32 8 29 54 13 7 10 10 10 34 40 23 7 14 25 44 5 6 26 18 7 15 79 17 6 33 60 19 3 11 7 24 6 9 10 15 29 50 36 88 44 31 8 12 8 9 11 11 11 5 10 16 7 17 24 13 6 3 5 8 20 14 5 4 4 6 4 14 2 4 7 4 2 2 2 1 1 2 1 1 1 1 3 1 1 1 1 1 1 3 24 27 4 26 6 81 3 2 2 2 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 1 1 1 2 3 15 14 7 4 2 2 3 3 6 9 28 16 6 21 12 7 6 3 2 1 2 2 1 0 1 2 1 1 2 3 2 2 5 9 100 81 15 7 13 34 12 4 2 4 4 1 1 1 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 91 91 t 1H J 17 | 85 84 d 1H J 38 | 78 78 d 1H J 75 | 77 76 d 1H J 73 | 76 76 d 1H J 39 | 74 74 d 1H J 99 | 70 70 s 0H | 65 65 m 1H | 39 38 m 1H | 33 32 m 2H | 32 30 m 2H | 25 24 ddt 1H J 68 88 136 | 23 21 ddt 1H J 69 86 135 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(CN(Cc2ccc(OC)cc2)C(=O)OCc2ccccc2)c1 | ir: 8 6 3 4 6 27 32 6 6 5 5 5 4 4 6 11 7 2 1 5 4 6 2 1 1 2 2 1 2 7 9 25 14 12 1 3 2 3 5 10 23 18 2 4 3 14 3 8 9 3 2 3 7 2 4 5 15 5 2 2 3 5 7 3 8 3 2 3 6 5 5 3 1 1 2 1 2 3 5 6 1 1 2 1 1 3 4 8 7 5 5 5 12 6 2 1 3 13 8 5 1 2 3 1 1 1 1 1 0 1 1 1 0 1 2 6 11 2 10 7 6 10 12 13 5 8 11 6 2 3 3 7 6 8 9 11 5 4 3 25 4 7 8 47 7 9 28 6 29 8 29 14 6 5 2 0 1 2 1 0 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 4 3 2 1 1 1 3 2 4 5 14 13 100 28 10 5 6 3 1 2 2 1 0 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 m 2H | 74 73 m 7H | 73 73 m 1H | 72 71 dt 2H J 10 85 | 68 68 m 2H | 51 51 s 2H | 45 45 d 2H J 7 | 45 44 d 2H J 9 | 39 39 s 2H | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(-c2c(C)noc2C)cc2c1c1cc(OC)ccc1n2Cc1ccccc1 | ir: 0 7 4 5 4 4 5 7 4 3 2 4 10 5 6 6 4 4 2 1 3 9 1 1 1 2 5 2 5 5 10 7 2 10 5 4 7 7 4 11 21 7 4 2 1 1 1 1 1 1 1 2 3 3 17 3 1 1 1 2 3 2 4 6 8 6 5 4 17 5 12 4 4 9 3 11 7 4 3 2 2 2 1 1 1 1 1 2 5 7 3 3 12 12 2 2 3 4 2 4 2 9 7 3 2 1 1 1 3 3 1 1 2 3 5 3 3 7 10 6 11 4 3 2 3 4 3 6 6 4 2 2 2 2 7 17 3 2 4 1 1 5 25 14 16 100 9 8 3 30 1 2 9 7 3 2 2 1 1 2 1 0 1 2 4 7 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3 6 1 1 1 1 0 2 2 2 2 3 5 4 10 14 8 16 47 42 25 10 9 3 2 3 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 84 d 1H J 22 | 79 79 d 1H J 26 | 77 77 d 1H J 22 | 74 74 d 1H J 82 | 73 72 m 3H | 73 73 s 3H | 69 68 dd 1H J 27 82 | 58 58 s 2H | 39 39 s 3H | 39 38 s 3H | 26 25 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=C1CCn2cc(C(=O)O)nc2N1 | ir: 1 0 0 1 1 1 3 2 1 1 1 1 1 2 2 2 1 1 1 3 10 17 17 2 3 2 0 1 1 1 0 2 1 1 1 1 1 1 1 2 3 3 5 3 4 7 10 3 1 0 2 3 2 3 1 1 1 0 1 1 2 2 1 3 1 1 3 2 1 1 1 1 1 0 1 1 1 9 24 15 0 0 1 1 0 0 1 3 2 1 1 1 1 0 1 1 2 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 3 2 0 1 1 1 0 1 3 2 3 1 7 4 1 1 2 1 1 2 2 1 0 1 1 0 0 1 1 2 4 1 1 0 0 2 5 1 1 1 1 6 2 1 8 15 1 1 1 0 0 1 1 0 0 1 0 0 1 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 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 4 3 2 1 0 1 3 100 70 50 0 1 1 0 1 2 1 1 1 1 1 1 6 6 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 96 96 s 1H | 78 78 t 1H J 9 | 42 41 ddd 2H J 9 41 64 | 29 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F | ir: 7 11 7 5 5 7 2 5 5 4 5 5 3 4 2 6 8 4 5 2 6 4 4 3 2 3 3 2 4 13 25 31 4 2 3 4 3 3 3 2 2 3 18 8 3 3 2 3 3 3 2 4 3 2 3 4 2 0 5 68 9 7 5 7 13 19 15 15 12 16 6 12 23 15 12 4 5 7 11 27 10 13 8 5 14 9 12 100 93 36 25 36 14 8 6 15 62 60 8 5 51 6 7 19 5 7 9 44 9 4 8 3 3 2 2 2 3 3 6 6 3 3 5 35 18 5 4 11 31 11 3 3 3 2 2 4 6 7 6 38 5 4 3 2 2 3 3 2 2 3 5 3 2 2 2 3 2 50 18 14 16 7 3 2 3 3 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 11 5 3 6 8 64 40 92 47 10 9 16 19 16 7 35 16 3 3 4 3 3 3 2 3 2 2 2 2 3 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; 1HNMR: 74 73 d 2H J 21 | 73 73 t 1H J 21 | 61 60 ddq 1H J 22 102 158 | 54 53 dd 1H J 25 158 | 53 52 dd 1H J 24 104 | 42 41 q 1H J 30 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(C)c4)cc23)CC1 | ir: 4 8 7 8 12 16 23 11 4 7 8 6 6 9 21 8 6 6 10 6 14 21 6 5 8 8 7 5 6 8 7 4 37 7 5 6 4 9 5 5 6 11 29 63 8 5 12 15 5 6 4 4 4 5 5 5 4 6 5 7 4 5 4 5 9 14 16 10 14 10 9 10 7 6 4 4 8 8 8 12 27 35 10 4 7 11 7 28 17 24 12 31 10 4 6 5 6 6 10 10 17 7 7 6 7 11 20 16 17 6 5 4 4 5 5 5 8 10 8 14 11 7 5 7 5 5 6 4 6 6 8 8 14 6 9 4 6 4 5 4 33 7 6 8 4 12 16 4 3 5 4 2 5 28 11 2 2 51 78 24 15 0 4 15 5 2 4 6 4 1 3 6 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 4 4 4 3 3 4 4 3 3 4 4 3 3 5 4 4 4 4 7 6 6 5 6 4 4 6 5 10 23 11 7 66 12 8 4 11 7 4 5 4 4 4 4 6 3 3 5 6 10 14 4 3 5 5 6 8 28 28 20 6 7 13 100 14 7 4 3 4 5 4 3 3 4 4 3 3 4 4 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 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4; 1HNMR: 86 86 d 1H J 22 | 81 81 d 1H J 24 | 76 76 s 2H | 75 75 ddd 1H J 11 22 75 | 74 73 m 2H | 72 72 ddq 1H J 8 14 70 | 71 71 dd 1H J 7 75 | 34 33 m 4H | 33 32 ddd 2H J 68 95 128 | 30 30 m 1H | 23 22 dddd 2H J 54 69 95 121 | 21 19 m 3H | 20 19 s 2H | 14 13 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Cl)cc(C(C)C)c2c1CC(CN=[N+]=[N-])O2 | ir: 8 7 11 6 5 6 5 11 10 10 3 4 7 5 9 7 14 16 19 10 5 3 3 8 8 7 4 11 9 9 17 9 20 15 4 4 4 24 17 4 3 2 4 8 6 10 9 3 2 3 2 2 28 1 3 3 2 1 4 11 10 15 14 7 9 12 50 45 60 18 17 12 10 5 21 31 21 11 5 3 2 3 4 3 1 1 3 4 2 3 5 5 4 3 4 4 5 18 21 57 8 7 8 14 20 100 15 13 13 12 4 4 4 4 9 3 7 12 4 17 7 7 10 7 14 6 10 14 17 12 18 3 2 3 3 3 3 3 14 14 3 2 1 2 2 2 2 13 22 4 4 10 6 3 2 1 1 2 2 8 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 24 47 5 5 0 1 3 2 0 1 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 3 3 8 6 6 4 2 8 8 12 13 8 15 18 9 15 57 50 23 18 66 27 12 2 5 2 2 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 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 1; 1HNMR: 74 73 d 1H J 9 | 42 41 tt 1H J 34 46 | 38 37 dd 1H J 35 108 | 35 35 dd 1H J 34 109 | 34 33 dd 1H J 47 155 | 33 31 m 2H | 23 22 s 2H | 12 12 dd 6H J 33 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON(C)C(=O)C(C)c1ccccc1 | ir: 2 4 7 7 1 2 5 4 2 3 16 10 3 4 5 2 1 4 5 2 4 13 7 7 14 7 4 4 9 29 57 7 40 45 12 18 55 28 7 3 7 46 52 13 5 7 24 14 6 6 3 0 2 4 2 2 4 9 6 0 4 6 4 6 10 15 7 5 5 10 14 20 15 14 4 3 9 5 5 5 9 9 2 2 3 4 2 2 8 14 9 3 4 3 1 2 4 7 27 9 6 8 4 4 7 9 4 3 4 4 2 4 7 7 31 21 5 10 14 11 8 8 7 11 21 28 4 4 8 7 9 18 21 8 5 37 18 2 2 3 3 4 15 9 8 3 11 74 82 12 4 4 9 9 2 3 3 1 2 7 6 1 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 2 1 1 3 3 2 2 3 3 2 2 6 6 3 2 4 3 3 3 7 6 8 15 15 12 16 21 23 39 100 27 2 7 2 5 5 3 6 4 4 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 2 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 74 73 m 6H | 38 37 m 1H | 36 36 s 3H | 30 30 s 3H | 15 14 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(Cn2cnc(NC(=O)c3cccc(F)c3)c2C(N)=O)cc1 | ir: 3 5 7 7 6 2 3 3 3 5 7 3 3 2 2 2 2 3 2 4 2 2 2 1 2 1 1 3 1 3 2 4 18 5 2 4 2 0 1 1 1 0 2 6 13 3 3 5 6 2 3 2 2 6 5 6 19 3 2 1 1 1 15 1 1 1 1 3 2 6 3 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 0 1 2 2 4 4 7 11 4 1 1 2 2 1 1 1 1 1 1 1 0 2 1 1 2 3 4 2 1 1 1 3 2 3 4 4 1 2 3 2 5 3 7 10 4 5 3 1 0 5 2 3 2 1 3 1 4 19 7 2 7 8 6 1 1 10 4 20 15 3 1 3 1 0 0 1 0 0 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 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 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 3 9 16 14 7 34 14 7 2 2 1 1 1 1 1 1 1 0 1 1 1 0 2 11 2 1 1 3 2 5 9 5 1 2 5 100 52 5 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9 | 78 77 m 2H | 76 75 td 1H J 50 78 | 74 73 dddd 1H J 12 21 79 101 | 72 72 dt 2H J 9 63 | 71 71 m 2H | 70 70 s 2H | 56 55 q 2H J 9 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nccc2[nH]c(Sc3ccc(Cl)cc3Cl)nc12 | ir: 2 3 2 4 8 6 9 7 4 6 5 4 2 4 2 5 3 3 5 2 5 3 4 6 6 5 5 3 4 6 5 10 5 4 3 2 4 3 5 8 18 22 8 14 4 7 13 8 4 1 2 9 3 31 42 30 22 8 7 2 5 4 1 1 1 3 2 9 6 0 1 1 1 1 2 3 17 11 6 4 4 2 2 2 10 4 7 6 11 11 4 18 53 19 26 14 4 6 8 17 19 8 7 16 27 9 1 3 3 5 3 3 4 1 1 1 1 1 1 10 3 7 16 11 4 2 1 3 2 6 2 2 1 1 1 2 4 14 3 3 11 5 3 14 23 15 8 100 19 6 3 39 42 3 2 3 3 15 23 12 7 2 2 4 7 2 1 2 3 9 5 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 2 1 2 1 4 9 5 2 6 16 26 43 42 18 7 12 15 4 6 11 4 4 12 28 39 18 27 50 39 12 3 4 7 5 18 77 16 4 3 2 2 0 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 d 1H J 40 | 76 76 d 1H J 81 | 75 75 d 1H J 22 | 73 73 dd 1H J 20 81 | 71 70 d 1H J 38 | 66 66 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCCC1(C)CO1 | ir: 4 3 0 4 3 3 0 4 3 0 7 3 0 1 2 1 1 0 0 1 1 0 0 1 1 0 1 1 2 1 1 1 1 2 18 19 13 5 9 14 28 32 26 60 18 22 18 3 4 2 2 1 1 1 1 1 1 0 1 5 3 5 21 16 5 9 8 4 7 5 3 2 2 3 2 2 7 7 17 22 17 7 2 15 46 4 0 1 2 1 5 2 3 1 1 2 2 3 10 16 7 3 4 10 13 15 11 9 18 10 19 25 20 14 19 6 4 23 13 34 32 8 3 3 8 26 16 3 2 8 19 26 24 4 3 2 2 2 2 1 1 2 1 1 1 2 1 1 1 2 2 2 1 3 3 7 4 10 9 4 2 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 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 0 1 2 1 1 1 3 3 4 8 7 3 17 17 10 6 5 5 19 22 32 12 57 100 23 17 2 27 19 22 9 7 7 5 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 27 27 d 1H J 35 | 25 25 d 1H J 37 | 19 18 dt 1H J 66 133 | 16 16 m 1H | 16 12 m 3H | 12 11 m 2H | 12 11 s 3H | 9 8 dd 6H J 12 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)(C)CN1CCOC(c2ccc(OCc3c(Cl)cccc3Cl)cc2)C1 | ir: 2 14 7 1 4 4 2 2 3 2 5 4 5 6 4 7 4 14 8 3 2 3 2 2 2 8 4 2 0 1 1 5 5 2 4 2 2 4 2 2 1 2 1 2 2 3 8 44 5 2 6 6 3 1 7 21 9 4 2 1 2 3 2 9 4 4 28 10 5 7 8 4 3 1 2 6 12 6 7 1 2 13 14 26 9 4 5 5 5 11 12 3 2 4 3 3 3 4 5 3 2 4 3 2 2 8 3 1 1 1 1 3 3 1 3 7 10 4 6 12 7 8 7 4 1 2 3 4 5 3 4 3 4 1 2 3 5 5 16 6 1 2 2 1 2 41 4 11 45 6 4 1 11 2 4 8 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 1 1 2 3 2 2 1 1 1 4 3 6 14 13 14 100 15 5 7 2 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 3H | 73 72 m 2H | 69 69 m 2H | 52 52 s 2H | 50 50 m 1H | 40 39 ddd 1H J 29 55 104 | 39 38 ddd 1H J 27 54 103 | 37 36 s 2H | 33 33 dd 1H J 26 121 | 31 31 dd 1H J 26 121 | 30 28 m 3H | 27 26 ddd 1H J 28 55 125 | 12 12 d 6H J 38 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cnc2ncnc(Nc3ccc4c(c3)CCC4)c2c1 | ir: 2 6 3 3 7 6 2 7 4 5 4 4 14 15 24 18 10 3 2 4 11 4 16 7 3 3 3 22 16 8 48 14 7 2 1 2 2 3 3 5 20 3 4 1 2 5 7 4 3 4 4 16 64 14 16 4 5 10 5 2 3 3 2 1 5 2 2 2 2 2 8 2 2 2 2 2 2 1 4 9 5 3 5 2 3 3 5 17 6 3 2 13 8 2 1 2 48 2 3 2 1 3 5 7 5 4 7 2 2 6 5 4 6 6 3 2 1 3 4 1 2 2 1 1 1 2 1 2 4 2 2 1 3 14 3 2 2 2 7 44 100 9 3 4 33 9 3 2 2 2 5 11 8 3 8 8 4 73 54 3 5 0 11 69 11 4 2 0 2 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 1 2 1 2 2 3 2 10 2 10 16 24 8 4 3 2 1 2 2 1 1 1 2 2 2 2 2 2 2 3 3 2 2 2 4 9 27 29 6 5 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 92 91 s 1H | 88 88 dd 1H J 21 50 | 88 87 dd 1H J 22 97 | 85 85 s 1H | 72 71 dd 1H J 50 96 | 70 70 m 2H | 70 69 dt 1H J 10 78 | 29 28 m 4H | 22 21 pd 2H J 10 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c2nccn2n1 | ir: 4 3 3 3 4 4 6 6 4 4 7 12 19 4 4 5 4 9 4 4 4 4 4 5 4 3 3 4 3 3 3 3 3 3 3 3 3 4 10 8 4 3 3 4 4 8 11 11 5 4 4 3 3 3 3 4 3 3 3 4 4 4 4 4 4 3 4 6 9 4 4 5 5 8 12 18 18 4 4 4 3 3 4 4 3 5 6 4 3 3 4 4 6 8 9 15 9 7 4 4 3 4 4 4 4 5 18 11 4 4 6 4 6 6 6 14 7 6 5 4 3 4 5 4 4 5 5 5 3 4 6 4 3 4 5 2 1 6 9 58 100 0 1 4 11 23 2 6 5 2 3 5 5 3 36 31 4 2 3 9 38 12 4 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 3 3 3 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 6 6 4 4 4 5 4 4 5 5 6 6 6 6 14 24 18 8 19 15 20 34 15 17 38 15 5 6 4 4 5 4 4 4 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 79 78 d 1H J 46 | 72 72 d 1H J 46 | 71 71 hept 1H J 12 | 25 24 dd 6H J 12 94 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC[C@H](NC(=O)C(C)CCCC)C(=O)O | ir: 1 2 1 1 1 3 1 1 1 2 2 2 14 14 5 19 14 9 5 10 64 72 12 9 6 11 9 9 7 3 3 5 4 4 2 5 12 74 95 5 3 5 2 1 1 5 2 2 2 3 2 0 2 3 4 3 2 7 4 2 2 2 5 3 1 2 2 1 2 2 2 4 10 10 5 10 6 21 27 26 18 7 6 1 3 5 6 1 2 2 3 3 2 4 3 3 3 1 3 2 1 2 2 1 3 5 16 25 29 17 10 6 5 4 4 6 3 13 17 17 42 34 24 10 8 16 22 6 3 4 3 3 2 1 2 2 4 6 8 11 9 3 6 82 89 62 100 75 11 2 1 4 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 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 1 2 1 1 1 2 2 1 2 4 3 4 3 3 4 8 35 14 8 9 18 16 13 5 2 4 8 1 2 5 3 1 87 4 3 3 1 0 2 2 3 6 10 10 8 23 19 20 20 11 6 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 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 d 1H J 97 | 58 57 ddtd 1H J 17 83 109 165 | 52 51 ddt 1H J 13 24 163 | 51 50 m 1H | 43 42 dtd 1H J 18 68 97 | 26 25 m 2H | 24 23 dddt 1H J 14 66 82 149 | 17 16 m 1H | 15 12 m 6H | 12 11 d 3H J 68 | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NCC(=O)O | ir: 5 5 0 1 1 0 1 1 11 2 3 3 2 2 4 2 3 3 3 3 10 26 16 13 12 5 1 1 1 4 6 3 1 6 10 3 1 2 3 1 0 1 1 0 1 2 1 1 4 3 1 1 3 11 5 2 1 1 0 1 0 0 0 1 1 1 3 1 1 1 3 2 2 2 1 1 3 5 4 19 5 3 1 3 1 4 5 7 29 7 3 4 1 5 16 3 3 7 8 4 2 2 5 9 3 1 1 1 2 1 1 1 1 5 1 2 3 5 4 4 5 3 10 6 3 1 1 0 0 4 3 1 0 1 1 0 0 1 1 1 2 2 4 26 4 7 10 2 2 5 9 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 0 1 0 0 0 1 0 0 1 1 2 4 1 4 1 6 2 1 1 1 1 4 4 44 100 6 5 2 1 1 1 1 1 1 1 1 3 4 7 32 7 14 4 4 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 0 0 0 0 0 0; 1HNMR: 74 73 t 1H J 61 | 72 72 s 2H | 40 40 d 2H J 60 | 37 36 hept 1H J 33 | 22 22 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(F)(F)c1cnn2c(Br)cnc2n1 | ir: 2 2 15 3 4 2 2 2 1 3 3 4 58 2 0 7 3 1 1 2 8 2 7 2 2 1 1 2 2 1 2 6 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 3 2 2 1 2 2 2 1 2 3 2 9 3 3 6 19 10 22 3 2 2 2 6 10 10 3 2 2 2 2 1 2 3 5 2 2 3 3 9 100 4 7 22 4 5 6 1 11 34 13 4 3 2 2 2 2 2 20 8 3 3 4 3 3 5 3 2 3 2 2 1 46 5 9 3 2 2 2 2 2 2 2 7 3 2 1 14 2 2 2 2 2 2 14 2 1 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 4 8 24 5 5 4 4 21 13 13 6 5 5 2 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 85 84 t 1H J 21 | 77 77 s 1H | 25 25 s 1H | 25 24 s 1H | 24 24 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1nc(-c2cccc(-c3nnn[nH]3)c2)cnc1N | ir: 1 2 4 2 1 1 1 1 2 1 3 4 6 5 4 2 2 4 3 3 2 2 1 6 5 1 2 3 2 1 5 3 2 2 3 4 2 3 2 1 1 2 2 5 12 12 5 4 6 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 0 2 1 0 1 0 0 1 0 0 0 0 1 1 1 3 10 2 0 0 0 0 0 1 6 1 0 0 0 0 0 1 2 1 1 1 1 4 2 2 0 0 0 0 0 0 0 1 2 1 1 0 0 1 1 0 0 2 4 1 1 1 0 0 3 1 0 0 0 0 0 1 6 1 3 2 2 6 1 1 0 0 0 1 9 2 5 0 10 1 8 9 1 12 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 11 4 1 1 2 4 8 8 6 5 2 1 6 100 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 s 1H | 88 87 m 1H | 81 81 m 1H | 79 78 m 3H | 71 71 s 2H | 29 29 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCN(C)C=O | ir: 2 6 4 3 3 5 6 3 2 3 6 2 3 3 3 2 1 2 3 4 12 13 19 3 1 3 2 1 0 2 2 0 1 2 2 0 1 2 2 0 1 3 2 1 2 4 4 3 4 6 2 1 2 3 4 3 8 73 20 11 4 7 4 1 5 9 21 41 20 18 28 25 25 11 16 13 11 9 7 17 3 4 4 3 3 3 9 20 69 45 5 4 5 10 6 3 6 4 3 10 16 67 100 40 26 16 21 55 52 8 2 3 4 3 0 4 6 4 3 5 6 2 3 3 3 3 5 4 5 5 5 3 3 2 0 2 2 1 0 2 2 0 1 2 2 1 0 2 2 0 1 2 2 0 1 5 27 20 13 4 3 1 2 3 2 0 1 2 1 0 1 3 1 0 1 2 1 1 2 3 2 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 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 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 3 1 2 3 3 5 2 3 2 1 2 3 3 2 5 9 3 1 2 4 2 1 2 2 1 1 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 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 80 80 p 1H J 9 | 46 46 d 2H J 9 | 33 33 s 3H | 30 30 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1cc(C(N)=O)c2ccc(C(=O)OC)cc21 | ir: 2 3 4 4 5 13 8 4 2 6 4 8 8 5 4 6 4 4 7 5 3 7 7 19 8 4 3 3 2 2 2 3 2 3 7 4 3 2 3 10 32 17 5 3 3 3 3 3 3 3 3 3 5 10 14 2 3 3 3 2 3 3 2 2 4 4 4 4 5 4 3 3 3 4 4 7 3 3 3 3 2 4 4 2 2 2 2 2 2 3 2 3 3 3 3 3 3 4 3 3 3 8 3 5 2 3 2 2 2 2 2 2 3 3 4 5 9 6 13 4 5 5 4 8 14 4 4 2 6 3 3 4 3 2 2 2 2 2 2 2 2 2 3 2 2 4 23 10 3 25 4 4 5 14 5 10 7 19 100 12 4 3 3 2 4 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 2 3 2 3 3 3 3 2 2 3 3 4 12 5 6 17 4 6 10 6 3 3 3 2 2 2 3 2 2 3 2 2 3 12 10 3 3 3 2 2 3 3 2 2 3 4 0 45 4 2 3 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; 1HNMR: 81 81 d 1H J 21 | 80 80 d 1H J 78 | 79 78 m 2H | 66 66 s 2H | 41 40 qd 2H J 9 51 | 39 39 s 3H | 14 13 t 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N=C1NN(c2ccccc2)CC1CN1CCOCC1 | ir: 4 4 1 4 12 2 3 2 15 2 2 2 4 4 2 4 4 6 8 8 14 6 4 3 14 8 28 44 55 67 33 25 30 42 20 8 8 5 8 5 7 39 31 17 9 3 6 7 5 6 8 11 5 17 11 26 55 84 70 15 9 6 14 6 14 28 7 2 12 10 39 27 24 54 13 9 11 12 60 15 4 4 5 19 42 15 30 8 3 1 3 3 5 3 8 9 9 8 6 9 2 64 10 8 7 14 15 10 4 6 4 3 6 7 14 16 4 4 6 4 3 2 3 5 3 5 6 3 5 6 22 25 27 7 4 9 18 6 5 3 3 3 7 13 22 35 12 7 26 98 30 12 8 12 6 4 3 3 2 1 2 12 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 0 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 2 2 3 4 3 2 4 6 4 9 5 15 8 25 36 27 11 8 6 5 1 3 2 2 1 2 3 2 2 4 100 6 6 4 5 10 6 4 8 36 65 20 6 1 1 2 2 1 1 2 2 1 2 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 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0; 1HNMR: 75 75 s 1H | 73 73 m 2H | 71 70 m 2H | 70 70 s 1H | 70 69 tt 1H J 14 79 | 37 36 m 4H | 34 34 dd 1H J 30 111 | 32 31 dd 1H J 31 110 | 30 30 p 1H J 32 | 29 28 dd 1H J 34 114 | 27 26 m 2H | 26 25 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CN)(c1ccccc1)c1ccccc1 | ir: 3 3 3 3 3 3 3 3 3 3 3 3 4 5 4 3 3 3 3 4 3 3 2 3 3 3 3 3 4 3 4 18 27 11 4 4 4 3 4 3 34 69 16 3 3 4 4 5 10 21 13 7 4 5 4 3 3 3 3 14 13 13 5 4 3 4 3 6 6 15 4 4 5 23 35 7 14 14 10 10 10 11 9 4 3 4 3 3 3 3 4 6 5 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 4 3 3 3 3 3 3 4 5 4 7 7 9 16 9 8 4 5 9 13 19 48 16 10 4 3 3 3 3 4 11 13 14 7 4 4 4 3 3 4 8 6 3 3 3 3 3 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 5 14 15 100 15 10 8 4 4 2 4 4 3 4 5 6 17 25 20 21 8 3 6 5 0 32 23 4 5 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 3 3 3 3 3; 1HNMR: 73 72 m 11H | 34 33 m 2H | 19 18 t 2H J 70 | 16 16 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN1CCOC(c2ccc(OCc3ccccc3)c(C(=O)O)c2)C1 | ir: 2 1 4 2 1 1 1 3 1 2 3 4 3 3 3 4 3 5 8 12 10 25 31 14 4 6 5 3 2 5 6 20 4 4 3 2 3 3 6 42 11 5 3 2 3 1 2 1 2 1 2 2 2 4 5 11 4 2 3 2 3 2 2 4 2 12 3 2 4 3 12 2 2 3 6 12 13 23 10 10 8 4 6 3 3 6 3 6 7 13 2 3 3 8 12 1 2 5 3 4 4 4 1 2 2 1 1 2 6 14 3 2 1 1 1 2 2 1 1 2 4 6 2 5 6 3 2 2 3 2 1 2 2 2 4 9 9 2 2 2 2 1 5 3 2 3 2 9 29 7 2 12 5 3 3 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 2 2 1 1 1 2 2 2 1 12 10 8 100 13 7 4 2 1 4 3 9 66 89 15 0 3 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 80 79 dd 1H J 7 22 | 74 74 dq 2H J 10 74 | 74 73 m 2H | 73 73 m 2H | 70 70 d 1H J 85 | 51 50 m 3H | 40 39 ddd 1H J 33 60 103 | 39 38 ddd 1H J 33 60 103 | 33 32 dd 1H J 34 122 | 31 30 dd 1H J 34 122 | 29 28 ddd 1H J 33 60 125 | 25 24 m 3H | 16 15 qt 2H J 61 78 | 9 9 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(-c2ccc(F)cc2)[nH]c1=O | ir: 6 3 1 4 6 4 3 4 6 4 29 5 5 3 1 5 6 7 5 4 6 5 5 6 5 2 3 5 5 5 3 3 3 4 39 8 5 2 8 14 6 1 3 6 6 2 7 7 20 66 100 5 8 6 33 39 10 9 4 5 6 9 8 7 4 3 4 4 18 34 3 4 3 5 5 4 3 2 4 4 3 2 3 5 3 6 10 10 3 2 4 8 2 2 4 4 2 2 4 3 2 11 4 3 1 3 4 4 12 3 5 4 1 4 6 4 2 4 5 3 3 6 7 5 3 3 6 4 5 4 5 2 2 4 4 3 2 8 13 3 2 6 6 2 3 27 93 6 5 28 7 12 8 9 10 20 6 7 9 13 42 8 4 0 62 6 3 2 3 4 3 1 3 4 3 1 3 4 3 1 3 4 9 7 3 4 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 1 3 4 3 1 3 5 3 1 3 4 3 1 3 4 3 1 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 5 4 1 3 5 4 9 30 79 12 45 11 10 5 3 5 6 4 3 4 4 4 2 4 4 3 3 7 5 5 4 7 30 34 15 11 9 4 5 7 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 78 78 d 1H J 77 | 77 77 m 2H | 73 73 d 1H J 77 | 72 71 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC(C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 | ir: 18 6 1 4 3 1 2 5 1 5 5 2 2 2 1 3 1 3 3 2 6 1 2 3 5 7 14 20 20 10 12 7 10 17 18 18 6 14 33 54 75 31 12 8 11 14 4 2 2 3 4 6 5 1 3 7 5 4 2 2 3 2 2 4 2 3 6 1 2 5 2 3 1 2 2 2 10 4 2 2 1 1 1 1 0 1 1 1 3 4 2 1 1 1 1 3 2 7 6 2 3 3 2 12 3 10 11 4 6 8 6 11 12 10 31 15 4 4 10 5 8 4 3 2 3 2 3 1 4 3 2 2 2 3 6 10 4 10 6 2 5 42 78 52 48 41 25 14 23 36 9 2 5 2 1 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 1 1 1 2 1 1 2 3 3 1 3 3 3 4 4 7 2 12 9 12 20 14 6 3 1 1 1 1 2 1 2 2 1 1 2 3 4 2 2 3 5 8 7 18 100 56 46 6 6 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 96 95 dt 1H J 9 62 | 74 73 d 4H J 42 | 73 73 m 1H | 61 60 d 1H J 90 | 57 56 d 1H J 80 | 51 51 s 2H | 43 42 m 2H | 19 18 dtdd 1H J 9 59 90 139 | 17 15 m 3H | 15 12 m 5H | 9 9 m 3H | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(Cc1ccccc1NC1CCCC1)c1nc2ncccc2[nH]1 | ir: 4 4 7 5 6 4 7 7 5 7 4 1 4 2 6 3 3 4 8 5 3 10 11 4 19 3 3 1 2 1 1 1 1 0 1 1 1 1 4 32 26 18 28 18 6 2 3 2 4 4 2 1 1 3 1 1 1 1 1 1 1 4 3 1 1 1 6 3 1 1 2 2 1 1 2 4 1 1 1 1 0 0 1 1 1 11 1 1 5 1 2 1 1 2 1 2 4 2 1 1 0 3 7 7 13 3 5 4 6 6 3 1 2 1 1 1 0 1 4 1 1 1 2 2 2 3 2 1 1 8 1 2 1 1 1 3 3 14 18 3 45 2 3 13 3 4 4 13 45 9 6 17 2 2 4 7 4 0 1 2 6 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 0 0 1 1 1 1 2 4 2 1 1 1 1 1 5 6 2 8 9 11 8 5 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 3 3 8 18 42 14 12 100 2 2 4 2 1 1 1 0 0 0 1 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; 1HNMR: 85 85 dd 1H J 20 49 | 81 80 dd 1H J 22 88 | 73 72 m 2H | 71 70 m 2H | 67 67 dd 1H J 16 79 | 46 46 d 2H J 7 | 39 39 d 1H J 69 | 37 36 dp 1H J 35 71 | 21 19 m 2H | 18 16 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCNC(=O)c1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1 | ir: 6 6 4 10 4 4 12 8 13 9 5 6 4 2 1 4 4 2 3 3 4 1 2 6 5 3 1 4 9 3 5 5 5 8 15 26 20 11 3 2 2 1 2 2 3 2 3 38 21 36 2 4 21 34 29 4 3 1 2 4 3 2 2 3 4 6 19 20 13 17 9 23 6 7 4 8 8 5 8 12 24 5 3 4 3 1 1 2 3 7 3 4 3 4 29 8 3 3 5 5 7 49 21 16 4 4 21 19 3 4 18 33 11 16 15 5 4 16 45 11 9 10 17 6 11 9 25 49 33 5 28 10 6 16 10 5 9 7 26 13 7 7 6 5 5 6 13 10 9 9 6 3 5 2 3 0 30 13 5 1 1 2 3 1 1 2 1 3 2 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 0 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 1 3 6 5 3 5 3 2 1 5 6 5 7 24 24 16 100 59 14 15 10 5 3 3 4 5 5 29 17 8 3 5 5 3 3 3 4 4 10 11 9 11 44 81 6 1 2 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 85 84 t 1H J 22 | 84 83 d 1H J 24 | 83 83 d 1H J 24 | 80 80 dd 1H J 25 102 | 79 79 ddd 1H J 12 21 81 | 79 78 ddd 1H J 12 22 88 | 78 77 d 1H J 102 | 77 77 dd 1H J 79 88 | 75 75 m 1H | 36 35 m 5H | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC/C=C\COc1cc(CN2CCCC2)ccn1 | ir: 8 3 2 1 3 6 3 2 2 3 3 17 9 5 3 2 4 2 1 1 2 2 1 3 3 4 11 39 9 14 2 3 3 2 16 29 22 3 12 4 3 2 2 1 6 3 14 6 6 7 21 53 37 29 11 4 3 4 6 6 16 11 10 14 22 21 28 16 23 51 38 50 38 18 16 26 52 8 16 3 16 11 16 11 10 14 5 3 1 3 20 22 7 6 2 3 3 18 3 2 5 4 2 1 3 4 1 13 4 3 26 14 7 3 1 3 2 5 9 18 23 9 10 6 10 12 8 8 4 13 36 41 39 45 27 12 12 58 33 11 2 4 3 1 2 3 7 30 15 0 2 2 4 2 2 2 3 2 2 5 100 4 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 2 0 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 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 2 1 1 1 2 2 3 3 2 4 3 1 2 3 5 3 7 16 29 68 43 16 15 4 3 2 0 2 4 5 3 5 10 24 30 60 57 17 9 14 10 25 55 76 16 8 3 3 2 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 80 80 d 1H J 45 | 71 71 ddt 1H J 9 20 46 | 66 65 dt 1H J 9 20 | 57 56 dtt 1H J 15 53 104 | 55 54 dtt 1H J 16 32 103 | 47 47 m 2H | 36 36 t 2H J 9 | 34 33 dddd 2H J 13 23 45 88 | 29 28 m 4H | 19 18 p 4H J 19 | 17 16 t 2H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cn1c(C(=O)OCC)c2c(c1C(=O)OCC)OCCCO2 | ir: 7 8 8 17 6 35 4 10 10 15 15 12 13 8 6 5 5 4 4 5 7 10 12 21 17 23 22 69 7 12 5 4 5 9 9 4 4 7 4 4 5 5 5 3 4 6 4 4 3 5 6 11 5 9 4 8 13 7 6 2 4 6 6 5 6 4 4 5 4 4 6 11 14 7 10 12 5 6 10 4 3 3 3 3 3 3 3 3 3 4 4 4 4 8 6 4 6 8 7 7 58 25 8 7 12 16 12 6 7 4 6 9 14 28 13 8 7 8 16 6 8 10 12 12 7 5 7 7 8 10 13 35 14 6 5 4 4 4 14 6 4 3 5 5 64 100 9 6 4 4 4 2 3 4 4 0 6 67 1 6 4 1 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 6 7 6 4 4 6 5 11 7 6 5 7 8 4 12 27 16 11 6 7 5 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 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3; 1HNMR: 51 50 s 2H | 44 43 q 4H J 64 | 43 42 q 2H J 65 | 42 41 t 4H J 67 | 22 21 p 2H J 68 | 14 13 t 6H J 64 | 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. |
CC(C)(C)OC(=O)C1(N)C=CC(C(=O)O)C1 | ir: 2 2 2 4 2 3 2 4 4 4 6 3 2 5 4 3 7 3 7 7 7 16 13 8 4 3 2 3 4 9 7 2 1 2 2 2 1 1 3 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 3 4 2 2 3 3 5 5 10 10 21 33 6 2 2 2 3 2 5 4 6 2 6 6 8 15 16 4 9 3 2 1 2 2 3 7 3 1 2 2 4 4 4 4 1 2 3 2 3 5 5 2 2 2 2 1 2 2 2 3 5 3 2 4 6 5 2 3 9 7 2 3 2 3 3 6 3 8 22 17 3 1 3 4 7 4 2 5 2 7 5 7 12 2 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 3 3 2 2 7 7 5 7 6 2 0 1 2 1 0 3 12 62 100 6 2 5 4 13 6 2 2 1 1 16 31 22 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 64 63 tt 1H J 9 86 | 57 57 ddt 1H J 9 18 88 | 34 33 dtd 1H J 18 60 86 | 27 27 s 2H | 27 26 ddt 1H J 9 59 130 | 24 23 ddt 1H J 9 60 132 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1c(Br)cc(C(=CC(=O)N2CCOCC2)c2ccc(F)cc2)cc1Br | ir: 8 6 5 5 4 5 2 2 4 2 3 4 4 3 3 3 2 2 3 4 2 2 2 2 3 2 3 2 3 2 3 3 3 2 2 3 6 6 5 3 3 3 4 3 4 3 3 2 2 2 2 2 3 5 4 26 3 2 2 3 2 2 2 2 2 2 3 2 4 18 2 3 3 4 4 3 2 3 2 3 2 2 3 6 4 3 2 2 2 2 2 3 3 2 2 3 2 2 5 2 2 3 2 2 2 2 2 2 2 2 2 2 3 3 3 4 3 3 3 3 3 3 3 2 3 5 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 5 11 3 6 2 3 3 3 3 22 38 3 4 6 2 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 3 3 4 3 3 4 5 16 6 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 7 2 2 2 2 2 2 2 1 1 4 6 98 100 0 1 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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; 1HNMR: 78 77 s 2H | 77 76 m 2H | 73 72 m 2H | 67 67 s 1H | 48 48 s 2H | 37 37 dd 4H J 39 53 | 37 36 dd 4H J 39 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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