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CCC(O)c1cc(C(F)(F)F)on1 | ir: 5 13 20 11 2 10 16 11 4 14 18 16 6 16 15 10 7 16 13 7 4 11 13 5 5 11 13 3 4 16 13 4 4 12 11 2 4 12 10 1 6 15 17 20 8 13 9 7 9 15 9 0 6 14 8 1 10 18 10 2 9 14 7 2 12 19 11 3 11 17 16 10 39 67 23 28 12 13 6 6 11 12 10 16 18 41 80 98 58 82 14 10 18 15 4 5 26 75 100 32 26 17 14 12 14 9 2 7 14 11 8 19 14 8 15 21 29 45 17 21 38 24 14 11 17 12 2 13 15 7 3 9 12 5 3 9 12 10 5 17 19 5 3 10 10 3 4 11 9 3 4 11 9 6 97 92 11 8 11 12 8 1 6 12 8 1 6 13 7 1 7 13 7 1 7 13 6 1 8 12 6 1 8 12 5 2 8 11 5 2 9 11 4 3 9 10 4 3 10 10 4 4 10 9 3 4 10 9 3 5 11 8 2 5 11 8 2 6 12 8 2 6 12 7 1 6 12 7 1 7 12 6 1 7 12 6 2 8 11 6 2 8 11 5 3 8 11 5 3 9 10 5 4 9 10 4 4 10 9 4 4 10 9 3 5 10 9 4 6 11 9 3 8 13 11 6 9 15 14 16 18 23 21 21 27 18 17 28 65 58 78 15 13 19 24 12 16 14 7 4 10 11 6 3 9 10 5 4 9 10 5 4 9 9 4 5 10 9 4 5 10 9 3 5 10 8 3 5 10 8 3 6 11 7 2 6 11 7 2 6 11 7 2 7 11 6 2 7 11 6 3 7 10 6 3 8 10 5 3 8 10 5 4 8 9 5 4 9 9 4 4 9 9 4 5 9 8 4 5 9 8 4 5 10 8 3 6 10 7 3 6 10 7 3 6 11 7 2 7 11; 1HNMR: 66 65 p 1H J 12 | 47 46 m 1H | 38 38 d 1H J 55 | 20 19 dqd 1H J 52 80 148 | 18 17 dqd 1H J 52 80 146 | 10 10 td 3H J 15 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(Cn2c(C(=O)c3cc(C)cc(C#N)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1 | ir: 19 6 8 3 3 3 8 16 6 5 4 16 6 4 4 4 2 2 4 7 2 2 2 2 2 5 2 3 1 2 7 3 5 5 11 25 8 7 22 15 5 10 5 1 9 15 7 3 2 5 19 5 7 28 78 66 10 4 6 3 4 11 9 10 13 3 3 6 8 13 21 3 24 18 10 6 2 3 3 2 2 2 2 3 3 5 8 3 2 2 4 4 11 47 11 17 8 8 7 4 3 4 3 9 3 2 3 3 1 2 3 2 1 2 4 4 1 5 10 9 18 27 6 8 9 8 30 9 11 14 6 20 5 4 6 4 4 3 2 2 2 3 6 7 3 11 20 97 12 4 3 3 19 5 4 100 5 0 15 3 6 21 7 54 5 2 2 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 12 3 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 1 2 3 3 2 3 3 3 4 6 16 5 18 31 29 5 7 10 4 2 3 2 1 1 1 1 2 2 2 1 2 1 2 2 2 2 2 6 44 2 4 6 2 1 1 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: 95 95 s 1H | 87 86 d 1H J 46 | 81 80 m 2H | 79 79 m 1H | 76 76 m 1H | 75 74 ddt 1H J 9 20 46 | 55 54 d 2H J 9 | 40 40 s 3H | 30 29 p 1H J 71 | 24 23 s 3H | 12 11 d 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(/C=C\[C@H]2CCC(=O)N2)ccc1Cl | ir: 0 3 4 3 1 11 11 5 2 5 7 4 3 4 5 5 2 6 8 4 5 34 39 12 8 9 10 4 6 6 5 2 2 5 5 4 13 12 8 4 6 6 25 16 5 5 9 2 3 6 3 2 9 38 15 14 11 7 3 3 5 6 3 1 3 5 2 3 4 4 2 1 3 4 4 2 4 5 4 2 4 4 2 3 4 5 4 6 8 6 6 3 3 3 2 2 4 4 2 4 5 3 1 2 4 4 2 3 5 4 2 7 10 9 2 6 7 3 1 3 5 3 1 4 11 12 3 4 5 6 3 4 4 3 6 8 7 8 11 21 17 3 3 4 79 100 5 5 33 39 5 4 44 67 25 40 8 2 3 4 6 1 5 3 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 3 5 5 3 2 3 6 5 9 15 20 23 26 25 9 5 2 3 5 3 1 3 4 2 1 3 3 2 2 3 3 2 2 5 5 12 18 23 18 3 2 4 4 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 76 76 d 1H J 84 | 74 73 dd 1H J 7 84 | 67 66 d 1H J 62 | 65 65 m 1H | 60 59 ddt 1H J 9 57 108 | 44 43 dddt 1H J 22 45 57 64 | 40 40 s 2H | 24 23 dddd 1H J 18 54 73 147 | 23 22 ddd 1H J 54 73 149 | 21 20 m 1H | 17 16 ddddd 1H J 9 46 55 73 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cc(CN3CCN(C)CC3)c(=O)n(CCCc3ccc(Cl)cc3)n2)cc1F | ir: 1 5 4 3 7 4 3 4 7 2 3 3 5 5 4 2 2 1 3 3 0 3 5 3 16 11 14 11 10 7 3 1 1 2 2 2 2 2 2 5 1 3 14 11 4 7 2 1 2 18 4 6 9 12 38 34 20 14 4 6 4 16 7 13 9 17 10 13 7 18 2 3 4 8 17 6 3 3 7 30 5 15 5 12 25 3 2 2 2 8 5 2 4 31 6 7 7 10 21 10 6 7 4 2 2 1 1 2 1 13 13 3 5 3 5 4 5 9 7 3 4 2 5 5 5 4 6 6 9 3 3 6 2 2 1 2 4 5 3 13 29 85 11 2 11 8 35 12 4 5 18 19 22 9 2 1 0 1 1 0 3 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 1 0 1 1 1 1 3 3 2 3 1 2 1 2 4 5 6 14 9 34 100 24 9 12 5 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 t 1H J 13 | 75 74 dd 1H J 22 121 | 74 73 dd 1H J 21 88 | 73 72 m 2H | 71 71 dt 2H J 9 81 | 71 70 dd 1H J 47 89 | 39 39 m 7H | 28 27 m 6H | 26 26 m 4H | 24 23 s 2H | 21 20 tt 2H J 67 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)n1cc(-c2cc3nccn3c(-c3cnn(C(CC#N)C4CC4)c3)n2)cn1 | ir: 2 1 5 2 2 3 3 2 2 2 2 4 2 3 3 2 3 2 2 2 2 1 2 4 6 3 4 2 2 2 2 3 2 2 3 5 5 7 19 11 4 22 24 3 6 2 15 7 10 8 4 4 3 3 3 4 6 17 6 0 10 5 3 4 38 17 40 7 4 3 4 3 18 11 10 12 7 11 3 5 4 13 4 1 4 9 24 23 4 1 5 8 15 16 27 9 7 6 10 9 7 8 7 9 10 10 14 14 3 11 9 11 26 8 23 9 4 9 14 6 31 11 6 9 17 5 12 13 7 19 6 10 15 9 3 5 7 6 5 6 4 2 14 8 4 3 5 16 10 5 8 10 8 2 2 2 2 1 2 4 2 2 3 23 2 2 5 2 1 1 1 2 1 2 5 4 1 1 1 3 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 2 1 1 2 1 1 1 2 2 2 3 4 8 5 3 5 4 5 8 9 9 15 23 16 21 48 100 48 45 68 37 19 13 9 10 4 3 2 2 2 3 2 2 2 3 2 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 s 1H | 81 81 d 2H J 40 | 76 76 d 2H J 18 | 76 75 d 1H J 35 | 73 73 d 1H J 33 | 45 44 m 1H | 44 43 heptd 1H J 7 44 | 30 29 dd 1H J 16 115 | 27 27 dd 1H J 16 115 | 16 15 h 1H J 48 | 14 13 d 6H J 44 | 11 10 m 2H | 8 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(=O)CCCCCOc1ccc(-c2ccccc2)cc1 | ir: 2 1 1 1 2 3 3 3 5 4 4 3 7 5 3 4 2 1 2 2 2 1 3 1 0 1 1 2 2 8 33 6 4 7 5 2 3 6 8 21 48 100 11 5 6 6 1 2 2 2 2 2 3 2 3 17 9 0 1 2 1 1 1 3 3 9 2 3 6 8 21 7 3 2 3 2 1 3 2 1 8 28 26 4 1 1 2 2 2 0 1 2 2 1 2 1 1 1 1 1 1 0 1 2 1 3 5 3 8 8 9 6 1 6 7 5 1 3 12 5 4 4 2 1 1 9 6 2 2 7 3 3 3 26 20 20 7 3 4 1 2 25 56 11 12 6 5 3 12 7 3 8 9 4 2 1 1 1 3 1 0 0 0 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 2 5 4 2 3 2 1 3 3 4 9 21 21 29 51 42 11 8 4 2 2 2 1 1 1 1 1 0 1 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 0 0 0 0; 1HNMR: 76 76 m 4H | 75 74 m 2H | 74 73 m 1H | 70 70 m 2H | 43 43 q 2H J 71 | 40 40 t 2H J 62 | 28 28 t 2H J 84 | 18 17 m 4H | 15 14 m 2H | 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. |
Cc1cnc(N)c(-c2ccc(F)c(F)c2)c1 | ir: 1 3 4 7 1 7 5 6 1 4 4 3 8 5 8 12 8 3 6 6 3 5 27 7 4 2 2 2 1 1 5 1 1 3 4 1 5 5 9 25 20 16 8 4 3 6 2 2 4 7 2 2 2 2 5 21 8 2 3 3 3 2 1 2 3 6 15 6 18 3 1 4 3 4 2 1 1 1 1 0 1 1 1 1 1 1 1 2 4 1 1 4 3 2 1 1 5 6 6 5 7 3 1 1 1 1 1 1 1 1 1 1 4 2 1 2 9 1 0 1 2 7 8 5 9 4 2 3 3 1 1 2 4 1 1 1 1 1 1 1 2 3 3 2 2 9 36 8 17 37 45 11 15 10 42 10 2 0 24 32 1 1 4 2 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 0 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 3 3 7 21 23 4 2 1 2 1 1 0 1 1 1 0 1 2 1 0 2 19 98 3 1 1 1 1 1 1 0 1 3 24 100 1 1 2 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 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; 1HNMR: 79 78 m 1H | 76 76 dd 1H J 7 16 | 73 72 m 4H | 65 64 s 2H | 25 25 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(=O)N2CC(C)(C)OCC2CC(C)O)cn2nc(NCc3cccc(Cl)c3)nc12 | ir: 5 13 5 3 7 8 6 2 1 2 3 2 3 2 4 2 2 3 2 1 1 4 4 3 1 1 2 1 2 4 7 30 8 11 2 2 7 4 3 2 5 8 9 4 4 7 12 55 4 5 6 13 2 14 75 23 17 7 22 8 10 6 5 6 12 5 4 14 9 7 19 4 6 5 3 3 5 7 4 3 4 3 2 3 11 7 12 10 15 22 18 5 9 10 16 13 15 39 17 7 8 9 1 5 6 13 28 18 10 9 6 5 12 3 4 17 8 17 37 29 22 19 9 14 14 13 11 16 9 84 22 8 3 9 14 9 7 3 2 1 48 2 4 9 3 2 4 6 21 6 4 9 32 2 11 3 2 0 1 6 2 0 1 2 1 0 1 2 1 0 1 2 4 1 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 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 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 1 1 1 1 1 1 1 3 2 1 2 2 2 1 2 7 13 10 3 5 18 19 17 9 6 14 8 17 19 47 100 58 23 71 31 16 10 4 6 5 7 8 4 3 2 1 2 2 4 2 5 7 7 15 3 2 2 1 1 2 1 1 1 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 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 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2; 1HNMR: 88 88 d 1H J 13 | 79 78 d 1H J 13 | 74 73 ddd 1H J 14 21 79 | 73 72 m 3H | 72 71 t 1H J 49 | 48 48 dt 2H J 8 48 | 40 39 dd 1H J 44 106 | 39 38 m 6H | 38 37 dd 1H J 45 105 | 37 36 d 1H J 128 | 32 31 d 1H J 55 | 21 20 ddd 1H J 68 82 134 | 18 17 ddd 1H J 68 81 133 | 13 13 d 5H J 132 | 12 12 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CN(N=O)c2ccc(F)cc21 | ir: 5 6 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 2 3 2 1 1 1 1 1 1 1 3 2 1 1 1 1 0 1 2 1 0 1 1 1 0 2 13 21 24 22 1 1 8 4 2 10 2 2 1 1 4 5 2 1 1 1 2 1 2 7 16 2 2 1 1 1 1 1 1 5 2 2 2 3 2 11 1 2 6 1 7 7 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 2 4 2 17 3 4 4 1 2 2 1 3 6 3 1 1 1 1 1 1 1 2 3 7 1 1 1 1 3 3 83 44 0 1 7 12 15 3 1 2 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 2 1 2 1 2 3 4 7 15 6 20 100 12 5 4 3 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 dd 1H J 46 76 | 70 70 ddd 1H J 29 77 104 | 70 69 dd 1H J 29 121 | 41 41 s 2H | 14 14 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(C)=O | ir: 8 7 2 3 2 3 2 3 6 4 1 2 3 1 1 2 3 4 7 10 5 4 3 4 2 5 4 4 5 13 13 33 56 11 8 5 9 2 16 18 16 8 7 4 4 6 3 2 3 2 2 5 3 2 4 3 3 3 2 5 2 2 1 3 5 3 3 2 4 6 4 2 2 2 2 2 1 3 2 3 2 1 1 1 1 1 1 1 6 3 1 2 1 1 1 2 1 2 3 2 2 1 1 2 3 4 3 9 8 6 2 8 3 4 7 5 6 5 3 8 7 5 5 8 5 6 4 2 1 3 2 4 2 2 7 8 5 2 4 5 13 100 98 21 11 22 17 13 12 37 12 3 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 2 2 3 8 4 2 3 4 4 4 6 12 22 10 13 48 10 4 2 2 3 3 2 2 1 1 1 2 1 1 1 2 1 2 2 2 4 5 8 42 33 11 7 3 3 3 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; 1HNMR: 78 77 d 1H J 93 | 74 73 d 4H J 42 | 73 73 m 1H | 57 56 d 1H J 80 | 51 51 s 2H | 43 42 m 1H | 41 40 dtq 1H J 15 62 93 | 22 21 d 3H J 15 | 19 18 dtd 1H J 63 90 137 | 17 15 m 3H | 15 12 m 6H | 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. |
CON(C)C(=O)[C@H](CC1CC1)NC(=O)OC(C)(C)C | ir: 8 14 6 6 6 8 8 5 2 14 18 10 7 3 1 3 2 1 3 6 4 8 11 1 2 2 1 3 5 7 2 17 91 55 25 12 22 5 10 5 6 8 3 3 2 2 1 1 1 2 3 4 2 1 4 2 1 0 1 4 11 8 5 5 8 4 2 4 3 2 1 1 1 1 10 1 2 1 1 1 1 1 3 1 1 1 2 6 2 1 1 1 3 2 2 8 5 4 6 7 7 7 5 18 14 14 4 3 3 2 2 4 3 2 2 2 2 6 13 14 16 16 7 5 11 23 32 13 11 17 17 18 14 9 8 4 3 2 4 2 3 2 5 9 19 21 54 52 10 33 15 4 3 2 1 1 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 6 4 2 2 2 3 3 3 4 13 20 9 13 26 12 8 19 3 4 16 5 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 4 71 100 20 2 3 1 1 0 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1; 1HNMR: 53 53 d 1H J 82 | 45 45 dt 1H J 63 82 | 36 35 s 3H | 30 30 s 3H | 19 19 ddd 1H J 62 73 136 | 17 16 ddd 1H J 64 75 136 | 14 14 s 8H | 13 12 tp 1H J 57 75 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2nc(-c3ccc4c(c3)CCN4)no2)cc1Cl | ir: 1 1 2 1 1 2 2 3 1 1 2 2 6 7 4 2 2 4 2 2 7 8 3 8 4 1 1 1 1 1 1 1 1 2 9 5 1 2 1 1 1 1 1 0 0 1 0 0 0 0 0 1 1 3 9 3 1 1 1 0 1 2 2 1 2 1 2 0 3 3 1 1 1 1 0 0 0 1 1 0 0 1 1 0 1 1 0 3 1 1 1 1 0 1 7 1 1 1 2 1 1 0 1 1 1 2 3 1 0 0 0 0 1 1 0 1 1 3 0 2 2 1 0 3 1 1 3 1 2 28 4 1 2 2 4 5 100 13 5 18 8 31 3 2 1 1 1 0 1 0 4 4 1 7 2 2 2 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 1 3 4 4 9 36 15 5 2 1 1 1 1 0 0 1 1 1 1 1 0 1 1 2 1 2 3 12 22 14 4 3 2 3 5 3 2 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 4H | 71 71 d 1H J 85 | 68 68 d 1H J 91 | 40 40 t 1H J 31 | 39 39 s 2H | 36 35 q 2H J 33 | 30 30 td 2H J 8 34 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCCOc1cccc(CNC(=O)c2nc3scc(C)c3c(=O)[nH]2)c1 | ir: 1 1 2 1 1 2 3 3 2 3 4 2 1 1 4 7 6 4 3 1 2 2 1 3 3 4 5 14 4 5 8 9 4 3 2 6 2 2 2 1 4 31 22 6 19 14 12 6 5 10 20 33 100 8 4 5 3 2 1 2 2 2 2 2 1 14 4 5 7 7 15 3 3 3 3 1 2 1 2 2 1 2 2 1 4 1 1 1 1 9 1 2 3 2 1 1 1 3 8 4 3 2 1 1 2 1 1 2 2 5 3 3 7 12 7 3 6 4 13 8 7 12 12 6 4 4 10 5 5 3 2 8 5 25 3 3 2 2 0 11 29 10 6 5 15 30 20 6 9 14 2 3 2 2 1 7 6 0 1 3 4 3 14 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 3 3 2 2 1 2 2 3 5 8 3 5 34 8 4 9 5 3 1 2 1 2 2 2 2 1 2 2 2 2 2 2 1 2 3 4 26 81 19 5 3 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 81 t 1H J 53 | 73 72 t 1H J 81 | 72 71 ddq 1H J 10 22 81 | 69 69 ddd 1H J 13 22 81 | 69 69 d 1H J 8 | 69 68 tt 1H J 8 21 | 45 45 dt 2H J 8 52 | 42 41 q 2H J 66 | 41 40 t 2H J 64 | 25 25 s 3H | 25 24 t 2H J 88 | 21 20 tt 2H J 63 88 | 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. |
c1ccc(CC2CC2)cc1 | ir: 0 0 0 1 1 2 0 1 1 1 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 1 1 1 4 8 7 14 3 4 6 8 7 13 17 17 24 22 14 7 5 4 2 1 1 2 0 1 0 1 0 1 0 0 0 0 0 0 0 2 5 5 7 4 10 4 2 0 1 1 1 0 5 1 2 3 2 1 2 4 3 3 1 5 9 6 4 2 2 3 2 2 2 5 3 3 1 1 1 1 0 0 0 0 0 0 0 0 1 1 0 1 1 3 4 3 6 2 3 1 1 1 1 0 0 1 1 0 0 3 8 4 13 4 2 4 2 7 17 34 12 20 5 5 4 8 5 8 5 9 1 1 1 0 1 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 1 1 1 2 4 5 8 13 8 21 33 75 44 100 27 19 7 3 2 1 1 1 1 0 1 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 3H | 72 71 ddt 2H J 9 17 72 | 26 25 dt 2H J 8 64 | 15 14 hept 1H J 61 | 8 7 m 2H | 6 5 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C([C@@H]1CCCN(c2ccc3nc(C(Cl)(Cl)Cl)[nH]c3n2)C1)N1CCCC1 | ir: 6 4 4 4 3 5 6 3 3 4 4 3 6 4 2 2 2 3 4 5 11 18 17 32 12 12 36 17 7 11 22 19 18 21 14 16 8 11 31 21 41 19 5 5 6 8 3 5 3 4 3 5 9 12 67 7 7 4 5 4 4 5 4 1 6 4 3 3 3 3 3 5 11 8 4 2 3 3 3 2 2 3 3 2 3 3 3 3 8 11 12 8 5 10 11 18 13 13 6 12 9 7 6 6 7 8 11 19 17 21 20 31 18 12 7 9 8 11 8 5 5 5 4 2 5 5 3 4 8 8 7 6 6 4 4 5 8 13 4 22 24 22 1 7 14 44 30 57 12 0 7 49 100 27 39 12 6 5 4 1 3 39 10 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 5 4 5 5 5 3 6 7 6 11 10 15 16 24 21 4 3 4 3 2 3 3 2 2 2 3 2 3 2 2 2 3 4 6 11 6 3 9 13 23 54 36 8 8 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 79 78 d 1H J 75 | 68 67 d 1H J 75 | 40 39 dd 1H J 46 132 | 38 37 m 1H | 36 34 m 6H | 29 28 tt 1H J 47 76 | 20 18 m 8H | 17 16 dddd 1H J 67 78 91 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOC(CO)C(F)(F)F | ir: 15 24 9 2 1 1 1 0 0 1 4 4 1 2 1 1 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 1 1 1 1 1 1 1 0 1 1 3 6 3 1 0 0 0 0 0 0 0 0 0 1 0 0 1 2 1 1 1 1 1 4 4 1 1 0 0 0 0 0 1 1 2 3 100 26 3 6 1 1 0 0 1 4 2 1 3 1 1 1 8 1 1 0 1 3 4 2 1 1 1 0 0 1 0 0 1 3 3 2 2 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 1 1 1 1 0 1 1 1 1 0 5 5 1 0 0 0 0 0 0 0 1 3 35 23 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; 1HNMR: 43 42 qt 1H J 64 82 | 40 39 dddq 1H J 22 54 67 110 | 38 38 t 1H J 53 | 38 37 dddt 1H J 23 53 64 97 | 36 36 dt 1H J 57 113 | 35 35 dt 1H J 57 112 | 16 14 m 2H | 14 13 h 2H J 69 | 9 8 t 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nn4cccnc34)nn12 | ir: 6 3 2 5 5 3 3 4 7 13 5 6 6 7 3 9 15 17 6 5 6 7 2 6 7 4 6 9 10 8 19 10 8 10 6 7 7 1 2 6 9 4 3 7 28 15 3 4 13 11 4 7 4 2 20 89 6 0 6 15 49 11 5 6 3 4 49 51 9 4 8 5 2 2 4 5 3 6 5 5 4 4 4 4 3 3 4 6 8 4 7 5 2 3 5 13 9 4 5 4 2 3 13 4 4 36 10 6 2 3 6 5 1 3 6 10 4 8 10 4 0 4 9 4 5 11 11 4 4 21 5 3 2 8 4 3 7 19 8 23 15 6 4 2 4 4 5 5 74 11 6 15 28 14 5 6 84 0 3 11 3 12 24 36 12 5 4 1 3 4 3 1 3 4 3 1 4 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 4 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 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 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 3 5 3 2 3 4 3 1 4 5 4 6 8 10 16 4 13 100 35 63 48 22 13 6 6 5 3 2 4 4 2 2 4 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 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 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 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1; 1HNMR: 92 91 dd 1H J 13 68 | 86 86 dd 1H J 13 69 | 80 79 d 1H J 92 | 79 78 m 2H | 72 71 td 1H J 27 121 | 71 70 m 2H | 34 33 hept 1H J 62 | 15 14 d 6H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(Cc1nc2cc(O)c(OC)cc2s1)OCC | ir: 40 80 60 45 23 27 10 5 11 10 11 5 4 11 3 8 5 9 4 1 1 2 4 8 3 1 1 1 2 3 2 2 13 7 7 5 3 6 17 23 5 2 3 10 48 14 14 17 2 4 3 13 4 1 2 0 1 2 2 24 2 3 9 6 5 28 16 37 100 4 7 15 7 40 42 11 17 51 4 16 26 41 27 51 21 20 12 7 7 2 2 11 5 2 12 2 2 2 7 39 7 3 5 1 1 2 3 4 2 1 1 1 4 3 27 7 10 4 18 5 7 16 6 3 2 2 9 45 4 3 3 1 1 1 1 18 21 2 2 2 3 12 16 2 2 0 1 2 2 7 1 7 38 6 2 1 1 1 0 1 1 0 3 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 2 2 1 1 1 1 2 1 1 1 1 2 1 0 0 1 1 0 1 2 2 2 4 9 4 1 3 5 4 7 3 3 3 15 49 3 4 40 14 7 2 2 5 3 7 75 61 7 4 2 2 0 1 1 0 0 0 1 1 1 1 1 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 1 1 1 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; 1HNMR: 81 80 s 1H | 75 75 s 1H | 71 71 s 1H | 43 42 dq 4H J 72 84 | 40 39 d 2H J 119 | 39 38 s 3H | 14 13 td 6H J 7 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1c(C)c(Sc2ccc(C(=O)N3CCCC3)cc2)n2cc(F)ccc12 | ir: 5 3 2 4 7 2 3 3 6 4 2 5 3 2 1 2 6 4 9 2 5 1 1 2 3 7 6 5 7 2 5 6 6 7 7 16 13 29 12 11 5 1 4 3 3 0 3 4 3 2 5 11 5 9 19 33 16 11 6 16 21 5 12 11 19 44 9 7 3 4 2 2 2 3 5 5 2 1 4 3 2 1 4 3 1 2 8 8 5 1 4 3 3 3 3 5 2 3 6 6 7 7 4 6 3 3 6 8 5 8 10 13 32 14 21 8 12 10 5 6 18 8 14 20 2 8 5 8 4 6 16 96 16 8 5 2 1 3 3 4 5 9 12 18 100 22 18 6 19 20 28 11 10 20 4 1 1 3 2 1 1 7 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 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 1 1 3 2 0 1 2 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 2 4 4 3 2 4 6 4 2 3 4 5 2 9 24 32 5 13 73 26 53 17 16 7 4 4 5 2 2 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 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 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 84 83 dd 1H J 14 77 | 78 78 m 2H | 75 75 m 3H | 72 71 ddd 1H J 14 89 231 | 42 41 q 2H J 66 | 37 36 s 2H | 36 35 m 4H | 23 23 s 2H | 20 19 p 4H J 19 | 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. |
Cc1ccc(S(=O)(=O)OCCCCCc2ccccc2)cc1 | ir: 8 13 21 10 27 13 10 6 41 87 17 22 26 18 19 12 3 4 4 2 1 4 5 3 27 8 6 2 6 16 13 11 8 7 4 2 5 45 40 47 47 57 37 24 25 32 14 12 7 12 5 5 39 43 19 4 12 9 3 2 8 28 10 22 30 34 22 5 52 36 26 10 10 6 4 3 5 8 7 4 49 34 11 8 49 48 10 13 42 35 8 4 30 33 23 8 7 8 16 9 15 4 2 2 4 3 1 2 6 3 8 8 11 10 3 5 7 15 7 13 11 6 6 16 30 26 8 9 5 5 4 5 6 7 7 24 12 4 2 6 5 7 16 45 10 11 18 26 22 16 5 7 12 5 2 5 4 0 2 7 9 9 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 1 3 3 1 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 6 3 3 5 8 7 8 7 8 6 3 5 5 7 11 43 39 100 94 73 39 13 6 9 9 8 3 6 10 3 2 3 4 2 1 3 3 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4 2 0 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4; 1HNMR: 77 76 m 2H | 75 74 m 2H | 73 72 m 3H | 72 71 ddt 2H J 9 17 78 | 41 40 t 2H J 66 | 26 26 tt 2H J 9 81 | 24 24 d 3H J 10 | 18 17 m 2H | 16 15 ttd 2H J 7 71 79 | 15 14 dt 2H J 71 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)CCCOc1ccc(NC(=O)c2n[nH]c3c2-c2ncccc2CC3)cn1 | ir: 9 8 9 11 30 8 8 7 6 7 4 13 7 10 16 13 17 7 11 18 10 1 2 5 5 2 4 8 10 11 9 12 33 60 19 27 17 59 50 38 37 12 13 31 16 20 100 49 22 28 15 17 13 43 20 0 7 11 3 11 14 15 19 7 2 8 4 4 9 13 62 9 12 11 5 4 5 3 4 7 7 20 18 22 13 12 8 16 12 10 8 8 7 3 3 5 15 17 6 15 25 87 54 11 20 44 63 4 8 12 21 24 14 9 7 7 7 14 12 6 10 25 55 17 17 34 13 12 58 15 5 7 4 10 5 12 15 30 8 16 33 15 14 15 40 23 55 9 6 51 9 12 44 83 38 19 59 11 10 4 4 6 6 3 3 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 4 3 7 4 4 5 5 4 7 3 6 9 7 24 18 13 33 28 9 7 9 4 4 4 3 2 3 3 3 4 4 3 4 4 5 4 3 7 13 66 52 36 60 40 6 6 4 5 3 2 4 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2; 1HNMR: 100 99 s 1H | 87 86 dd 1H J 20 44 | 85 85 d 1H J 19 | 79 79 dd 1H J 18 88 | 77 76 m 1H | 74 73 dd 1H J 42 77 | 68 68 d 1H J 88 | 43 42 t 2H J 75 | 30 30 m 2H | 30 30 s 3H | 27 26 m 6H | 21 20 tt 2H J 65 74 | 11 10 t 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncc(Br)c(C(O)=S)n1 | ir: 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 3 2 2 2 2 1 1 2 2 2 1 2 3 4 5 5 6 8 6 17 12 2 38 10 40 5 2 0 1 2 2 1 3 2 2 1 1 1 1 1 1 2 1 1 1 2 6 3 2 2 2 1 4 7 5 2 2 2 1 1 1 1 2 2 3 17 2 1 1 1 2 2 11 5 7 3 3 4 3 2 1 1 1 2 2 1 1 1 1 2 2 2 3 11 14 6 3 3 2 1 1 1 1 1 1 1 1 1 1 1 2 5 3 3 2 3 14 4 2 1 1 1 1 1 1 2 2 1 5 4 3 2 1 1 1 2 1 1 1 22 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 2 1 1 1 2 1 1 2 2 3 0 100 28 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 s 1H | 84 84 s 1H | 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)(CC1CC1)c1ccccc1N | ir: 10 13 7 6 7 7 6 5 7 7 7 9 15 12 8 8 4 16 13 12 6 11 4 14 10 8 7 5 3 8 5 5 3 5 5 5 10 7 11 6 9 18 69 27 7 7 5 5 6 2 3 4 4 2 4 4 4 3 5 7 7 4 4 4 3 3 4 5 7 4 3 4 5 4 8 25 14 4 10 13 31 34 18 8 9 9 10 18 17 3 7 5 7 7 4 5 3 4 4 5 11 6 5 6 4 5 4 3 2 4 6 16 9 4 2 2 4 3 3 7 7 7 5 4 3 5 8 8 5 6 6 4 4 3 3 4 5 9 3 3 3 2 2 3 3 3 3 6 5 11 18 9 8 16 16 12 15 21 13 7 7 17 9 3 3 3 3 3 2 2 2 2 2 2 3 3 2 2 2 2 2 2 3 3 2 3 3 3 2 2 2 2 3 3 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 3 3 2 2 2 2 2 2 2 2 2 2 3 2 2 3 2 2 2 2 3 2 2 3 2 2 2 3 3 3 4 3 4 6 6 4 4 3 5 8 7 5 9 13 8 36 46 10 9 6 6 4 4 48 11 3 3 3 4 3 3 4 3 4 43 0 5 5 1 1 6 7 1 3 23 37 100 19 1 1 6 4 1 2 4 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 2 2 3 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 72 72 dd 1H J 15 76 | 71 71 td 1H J 15 70 | 71 70 td 1H J 15 73 | 67 66 dd 1H J 14 68 | 47 46 s 2H | 33 33 s 1H | 21 20 dd 1H J 65 135 | 19 18 dd 1H J 66 134 | 15 14 m 4H | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)C(C(=O)OC)N1C(=O)[C@H](OC(=O)COc2ccccc2)[C@H]1SSc1nc2ccccc2s1 | ir: 17 22 7 9 13 13 13 13 5 3 6 10 7 6 2 9 7 7 2 6 6 6 7 10 6 3 3 10 6 8 25 26 13 21 7 12 6 4 3 13 28 18 25 11 18 5 9 8 3 3 8 5 8 4 4 7 6 1 3 3 2 3 4 8 5 7 15 4 7 22 8 11 3 4 11 15 28 10 14 9 3 2 8 7 10 10 6 2 2 7 5 9 3 13 15 6 4 14 16 5 5 12 23 9 5 3 3 5 2 3 8 8 5 6 11 26 9 4 8 7 7 12 9 3 5 12 26 46 20 21 11 4 5 13 16 12 10 13 10 2 4 12 38 83 100 17 14 15 18 9 68 21 7 6 4 2 3 8 6 6 2 4 2 0 1 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 4 3 2 4 4 3 3 6 23 18 23 11 15 15 17 15 63 29 29 6 12 11 5 3 5 2 1 3 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 3 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0; 1HNMR: 79 79 dd 1H J 16 75 | 78 78 dd 1H J 14 69 | 77 76 td 1H J 15 74 | 76 75 td 1H J 14 75 | 73 73 m 2H | 70 69 m 3H | 63 62 d 1H J 71 | 52 51 ddt 1H J 9 18 30 | 51 51 td 1H J 12 24 | 51 50 m 2H | 48 47 m 2H | 38 37 s 2H | 20 19 q 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1ccc2c(c1)nc(Cl)n2CCc1ccccc1 | ir: 11 6 7 17 12 3 4 2 3 6 4 4 7 11 2 3 6 3 5 7 2 3 4 9 10 39 5 5 6 2 8 14 9 7 9 4 3 6 5 7 45 57 6 3 3 3 4 3 3 3 3 3 8 10 32 20 13 7 5 8 3 1 2 3 4 6 7 19 63 8 4 3 4 3 2 3 7 6 7 3 3 2 2 2 2 2 3 2 6 5 6 4 4 3 3 3 2 13 22 90 16 6 0 2 9 5 0 100 5 5 6 12 86 8 10 3 0 4 6 3 2 5 13 13 14 26 11 31 7 14 11 54 4 8 23 17 4 19 3 4 3 9 11 8 3 4 21 9 4 2 2 9 46 10 5 5 3 3 2 3 2 2 2 3 2 2 2 1 2 2 2 1 2 2 2 2 2 3 2 1 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 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 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 3 2 2 3 3 1 2 4 3 4 4 5 4 4 4 4 4 6 6 12 12 16 21 84 67 16 10 6 4 3 5 3 3 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 79 dp 1H J 9 18 | 78 77 dp 1H J 14 113 | 75 74 d 1H J 112 | 73 72 m 3H | 72 71 m 2H | 43 43 t 2H J 64 | 30 29 tt 2H J 9 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1nc(N2CC=C(c3ccc(F)cc3)CC2)ncn1Cc1ccc(OC(F)F)cc1 | ir: 3 3 3 3 5 4 3 4 3 3 3 4 5 5 17 16 20 10 6 4 3 3 3 4 3 2 3 6 2 2 2 2 2 3 4 3 4 3 6 8 8 5 13 35 17 5 4 16 7 13 6 5 5 12 11 32 23 5 10 21 14 12 8 5 2 5 7 5 4 7 3 3 10 9 29 16 5 4 3 3 2 2 2 2 4 3 6 10 3 2 7 3 3 3 2 2 3 5 5 4 2 2 2 3 4 3 2 4 5 2 2 2 2 6 7 6 5 3 2 2 5 4 5 6 6 5 6 8 31 6 12 2 5 5 7 14 16 7 17 20 10 3 3 11 23 6 32 5 18 11 25 13 6 2 4 5 6 1 100 30 3 6 6 0 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 2 2 3 2 2 3 3 12 14 6 18 60 22 6 3 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 80 t 1H J 8 | 74 73 m 2H | 73 72 dq 2H J 9 83 | 70 70 m 4H | 66 66 s 0H | 61 60 tt 1H J 8 21 | 51 51 q 2H J 9 | 39 38 dt 2H J 10 22 | 37 37 m 2H | 30 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN2C(=O)[C@H](N=[N+]=[N-])[C@@H]2C(=O)O)c(OC)c1 | ir: 1 1 1 1 2 2 2 1 2 4 6 8 4 2 1 1 2 2 3 2 2 13 11 27 7 7 5 2 2 1 1 1 2 1 1 1 3 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 3 3 1 1 1 1 0 2 5 2 3 4 3 2 3 2 2 1 1 2 3 8 7 12 4 1 1 1 1 3 1 3 4 2 3 2 2 1 1 1 2 1 2 1 2 1 1 1 2 7 10 5 3 2 3 2 1 0 1 1 1 2 3 5 2 2 1 2 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 9 4 15 9 2 1 2 16 2 1 2 3 1 1 1 1 0 0 1 12 4 1 1 1 0 0 1 0 0 0 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 3 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 1 1 1 1 1 4 3 3 2 3 5 6 19 14 2 2 1 1 1 2 3 14 100 36 4 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 73 72 s 1H | 71 70 m 1H | 66 65 m 1H | 65 65 s 1H | 52 51 d 1H J 99 | 47 46 dd 1H J 9 139 | 46 45 dd 1H J 8 140 | 41 41 d 1H J 99 | 38 38 d 6H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCCNCc1ccccc1Cl | ir: 6 12 2 5 3 3 4 2 2 6 5 6 3 3 4 3 3 1 2 3 2 3 6 12 8 6 13 23 45 40 60 24 38 14 17 12 12 9 10 10 24 61 37 50 6 16 8 12 13 15 5 1 2 2 5 2 3 4 6 4 7 8 9 6 4 6 5 4 8 13 7 8 4 4 6 4 3 2 1 1 2 2 1 2 1 1 1 2 2 8 4 2 1 1 3 2 1 4 12 7 6 2 1 2 3 2 2 14 19 15 14 16 13 30 13 7 10 4 6 6 12 9 8 15 5 7 7 9 7 12 24 18 18 11 2 6 7 14 8 3 5 8 31 100 48 17 8 8 65 40 14 3 0 1 1 1 0 3 7 2 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 2 1 3 1 1 2 2 1 0 1 3 2 3 4 9 21 13 29 35 21 12 3 3 1 2 1 1 1 2 1 2 1 1 2 2 3 9 39 50 10 8 44 43 25 30 5 3 2 1 1 0 1 1 0 0 0 1 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 m 1H | 74 73 m 3H | 55 55 t 1H J 51 | 40 40 dd 2H J 9 53 | 33 32 dt 2H J 43 50 | 30 29 dt 2H J 43 53 | 25 25 p 1H J 53 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCC(C)(C)c1cccc(C=O)c1 | ir: 4 5 5 4 8 15 12 7 4 6 5 4 4 4 5 4 3 4 4 4 4 5 5 4 4 6 10 13 18 6 11 14 28 8 5 6 6 8 8 9 17 15 6 7 8 0 35 100 27 39 11 2 5 7 5 2 6 8 5 10 39 21 6 6 9 8 7 19 18 7 13 10 7 5 5 5 6 10 6 4 5 7 7 5 6 5 3 4 6 10 5 6 11 14 22 8 9 9 4 6 9 7 34 12 26 41 24 14 10 9 7 6 9 9 12 10 8 11 7 17 26 21 9 9 6 7 6 24 11 12 10 11 7 18 13 9 7 12 23 21 72 4 29 13 6 5 6 10 44 57 13 7 7 5 17 12 7 4 11 5 4 4 6 13 15 6 4 5 4 3 4 5 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 4 4 4 3 3 4 4 3 4 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 4 4 4 4 3 4 5 3 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 5 14 10 11 9 14 6 8 7 6 7 10 8 13 38 36 17 51 80 52 32 12 9 6 6 5 7 6 5 5 3 5 5 4 4 4 5 4 3 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 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 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; 1HNMR: 80 79 m 1H | 78 77 t 1H J 21 | 74 74 ddd 1H J 13 20 73 | 74 73 t 1H J 73 | 17 16 t 2H J 73 | 14 12 m 9H | 13 13 s 7H | 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)c2nc(-c3ccccc3)c(-c3nc4c(N)ncnc4s3)n2C)no1 | ir: 4 3 2 2 2 6 2 4 3 2 4 3 3 3 7 5 2 2 3 2 11 3 1 1 1 2 2 2 2 2 3 4 7 11 3 5 1 5 5 4 11 100 12 18 3 3 1 1 1 1 1 0 1 3 1 1 1 1 1 1 2 1 1 0 1 1 1 5 6 8 6 2 1 1 2 2 5 6 6 3 1 3 3 4 15 8 14 13 6 2 1 1 1 3 1 1 3 6 9 12 6 4 16 6 2 1 1 4 1 3 8 7 2 2 4 5 2 3 4 4 4 3 1 3 3 1 2 4 1 1 5 8 1 2 5 8 2 1 2 0 1 0 1 3 8 8 6 1 1 2 1 7 11 5 33 13 1 1 1 1 0 0 1 2 2 7 1 5 2 2 1 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 3 2 2 1 1 2 1 1 2 3 5 8 8 37 11 11 40 56 25 13 5 3 6 4 6 11 6 2 2 1 1 1 1 2 1 24 15 1 1 1 1 1 1 1 1 2 5 18 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 76 76 m 2H | 74 74 m 1H | 73 73 m 2H | 68 68 s 2H | 67 66 d 1H J 8 | 63 62 m 1H | 49 48 d 1H J 46 | 39 39 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=c1[nH]ncc2ccccc12 | ir: 2 2 1 2 2 2 2 2 3 1 0 2 3 2 7 12 7 13 1 2 2 4 1 10 3 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 6 10 100 36 70 7 2 5 21 14 49 54 8 2 4 3 2 1 2 2 2 1 2 2 2 1 3 8 14 2 2 2 2 1 2 3 5 6 2 2 6 5 10 4 5 1 2 2 1 1 2 3 1 1 4 25 13 3 3 3 7 9 4 2 2 4 4 5 1 2 3 2 3 6 34 16 3 3 4 2 4 8 13 7 0 2 3 1 0 5 25 2 35 2 6 24 24 6 3 2 1 2 6 6 4 6 9 4 2 4 5 5 6 2 2 2 1 1 2 5 19 12 6 1 1 3 2 0 1 3 1 0 1 3 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 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 4 5 3 12 30 27 19 11 6 4 3 2 3 3 2 1 2 2 2 1 2 2 1 1 2 3 3 6 12 21 18 56 6 3 1 2 3 4 2 1 2 2 1 1 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 83 83 s 1H | 83 82 dd 1H J 16 82 | 78 78 dd 1H J 14 73 | 77 76 td 1H J 13 79 | 75 74 td 1H J 16 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1 | ir: 69 34 28 17 12 29 35 19 6 16 24 12 2 3 5 2 2 8 14 31 14 21 11 6 6 4 5 6 10 42 42 70 19 40 10 11 7 10 14 91 59 17 14 1 3 6 4 3 3 5 3 0 4 11 5 0 3 6 3 0 2 6 3 1 6 24 37 33 12 27 7 3 4 6 5 2 4 4 5 2 36 28 4 2 4 3 3 2 9 21 4 3 4 4 1 2 5 15 12 2 4 2 2 3 4 3 8 17 29 7 4 15 26 18 10 4 8 5 5 5 5 6 3 5 12 26 12 6 5 4 2 4 4 4 5 22 9 8 4 4 4 4 46 35 18 10 51 36 7 4 1 23 18 15 29 71 54 45 6 3 3 5 3 3 8 8 3 3 2 1 2 3 2 1 2 3 3 1 3 3 2 1 2 3 2 1 2 3 2 1 2 3 3 3 3 3 2 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 4 3 3 4 3 1 5 8 6 10 16 15 26 96 43 30 6 6 7 6 5 5 3 4 2 1 3 3 2 1 7 29 37 18 4 4 2 1 3 3 1 1 6 76 100 11 3 3 2 2 3 2 2 2 3 2 2 2 2 2 1 2 3 2 1 2 3 3 1 2 3 2 1 2 3 2 1 4 4 2 2 2 3 2 1 2 3 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 83 83 t 1H J 22 | 74 73 m 13H | 53 53 s 2H | 53 52 d 4H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cccc(C2CCC2)c1O | ir: 1 2 3 2 1 1 2 1 1 1 2 2 2 2 3 2 3 5 4 3 4 5 10 7 7 27 76 38 39 69 36 5 3 2 3 5 29 2 7 68 8 4 3 3 6 8 29 20 9 10 2 1 2 5 6 1 1 2 2 8 4 15 11 4 16 7 2 1 5 4 2 4 3 3 3 1 3 3 2 2 2 2 1 2 2 3 2 1 4 10 36 11 13 18 3 3 5 4 2 4 16 14 2 32 51 71 17 7 1 10 10 6 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 3 2 5 5 6 9 19 16 12 5 3 4 3 2 2 4 20 35 7 2 3 1 2 1 1 2 5 0 34 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 2 1 2 3 4 8 3 2 7 6 5 5 11 14 8 22 9 23 100 41 42 10 6 5 3 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 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; 1HNMR: 77 76 dd 1H J 12 79 | 73 73 dt 1H J 9 80 | 72 71 t 1H J 79 | 31 30 p 1H J 51 | 20 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. |
CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC(C)C)cn1 | ir: 4 10 10 10 12 6 7 10 11 6 5 4 9 5 8 5 10 11 11 6 8 3 1 5 5 6 3 6 9 9 4 5 8 11 20 36 16 8 13 28 16 12 14 9 5 0 4 3 12 5 5 2 5 6 4 3 3 8 5 11 13 5 8 10 5 7 11 100 10 4 4 11 15 3 4 5 7 7 7 5 3 8 7 4 3 9 4 4 2 3 12 14 21 66 15 10 12 13 7 9 4 11 9 14 19 32 14 10 38 36 14 8 8 18 6 7 7 15 22 26 25 18 13 13 21 9 20 16 11 19 17 14 6 2 4 4 10 11 5 3 4 6 12 25 13 8 15 5 19 12 16 9 5 1 2 2 2 3 14 72 7 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 2 2 2 3 2 2 2 3 3 6 8 10 5 5 11 8 9 9 9 7 11 6 31 30 61 15 45 10 41 51 26 14 6 7 5 3 2 2 2 2 1 1 1 2 3 3 5 21 6 18 27 36 58 25 7 3 3 2 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 s 1H | 77 77 d 1H J 16 | 76 75 d 1H J 79 | 72 72 d 1H J 18 | 70 69 tt 1H J 22 121 | 69 69 dq 1H J 9 18 | 69 69 dq 1H J 9 19 | 44 43 dt 1H J 58 79 | 37 36 m 2H | 34 34 d 2H J 42 | 32 30 dhept 1H J 48 59 | 30 29 dt 1H J 42 59 | 20 19 dq 1H J 61 146 | 17 16 dt 1H J 61 145 | 16 16 s 6H | 15 14 m 1H | 14 13 ttd 1H J 62 73 137 | 12 11 d 6H J 49 | 10 9 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCC(CO)NCc1ccccc1 | ir: 16 13 12 5 4 11 13 9 9 13 15 12 10 15 16 12 13 11 24 30 22 13 25 7 20 14 22 18 5 11 19 31 8 8 8 9 12 12 12 21 53 47 39 4 3 10 8 5 13 16 9 12 9 9 5 3 6 6 5 4 5 5 6 4 4 7 6 14 8 8 4 3 5 11 5 4 9 12 11 8 6 6 5 11 6 12 10 26 90 95 44 24 11 34 44 23 38 16 4 9 7 6 6 4 6 11 4 4 26 53 69 45 4 10 11 5 6 5 2 7 8 10 3 9 11 5 6 4 5 3 6 12 18 31 36 17 6 3 1 4 5 5 15 11 9 3 4 4 3 1 2 13 8 3 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 0 2 4 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 1 2 4 3 0 2 4 2 0 2 4 2 1 2 4 2 0 2 3 2 0 2 3 1 1 2 3 1 1 3 3 1 1 2 3 2 1 3 3 1 1 3 3 1 2 4 3 1 1 4 3 1 2 5 4 3 2 6 4 2 6 8 4 8 12 25 26 34 22 4 12 27 35 19 36 45 18 6 4 5 5 4 2 4 5 9 75 100 27 9 4 4 3 3 3 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3; 1HNMR: 74 73 m 2H | 73 72 m 1H | 72 72 ddt 2H J 8 14 74 | 40 39 m 2H | 38 38 ddt 1H J 9 51 139 | 37 36 m 3H | 36 35 m 1H | 35 34 ddd 1H J 38 55 119 | 30 29 dtt 1H J 37 62 75 | 26 26 t 1H J 58 | 18 17 ddt 1H J 52 64 141 | 16 15 ddt 1H J 51 62 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(=O)[nH]c(Cl)nc2c(OC)c1OC | ir: 1 1 2 1 1 1 2 1 1 1 3 2 10 7 2 3 6 5 4 8 1 9 13 3 2 1 2 1 1 1 2 6 5 3 5 5 5 4 6 3 5 4 10 59 31 13 11 41 94 10 8 3 1 1 3 3 2 1 3 3 10 8 6 2 7 19 3 6 13 13 2 7 11 3 2 3 3 3 3 4 3 1 1 1 3 2 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 2 6 2 1 1 7 25 16 3 2 2 2 2 2 3 3 1 1 1 8 5 1 1 1 1 29 2 4 11 26 2 1 1 1 2 5 24 6 13 5 0 0 1 1 0 1 7 59 13 4 3 4 3 1 1 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 2 1 2 4 13 3 2 21 13 4 1 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 1 5 5 7 100 91 10 6 7 1 1 1 1 0 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; 1HNMR: 97 97 s 1H | 72 72 s 1H | 39 39 s 3H | 39 39 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1ccccc1-c1oc2ncnc(NCCCCCC(=O)OC)c2c1-c1ccc(OC)cc1 | ir: 8 6 7 7 6 6 6 4 5 5 10 7 8 9 5 7 7 14 9 9 7 9 5 4 5 16 3 2 2 2 2 2 2 2 3 4 4 2 3 4 2 4 13 22 3 9 5 1 2 2 1 4 8 13 7 3 3 11 5 3 1 6 3 8 5 1 1 2 3 9 10 8 3 3 4 2 5 3 4 2 1 1 3 3 2 1 1 3 7 1 3 2 1 2 2 2 5 4 3 7 7 5 2 1 9 1 2 2 1 6 3 4 3 1 4 3 3 7 7 8 1 4 2 5 6 5 2 5 2 2 1 9 7 7 15 8 5 2 14 2 5 9 6 33 66 6 15 100 41 12 10 1 6 4 3 1 2 6 8 2 1 2 1 2 3 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 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 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 1 1 1 0 1 1 1 1 1 1 1 2 1 1 2 1 2 3 4 2 1 3 6 3 13 27 33 7 5 6 5 4 1 2 1 1 1 1 1 2 1 1 1 0 1 2 2 4 5 17 43 9 3 4 4 1 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 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 83 83 s 1H | 80 79 t 1H J 48 | 78 77 dd 1H J 14 91 | 75 73 m 5H | 72 71 dd 1H J 110 163 | 70 69 m 2H | 57 56 dd 1H J 24 165 | 55 54 dd 1H J 24 110 | 38 38 s 2H | 37 36 s 2H | 35 34 td 2H J 47 63 | 23 23 t 2H J 85 | 17 16 tt 2H J 62 73 | 16 15 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCSc1ncc[nH]1 | ir: 1 1 0 0 1 1 1 1 2 1 1 1 1 0 0 1 1 0 0 1 2 3 2 6 3 2 2 1 1 2 1 1 2 2 1 0 10 8 12 3 6 22 3 3 1 1 1 1 8 3 1 1 1 0 1 1 1 0 1 2 4 1 1 1 1 0 1 2 2 2 4 8 12 4 2 2 3 1 1 1 1 1 2 4 4 3 1 1 1 2 4 3 1 4 5 2 12 11 2 2 4 3 3 9 11 11 4 3 0 3 4 3 2 3 4 7 6 2 2 2 4 13 6 2 0 1 1 1 1 4 7 3 1 3 3 3 3 5 4 6 16 13 13 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 0 3 6 6 1 3 7 3 7 8 41 12 12 6 6 100 47 7 8 9 4 6 31 34 45 9 8 5 2 3 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 89 89 d 1H J 42 | 75 75 d 1H J 22 | 74 74 dd 1H J 21 43 | 61 60 ddt 1H J 64 99 165 | 52 51 ddt 1H J 11 23 168 | 52 51 dq 1H J 21 101 | 38 37 ddd 2H J 11 19 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(CSc1cccc(OC(=O)Nc2cc(C)cs2)c1)OC | ir: 4 4 4 5 4 7 5 7 6 4 11 6 14 4 6 5 3 2 2 2 2 2 2 2 2 3 2 2 2 3 6 4 2 2 2 2 2 3 5 12 4 4 4 3 4 7 52 100 18 8 5 3 2 3 9 15 15 2 4 3 8 8 6 5 5 8 8 5 11 7 6 5 7 7 8 31 11 6 10 4 3 7 3 3 3 4 4 3 2 2 3 2 3 5 8 4 3 7 5 11 3 3 3 2 2 14 1 2 3 2 2 5 2 3 3 2 3 5 5 5 5 9 8 6 7 8 5 3 2 2 2 2 2 2 2 2 2 2 6 42 14 6 25 2 2 2 5 9 3 23 21 7 8 9 45 1 3 18 89 15 8 4 2 4 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 2 2 2 3 2 2 3 3 5 6 7 7 22 68 24 20 22 11 8 5 4 4 3 3 2 2 2 2 2 1 2 2 2 4 3 4 6 20 21 7 3 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 88 88 s 1H | 73 73 m 1H | 72 71 m 2H | 71 71 t 1H J 22 | 71 70 d 1H J 22 | 63 63 dd 1H J 9 15 | 45 45 tp 1H J 15 43 | 34 33 d 6H J 15 | 32 32 d 2H J 40 | 23 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2sccn2c1C(=O)NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1ccccc1-c1cccc(Cl)c1 | ir: 2 2 2 10 9 11 6 3 7 6 4 10 16 7 4 3 2 4 2 3 4 10 7 3 2 2 1 1 1 1 1 6 4 3 3 12 27 66 22 13 16 3 12 21 4 0 2 7 7 4 2 2 3 1 2 12 3 4 3 5 2 1 2 3 3 2 2 4 6 2 8 3 3 5 7 4 3 4 4 2 1 1 1 3 3 3 2 2 3 6 3 3 2 2 5 4 2 2 4 2 6 4 10 3 1 15 6 3 3 2 3 2 5 5 2 5 3 7 6 8 8 8 9 11 8 4 2 2 1 5 18 13 12 38 6 2 9 26 10 5 8 6 5 14 12 4 14 20 23 8 5 3 3 4 2 1 1 2 1 1 2 5 1 0 3 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 4 2 7 5 3 3 4 8 8 8 6 16 10 47 100 54 13 16 25 8 5 2 3 1 1 1 2 1 0 1 2 1 1 1 2 2 5 4 12 8 2 3 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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: 78 77 dd 1H J 15 76 | 77 76 dd 1H J 18 85 | 76 76 m 1H | 76 75 m 2H | 75 74 m 2H | 74 74 t 1H J 77 | 74 73 m 1H | 73 72 d 1H J 62 | 70 70 d 1H J 64 | 43 42 dtd 1H J 36 44 55 | 39 38 m 2H | 36 35 ddd 1H J 43 58 121 | 27 26 s 2H | 20 20 dt 1H J 35 128 | 19 19 dt 1H J 45 68 | 18 17 m 1H | 17 17 m 1H | 15 14 dddd 1H J 33 46 55 101 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)c1cccc(CN(C/C=C/C#CC(C)(C)C)C(C)C)c1 | ir: 5 2 6 6 3 11 7 6 11 8 6 3 3 6 11 8 3 5 9 39 29 5 4 2 2 1 4 4 2 2 8 22 21 6 6 4 5 6 3 0 4 5 5 4 38 16 34 37 21 17 10 12 8 8 7 5 3 5 13 6 3 3 24 14 12 5 9 16 41 84 23 19 17 18 78 92 50 70 33 15 9 7 5 11 76 51 37 25 13 21 28 100 29 15 31 11 6 10 11 15 14 6 5 7 3 9 32 5 7 7 2 17 6 5 6 5 16 11 10 27 19 37 22 43 18 30 36 15 11 38 32 39 29 48 14 21 18 7 11 12 19 53 7 4 4 2 2 1 1 1 1 3 41 20 22 40 24 7 8 5 2 3 7 2 2 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 2 1 1 2 4 9 7 8 3 3 3 5 7 7 10 26 16 22 27 98 69 48 88 32 12 32 37 19 41 17 20 7 2 4 3 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 73 72 m 3H | 71 71 dp 1H J 9 22 | 60 59 dt 1H J 40 150 | 58 57 dt 1H J 14 150 | 52 52 dq 1H J 8 18 | 51 51 dq 1H J 15 27 | 37 37 m 2H | 33 33 dd 2H J 13 40 | 30 29 hept 1H J 60 | 21 21 t 3H J 12 | 12 12 s 8H | 11 11 d 7H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(NC(N)=O)cc1 | ir: 2 2 1 2 1 1 1 2 1 3 5 4 3 2 5 14 17 5 8 3 2 2 1 1 1 2 3 1 1 1 2 3 2 2 2 3 3 7 17 66 6 19 5 3 2 4 5 11 12 5 9 9 4 8 13 10 4 12 11 4 4 2 1 1 2 1 3 6 5 4 2 0 2 2 8 15 6 7 1 1 1 1 1 1 1 1 1 5 2 2 1 1 2 3 4 4 3 12 4 4 2 2 2 7 12 5 4 2 1 1 1 1 1 2 1 2 2 2 1 2 3 2 0 2 2 5 4 5 1 3 2 1 2 1 1 2 2 1 1 3 1 1 5 23 5 1 1 6 6 11 22 23 11 46 2 18 24 4 12 19 8 5 4 9 2 3 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 4 6 12 15 63 26 23 4 7 2 0 2 2 2 1 1 1 1 0 1 1 18 4 3 3 2 5 14 53 14 6 5 7 6 100 11 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 83 83 s 1H | 76 75 m 2H | 74 73 m 3H | 69 69 m 1H | 69 68 m 1H | 62 62 q 1H J 13 | 59 58 s 2H | 53 53 dd 2H J 8 36 | 51 51 t 2H J 9 | 24 23 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c2ccncc2n1C1CCN(Cc2ccccc2)CC1 | ir: 3 3 4 2 2 3 7 9 18 20 17 7 2 1 1 2 2 1 1 3 2 1 2 1 1 1 1 1 5 3 8 3 1 1 7 19 9 8 10 20 21 18 3 8 2 15 3 2 2 2 2 1 1 1 1 2 1 1 1 2 1 6 3 1 1 1 3 4 5 2 1 4 4 7 14 3 2 1 2 2 12 6 2 3 2 2 3 5 6 5 1 1 1 2 11 1 3 4 3 1 2 3 3 6 3 3 3 2 2 2 8 8 45 3 3 2 4 2 2 2 1 3 5 5 1 2 2 2 3 1 1 4 3 3 3 9 5 6 4 2 2 2 4 14 4 1 1 2 1 1 3 8 5 5 2 2 1 0 8 41 2 100 7 2 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 6 9 6 27 14 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 2 3 2 12 27 4 7 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0; 1HNMR: 86 86 d 1H J 13 | 84 83 dd 1H J 14 45 | 77 76 d 1H J 44 | 73 72 m 5H | 47 47 p 1H J 57 | 36 35 s 2H | 29 28 ddd 2H J 49 77 123 | 26 25 m 2H | 23 22 dddd 2H J 49 57 77 123 | 20 19 dddd 2H J 48 55 75 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)C(C)CCC1CCC(C)C1(C)C | ir: 2 6 7 8 2 6 6 3 2 3 3 4 2 2 4 2 2 2 3 3 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 1 1 3 3 2 2 2 2 2 2 3 4 2 2 2 2 2 2 2 3 10 4 4 4 1 2 2 3 2 3 5 5 3 4 6 7 8 14 10 12 5 7 18 9 4 8 12 11 10 12 37 56 68 38 88 50 18 11 11 7 6 4 9 1 4 5 6 8 9 7 4 5 6 8 6 7 6 8 10 8 7 12 12 8 7 23 13 9 3 4 4 4 3 6 6 4 11 8 4 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 3 2 1 1 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 1 1 0 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 2 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 4 6 13 9 11 13 11 8 22 10 15 19 12 12 25 29 36 13 11 9 10 2 13 11 18 26 47 100 80 24 20 19 9 10 4 3 5 5 8 7 8 12 6 6 13 15 8 7 6 7 6 3 5 3 1 2 2 2 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 37 36 m 1H | 24 24 d 1H J 53 | 17 12 m 11H | 11 11 dd 3H J 13 67 | 10 9 m 6H | 9 9 t 3H J 16 | 9 8 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC[C@H]1CCN(c2ccsc2)C1 | ir: 0 0 0 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 5 5 2 1 1 1 0 0 1 1 2 2 5 4 9 1 3 2 4 2 1 1 1 2 7 3 4 2 1 0 1 1 1 0 0 0 1 1 2 1 0 1 1 1 2 4 5 12 10 2 1 2 3 2 1 1 1 0 0 2 5 3 1 1 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 2 1 0 1 2 0 0 1 0 0 15 18 0 1 1 0 0 0 0 0 1 3 0 0 0 0 0 1 0 0 1 2 11 4 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 1 1 1 1 0 0 1 1 1 1 0 1 1 1 1 2 1 1 2 4 21 13 2 1 2 11 100 1 0 2 1 0 0 0 1 0 0 0 1 0 0 1 0 1 1 1 1 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 dd 1H J 17 58 | 69 69 t 1H J 16 | 64 64 dd 1H J 17 58 | 38 37 m 1H | 37 36 m 1H | 36 35 m 1H | 35 33 m 3H | 33 32 ddd 1H J 54 72 123 | 22 21 m 1H | 20 19 m 1H | 17 16 ddt 1H J 52 67 120 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C=CC(C)(O)CC1 | ir: 4 3 4 3 1 2 6 1 2 3 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 2 1 1 1 1 1 1 1 1 14 6 2 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 2 1 2 1 1 4 6 5 1 1 2 1 2 2 1 1 2 2 8 28 6 3 3 2 1 1 1 1 1 1 1 1 3 2 4 3 2 2 5 3 4 1 1 1 1 2 2 3 3 8 7 1 4 1 1 1 1 1 1 1 1 1 2 2 3 3 1 1 2 2 2 1 1 5 3 4 3 2 1 1 1 2 4 14 16 2 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 1 1 1 1 2 3 2 1 1 2 2 2 2 1 1 1 2 2 6 9 15 7 7 10 1 1 2 1 0 5 100 39 3 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 59 58 dq 1H J 9 101 | 57 57 ddt 1H J 10 21 102 | 30 29 s 1H | 19 18 m 1H | 16 15 m 2H | 15 14 m 1H | 13 13 d 3H J 10 | 11 10 dd 6H J 10 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCSC(=O)OC(I)C(=O)OC(C)C | ir: 32 15 19 8 16 7 9 7 11 21 18 6 5 3 3 2 2 3 3 2 2 3 3 2 2 4 6 4 20 11 16 5 3 8 11 4 3 3 4 1 2 3 4 8 7 5 4 2 3 4 3 3 3 4 11 23 3 5 3 34 4 4 3 2 3 3 3 2 4 7 19 7 4 4 4 6 6 10 4 2 6 32 3 2 3 3 2 2 4 7 8 4 3 3 3 4 14 17 6 3 3 4 8 12 18 8 3 4 18 10 4 4 4 3 3 3 6 8 10 22 6 7 3 6 5 3 10 14 5 8 3 3 2 2 3 2 3 3 5 59 6 3 9 0 100 0 2 5 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 2 2 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 3 2 2 3 2 2 2 3 2 2 3 4 6 3 2 3 5 9 2 4 5 11 17 5 8 35 27 4 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2; 1HNMR: 64 64 s 1H | 51 50 hept 1H J 57 | 30 29 q 2H J 64 | 13 13 m 3H | 13 12 dd 6H J 58 114 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCC(C(=O)O)c1cc(Cl)c(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1 | ir: 2 1 2 2 2 3 3 3 8 8 4 5 14 6 4 5 12 7 11 21 71 100 20 4 6 9 8 4 5 4 2 1 1 2 1 4 3 3 6 2 11 2 4 1 2 4 1 3 3 1 2 3 4 1 7 40 22 7 3 1 6 2 1 3 5 7 30 9 3 7 12 2 2 3 11 7 13 8 40 29 5 4 4 10 4 17 9 4 3 3 7 3 3 2 4 4 7 2 9 8 7 2 2 1 2 2 1 1 4 4 3 4 59 4 3 3 7 6 1 3 2 4 2 6 5 14 13 5 2 4 1 3 1 4 4 2 5 3 1 2 2 3 4 58 8 2 2 5 13 11 4 2 4 2 1 2 1 1 1 1 5 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 2 4 7 6 4 6 6 28 41 14 11 10 4 3 1 3 6 49 50 26 0 2 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 77 76 m 3H | 76 75 m 2H | 74 74 m 1H | 40 40 d 2H J 46 | 36 35 m 2H | 35 34 dt 1H J 62 114 | 33 33 s 3H | 24 23 ddt 1H J 61 73 143 | 21 20 ddt 1H J 62 73 143 | 14 13 pt 1H J 46 63 | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(CC(C)C)c1ccc(OCC2CC2)c(Br)c1 | ir: 12 8 5 7 8 4 2 4 11 8 10 4 3 2 1 2 2 1 2 2 2 1 1 3 2 1 1 2 2 2 2 2 2 1 5 17 10 2 3 5 4 5 6 4 2 1 1 2 2 1 1 4 2 5 22 12 4 2 1 2 2 1 2 5 9 3 5 8 12 2 4 5 3 2 4 7 2 2 3 2 3 5 6 4 3 4 5 2 3 3 2 2 1 3 5 4 7 8 5 9 5 2 4 2 2 3 5 5 2 3 5 9 1 6 6 3 1 5 10 5 4 5 11 8 7 3 3 5 3 8 3 2 2 2 2 2 6 4 3 3 35 5 5 24 88 10 7 2 4 36 15 3 2 8 3 1 1 2 1 0 1 4 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 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 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 2 1 2 3 3 1 2 3 4 3 2 3 5 5 15 7 12 11 18 13 100 51 7 6 7 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 76 75 dd 1H J 6 22 | 72 72 m 1H | 69 69 d 1H J 83 | 42 41 p 2H J 64 | 40 40 d 2H J 46 | 37 36 m 1H | 20 19 m 1H | 18 16 m 2H | 14 13 pt 1H J 46 64 | 12 12 t 3H J 63 | 10 9 m 3H | 9 8 m 3H | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2cc(C(F)(F)F)ccc2F)cnc1C(=O)N1CCC(N2CCCC2)CC1 | ir: 4 3 4 3 22 3 2 4 6 9 3 4 8 6 3 2 2 2 4 3 3 3 3 5 25 4 1 4 3 2 5 5 15 7 7 18 32 15 48 20 7 40 33 7 5 3 5 2 5 1 3 3 2 2 8 63 9 13 18 5 6 3 4 7 5 10 14 10 29 8 18 18 8 3 6 8 2 1 3 6 4 23 18 12 12 7 12 22 27 17 11 5 6 25 10 5 0 5 100 88 60 17 6 10 6 16 13 16 5 12 10 16 53 94 95 27 26 44 27 14 7 10 6 37 9 8 28 48 38 19 10 9 5 3 13 7 4 5 12 11 13 26 3 2 2 18 27 9 21 64 12 3 5 5 24 3 3 3 2 1 2 2 2 1 2 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 2 3 3 4 3 6 7 7 10 5 4 6 7 7 11 23 31 23 88 75 2 7 10 3 1 3 3 2 2 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0; 1HNMR: 87 86 t 1H J 19 | 81 80 ddq 1H J 13 25 36 | 79 79 t 1H J 18 | 77 77 dddq 1H J 13 25 37 72 | 73 73 dd 1H J 71 102 | 37 37 ddd 2H J 53 81 121 | 36 35 ddd 2H J 53 81 121 | 27 26 m 4H | 26 25 p 1H J 56 | 25 24 s 3H | 19 18 ddt 2H J 54 80 119 | 18 17 p 4H J 21 | 16 15 ddt 2H J 55 80 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Sc1cc(Br)oc1C(=O)Nc1nnn[nH]1 | ir: 3 2 2 2 3 2 2 2 3 3 2 2 3 4 2 2 3 2 2 3 3 4 2 2 2 2 2 2 2 6 4 2 3 2 3 2 3 2 2 3 2 4 4 5 7 2 3 3 3 2 3 10 21 7 3 3 3 4 2 3 2 2 2 3 3 2 2 3 2 2 2 3 6 6 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 4 7 2 3 3 2 3 3 2 2 2 3 2 2 3 4 3 3 3 2 2 2 2 4 6 2 3 3 2 2 8 5 4 2 2 2 2 3 2 3 2 2 2 2 2 3 3 2 4 4 3 4 20 26 100 4 0 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 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 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 3 3 3 3 4 2 2 3 6 7 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 3 3 3 3 3 11 3 4 10 14 5 3 3 3 3 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 64 64 s 1H | 35 35 p 1H J 56 | 13 13 d 8H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)COC2(CC[C@H](C(=O)OCc3ccccc3)C2)OC1 | ir: 3 5 11 20 7 2 7 6 2 10 2 8 9 9 4 3 1 1 1 1 1 8 5 1 1 1 3 0 3 7 3 11 7 4 1 1 2 1 2 13 30 7 3 2 3 6 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 4 10 6 3 13 17 22 6 5 2 1 2 1 1 2 2 3 1 1 1 0 1 2 3 4 10 6 13 6 5 6 7 5 2 4 10 6 8 3 4 1 5 2 2 3 5 8 18 47 15 5 5 5 3 0 2 3 4 2 7 14 8 9 14 8 3 2 2 3 5 3 4 4 11 3 1 0 1 2 3 14 100 32 23 4 2 1 1 1 7 3 2 2 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 1 1 0 1 1 1 1 1 1 2 1 1 2 4 8 4 2 3 2 3 3 3 10 32 19 32 67 11 21 5 4 2 2 1 1 1 3 1 1 1 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 6H | 52 51 m 2H | 35 34 s 3H | 30 29 dddd 1H J 31 47 68 88 | 23 22 ddd 1H J 8 53 146 | 22 21 m 1H | 21 19 m 4H | 19 18 m 1H | 10 9 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCc1ccc(F)cc1O | ir: 4 6 4 3 6 4 2 3 2 3 2 4 2 3 1 3 11 4 3 3 3 3 6 5 2 1 2 2 3 1 1 2 3 2 3 5 2 1 1 2 2 0 1 2 2 2 2 3 2 3 2 4 26 47 20 18 5 1 6 5 3 1 3 4 2 0 6 15 5 1 2 2 2 1 2 2 1 2 6 8 28 99 100 51 16 10 11 8 2 3 3 3 2 1 2 2 2 4 4 2 1 1 2 1 1 1 2 1 1 1 2 1 1 3 4 5 19 11 7 3 1 2 3 6 4 2 6 6 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 12 5 2 2 2 3 26 7 0 23 21 3 2 3 2 2 1 3 7 3 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 5 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 3 2 2 2 2 2 1 2 2 2 2 3 3 2 3 3 3 2 4 3 8 8 8 23 78 26 4 3 2 3 7 18 62 21 7 4 5 1 0 3 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 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 72 72 ddt 1H J 9 46 70 | 69 68 ddd 1H J 22 70 103 | 65 64 dd 1H J 21 121 | 61 60 s 1H | 38 38 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Cc2cnn3c(Cl)cc(N4CCOCC4)nc23)cccc1C(F)(F)F | ir: 6 6 1 3 2 5 2 3 6 5 3 15 29 12 16 4 17 9 14 9 8 10 7 7 4 4 9 7 4 13 18 41 10 2 8 5 8 10 12 13 6 2 2 6 4 3 8 39 13 3 3 16 11 2 4 11 8 2 9 8 3 3 7 9 4 5 6 5 5 3 11 15 32 57 27 18 6 2 4 2 3 3 5 3 2 1 3 7 5 4 2 10 15 5 8 9 32 20 24 45 15 5 6 4 2 2 5 5 3 7 10 7 12 9 9 10 13 22 13 8 22 8 7 5 9 6 11 14 7 13 15 8 11 14 13 48 29 16 11 13 15 21 10 3 2 4 3 4 4 3 4 7 20 7 17 9 9 18 33 100 36 10 6 2 2 3 2 0 1 3 2 0 1 3 1 0 2 3 2 0 2 3 1 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 3 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 4 4 1 2 5 4 2 3 3 3 4 5 10 16 5 14 69 39 32 15 7 4 2 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 79 78 t 1H J 9 | 74 74 dp 1H J 14 108 | 73 73 dd 1H J 74 107 | 73 73 s 1H | 71 71 dq 1H J 10 75 | 39 39 t 2H J 9 | 38 38 m 4H | 36 36 m 4H | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCC(=O)c1c(Cl)nc(N)nc1NCC(C)(C)C | ir: 1 1 2 1 2 2 2 2 3 3 2 2 3 3 3 3 2 3 2 1 1 1 2 1 1 2 3 1 1 1 1 1 1 1 1 1 1 2 4 6 5 10 18 5 5 3 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 3 2 3 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 3 4 1 39 6 2 1 1 1 4 15 3 2 3 14 3 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 2 3 6 2 4 7 2 1 1 2 10 100 2 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 72 71 t 1H J 49 | 65 65 s 2H | 54 54 s 2H | 36 35 d 2H J 51 | 21 21 s 3H | 10 9 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O | ir: 12 7 4 7 9 5 1 5 8 4 2 5 8 11 3 6 8 5 4 7 7 7 3 6 7 4 4 8 8 5 4 8 18 6 13 10 7 3 3 8 7 6 6 10 17 26 25 14 8 4 5 6 8 16 25 13 6 1 5 8 4 2 5 8 5 5 31 48 13 5 7 8 4 2 6 8 13 10 44 24 18 8 8 7 5 4 22 60 6 4 7 6 3 4 7 6 3 21 14 37 11 4 9 6 7 9 9 5 3 15 37 21 0 5 10 5 1 5 10 14 3 6 8 5 2 7 8 4 3 10 25 6 3 6 7 4 4 11 7 3 3 7 6 4 6 9 18 100 32 11 10 6 11 13 11 5 4 7 6 2 4 9 9 10 5 9 5 2 4 8 4 1 5 8 4 1 5 8 4 2 5 7 4 2 5 7 4 2 5 7 3 2 6 6 3 3 6 6 3 3 6 6 3 3 6 6 2 3 6 6 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7 4 2 5 7 4 2 5 7 4 2 5 7 4 3 5 6 4 3 5 6 3 3 6 6 3 3 6 6 3 3 6 5 3 4 7 6 3 4 6 5 3 4 6 5 2 4 6 5 3 5 6 5 3 5 6 6 8 12 32 61 9 5 11 4 1 7 33 73 10 8 7 4 3 7 7 4 3 6 7 5 6 11 9 14 48 11 11 7 7 7 6 3 4 7 5 3 4 7 5 2 4 6 5 2 4 7 5 2 5 7 5 2 4 7 4 2 5 7 4 2 5 7 4 2 5 6 4 2 5 6 4 3 5 6 3 3 5 6 3 3 5 6 3 3 6 5 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; 1HNMR: 91 91 s 1H | 82 82 d 2H J 22 | 82 81 t 1H J 23 | 80 80 d 1H J 25 | 73 73 dd 1H J 25 89 | 71 71 d 1H J 89 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Nc2ccccc2N(C(=O)CCl)c2ncccc21 | ir: 2 1 2 2 2 1 3 3 3 2 3 7 10 3 3 3 3 2 2 2 6 6 7 5 1 2 2 2 3 3 3 4 4 5 2 2 3 11 27 21 19 10 16 23 24 6 4 2 1 2 2 3 2 2 1 0 1 2 1 0 2 3 4 3 2 2 1 0 2 4 2 2 2 2 2 4 3 2 1 4 4 2 1 5 4 4 5 2 1 2 1 3 2 1 6 13 4 1 0 1 3 2 2 15 13 3 2 2 2 1 0 1 2 1 1 2 2 2 4 5 2 1 0 2 3 2 1 3 13 7 1 2 2 1 11 23 15 28 5 2 3 1 2 2 3 2 2 24 83 14 2 3 2 4 1 2 73 100 5 1 2 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 3 7 7 24 23 9 3 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 3 2 2 3 12 25 9 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 99 s 1H | 86 86 dd 1H J 21 47 | 83 82 dd 1H J 21 83 | 76 76 dd 1H J 14 83 | 76 75 m 2H | 74 73 td 1H J 14 82 | 73 72 td 1H J 14 77 | 43 42 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1sc(-c2cnc(Nc3ccc4ncsc4c3)cc2NC(C)C)nc1C(=O)O | ir: 5 40 16 27 15 11 12 7 8 11 7 7 16 13 5 11 17 7 8 12 26 13 14 17 14 15 15 13 16 16 6 6 7 9 8 9 10 8 7 6 12 12 6 6 3 5 5 2 2 1 2 2 3 2 13 18 26 7 4 1 3 1 3 9 17 10 25 21 23 10 3 0 13 2 6 3 2 2 3 4 11 14 42 25 16 7 2 2 3 3 6 34 7 6 2 8 13 4 4 3 3 7 4 4 20 14 5 2 3 1 3 7 3 2 6 3 2 3 3 3 7 4 2 3 5 5 4 3 2 3 2 4 14 11 3 3 3 17 6 5 5 5 13 7 4 6 61 12 3 2 4 33 48 31 86 10 9 2 1 3 3 0 11 21 34 16 3 5 1 3 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 3 2 10 5 12 17 30 3 5 4 3 2 3 4 13 3 2 2 2 2 2 2 2 5 4 4 4 7 23 34 100 42 54 30 4 4 5 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 95 95 s 1H | 93 93 s 1H | 84 84 s 1H | 78 78 m 2H | 75 74 dd 1H J 22 75 | 62 62 s 1H | 57 56 d 1H J 75 | 39 38 dp 1H J 63 75 | 27 27 s 2H | 13 13 d 7H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCC(=O)OC | ir: 13 17 23 28 0 20 9 5 4 4 3 3 2 3 7 3 2 2 2 2 2 2 2 3 3 3 3 18 4 4 3 3 3 2 3 3 5 20 11 19 13 11 23 11 11 6 3 4 3 2 2 3 3 5 4 3 4 2 4 4 9 12 13 21 22 7 3 5 4 4 3 4 3 4 3 4 4 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 3 4 7 8 10 11 12 11 17 17 14 7 6 11 18 16 50 22 15 31 44 49 10 11 17 27 29 29 55 25 18 10 9 8 17 7 5 9 8 15 4 7 9 9 8 11 10 6 10 11 19 57 100 32 20 13 3 5 3 1 2 3 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 3 2 1 2 2 2 2 3 2 2 3 3 4 3 7 11 15 24 26 34 11 4 11 8 9 18 23 75 79 22 6 9 4 5 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 37 36 s 2H | 23 22 t 2H J 85 | 15 14 m 4H | 13 12 m 8H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(OC)c(-c2ccnn2-c2cccc(C)c2)cc1I | ir: 7 4 3 7 9 5 1 3 12 16 7 4 6 2 1 3 5 2 0 3 4 2 1 4 4 2 1 7 5 2 4 9 4 2 1 4 4 5 6 9 4 2 2 4 5 2 55 53 15 1 3 5 4 10 6 7 4 1 2 6 3 1 8 13 8 5 24 43 31 15 18 19 15 5 7 5 3 3 10 7 6 6 4 3 2 4 9 6 2 6 26 7 1 2 4 6 1 9 18 20 2 2 3 2 1 3 3 2 1 2 4 2 1 4 4 3 1 3 4 4 5 4 10 7 2 4 7 18 8 3 5 13 40 10 4 6 2 5 7 29 5 43 9 2 1 6 4 4 5 7 4 7 47 5 5 17 5 6 3 1 2 4 23 31 5 5 3 0 2 4 2 0 2 3 2 0 3 3 2 0 2 3 1 1 2 3 1 0 2 3 1 1 3 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 3 2 3 5 3 1 2 3 3 2 2 6 3 7 6 9 9 8 35 97 100 16 17 8 4 2 3 3 6 1 4 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 80 80 s 1H | 78 78 d 1H J 33 | 75 74 ddd 1H J 12 22 71 | 74 73 m 2H | 72 71 m 1H | 68 68 d 1H J 33 | 66 66 s 1H | 39 39 s 3H | 39 38 s 3H | 23 23 t 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1CC(c2ccco2)Oc2cc(Br)ccc21 | ir: 9 8 16 8 6 10 19 5 11 4 10 4 4 5 4 16 6 17 10 18 4 5 4 2 2 3 9 5 2 3 3 2 3 4 14 30 49 33 12 4 6 4 3 0 2 3 2 0 2 4 3 14 29 33 18 37 8 4 3 2 2 5 7 25 40 45 31 23 20 25 6 4 3 6 7 1 15 9 6 4 38 20 21 57 82 53 21 9 7 8 46 52 16 4 5 3 3 3 3 2 5 6 2 2 3 5 2 3 3 2 2 2 3 3 5 3 4 11 12 21 8 6 4 9 17 12 18 20 5 3 3 5 7 5 2 2 2 3 3 4 13 6 23 19 6 3 2 5 19 25 20 12 19 18 8 3 3 2 2 3 8 2 2 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 4 8 6 6 4 4 3 6 11 9 8 14 14 12 100 79 47 38 32 13 4 5 30 20 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 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; 1HNMR: 75 74 t 1H J 16 | 73 73 m 2H | 73 72 d 1H J 20 | 64 64 m 1H | 64 63 dd 1H J 16 50 | 55 54 dd 1H J 63 70 | 50 49 m 1H | 31 31 d 1H J 49 | 27 26 ddd 1H J 68 81 151 | 24 23 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(C)c2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1 | ir: 15 8 4 36 27 5 8 6 6 4 8 27 14 10 6 5 1 4 5 1 2 4 3 11 20 6 2 5 3 2 6 2 4 5 4 2 1 3 6 22 6 9 7 2 2 5 6 1 2 3 3 9 18 5 23 12 7 25 5 2 3 3 3 6 5 12 9 28 9 5 9 14 6 5 3 2 4 3 1 1 3 2 6 6 3 16 4 2 3 2 1 4 52 39 7 3 4 5 11 2 2 2 4 19 9 11 3 2 2 2 3 7 7 24 3 9 23 16 27 22 13 7 6 9 11 20 13 22 14 41 16 7 5 2 2 15 34 15 8 1 4 5 25 11 4 30 47 13 30 2 7 9 6 5 2 2 2 0 3 2 4 1 2 1 10 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 7 6 2 2 3 2 5 5 4 4 2 4 4 10 16 26 37 59 45 100 7 12 3 3 3 4 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 m 1H | 79 78 d 1H J 22 | 73 73 dd 1H J 6 16 | 72 71 d 2H J 17 | 55 55 m 2H | 39 39 s 3H | 25 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. |
C[C@@H]1CN(c2cnc(Br)cc2C=O)C[C@H](C)O1 | ir: 7 4 4 12 7 7 3 25 3 6 11 13 6 8 14 10 5 4 7 6 13 77 8 4 5 4 7 13 29 2 3 5 7 46 17 7 8 21 5 4 4 4 3 3 5 13 6 4 6 3 3 4 3 5 8 5 9 8 7 4 18 44 25 7 8 19 19 8 7 11 4 5 6 16 10 9 53 10 12 6 11 6 5 12 57 12 7 13 14 16 7 4 4 4 3 5 12 13 6 4 6 4 1 3 15 100 9 5 13 11 24 7 6 6 7 6 6 20 6 56 22 13 8 7 10 18 14 17 8 3 0 79 9 11 16 20 2 4 7 6 17 19 5 3 3 4 3 2 2 3 3 5 26 5 4 3 7 18 7 2 3 27 5 4 3 3 3 2 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 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 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 7 9 5 3 4 4 7 3 4 4 7 4 4 6 7 20 7 13 35 24 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 81 81 s 1H | 78 77 s 1H | 39 38 dddd 2H J 14 27 64 105 | 34 34 dd 2H J 14 117 | 32 32 dd 2H J 42 117 | 12 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NC[C@H]1CN(c2ccc(C3CCN(C(=O)O)CC3)c(F)c2)C(=O)O1 | ir: 3 5 12 7 9 4 9 6 13 8 5 8 6 2 2 1 3 7 9 5 2 5 2 17 37 10 14 5 8 4 8 8 10 14 17 6 2 2 1 2 1 1 2 2 3 1 1 1 1 1 0 1 1 3 5 5 3 2 1 1 0 0 2 2 2 4 8 7 8 2 6 2 2 6 14 9 5 6 33 6 1 1 5 4 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 3 2 6 17 2 4 7 9 1 4 4 2 4 5 7 8 4 16 11 5 2 11 8 5 3 2 7 4 2 0 3 3 2 1 1 1 1 1 4 8 13 55 32 18 6 7 98 33 17 7 8 3 1 1 1 1 1 1 5 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 2 2 2 2 1 1 2 2 2 4 5 10 5 5 18 7 3 1 1 1 1 1 4 7 100 9 3 1 1 0 0 0 2 2 3 13 16 5 8 9 9 6 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 dd 1H J 22 121 | 73 72 m 3H | 47 47 m 1H | 42 41 dd 1H J 16 129 | 38 37 m 3H | 36 35 m 3H | 34 33 ddd 1H J 42 69 134 | 31 30 m 1H | 22 21 ddt 2H J 54 82 126 | 20 20 s 2H | 20 19 ddt 2H J 54 82 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2ccccc2c1F | ir: 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 5 6 16 6 2 1 2 3 2 1 1 1 4 6 5 1 1 1 1 1 1 1 0 1 1 1 12 41 35 2 1 1 9 7 1 1 3 6 24 19 8 7 22 9 5 1 3 6 3 5 21 21 2 1 2 2 7 4 2 9 6 1 2 1 1 2 2 0 0 1 1 0 0 1 1 1 1 7 3 2 1 0 3 6 1 1 2 9 10 9 2 22 23 9 2 0 0 1 1 0 1 1 1 0 1 1 1 1 2 1 3 4 8 2 2 1 1 1 1 3 4 4 2 1 3 2 1 1 2 2 2 1 2 7 21 13 1 3 2 1 0 9 24 10 1 1 0 1 0 0 1 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 1 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 1 2 3 3 4 4 22 54 28 100 23 8 4 4 2 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 1H | 78 78 m 1H | 77 77 d 1H J 95 | 76 75 m 1H | 74 74 ddd 1H J 12 71 84 | 70 70 dd 1H J 48 94 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
S=C1CC(c2ccccc2)=Nc2ccccc2N1 | ir: 0 1 2 1 1 4 2 4 3 1 2 3 7 10 2 1 2 2 2 3 0 1 1 1 1 4 2 6 7 17 50 35 8 4 4 0 5 4 2 4 28 33 27 100 3 0 2 1 1 1 1 1 1 5 1 1 1 1 3 2 1 1 1 0 1 1 1 6 10 5 4 1 1 1 4 1 1 4 3 1 1 1 2 3 1 1 1 1 1 1 0 0 2 5 37 5 0 0 3 1 0 1 6 2 1 1 3 2 0 1 3 20 5 3 2 1 1 1 0 1 1 1 1 2 3 10 4 4 4 17 19 2 5 1 7 7 12 2 4 6 3 20 6 13 13 54 24 3 3 16 20 1 2 2 1 7 1 1 1 1 8 2 1 1 1 1 0 0 0 1 1 0 0 0 0 0 1 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 1 0 0 0 0 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 1 1 1 0 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 1 1 1 1 0 1 1 0 1 1 1 1 1 1 2 3 3 3 1 1 1 2 3 1 19 7 28 56 50 22 3 4 4 4 3 1 1 1 1 1 1 2 1 1 1 0 1 1 1 0 11 36 60 13 2 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 81 80 dd 1H J 14 74 | 77 77 m 2H | 75 74 m 6H | 73 72 ddd 1H J 14 73 84 | 40 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC12CCOCC1C(=O)c1cc(Br)ccc1O2 | ir: 1 2 2 2 4 11 2 1 2 2 5 3 3 2 3 3 1 2 2 4 1 2 2 1 1 2 3 8 6 2 2 6 1 2 2 1 2 5 8 9 10 34 3 2 4 2 2 0 1 2 2 0 13 8 46 13 3 1 2 4 2 1 2 4 8 1 4 1 8 5 2 7 3 15 6 1 2 3 5 3 3 3 4 2 1 1 2 4 3 5 12 11 6 3 1 4 3 2 7 2 3 4 4 2 3 4 9 2 2 22 5 2 3 14 5 4 6 9 18 10 7 2 2 3 38 4 3 4 29 4 4 5 55 5 1 2 9 4 2 2 1 2 2 2 2 6 61 2 4 1 2 100 11 14 5 2 2 1 1 2 5 2 1 2 2 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 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 2 2 1 1 1 2 1 1 3 5 2 2 4 4 2 3 3 5 2 7 10 9 5 21 7 22 37 39 6 3 2 2 2 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 d 1H J 25 | 77 76 dd 1H J 25 85 | 71 70 d 1H J 85 | 42 42 dd 1H J 50 114 | 40 39 dd 1H J 50 114 | 38 38 ddd 1H J 42 70 113 | 37 36 ddd 1H J 44 70 114 | 35 35 ddt 1H J 15 49 64 | 24 23 ddd 1H J 44 71 145 | 21 20 ddd 1H J 44 70 145 | 14 14 d 3H J 16 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OCCC(F)(F)F)cc2)c1CO | ir: 6 11 27 10 18 4 5 6 7 14 20 13 2 6 3 4 25 6 5 5 6 2 1 2 1 1 2 2 2 1 5 2 2 2 3 5 20 4 3 1 2 2 3 3 1 3 2 0 2 3 2 0 2 15 25 5 11 10 4 4 2 1 2 4 2 2 4 13 1 5 3 5 4 3 5 15 7 1 3 2 1 1 1 3 6 5 5 8 20 36 23 7 10 23 4 3 3 2 5 5 10 6 15 4 6 4 3 1 0 2 2 6 7 5 2 2 3 8 33 5 7 5 2 5 21 5 4 2 5 5 4 9 8 2 1 3 1 1 1 6 2 2 1 1 2 8 2 3 9 6 9 12 7 19 2 2 1 1 1 1 2 1 1 2 1 0 1 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 2 3 2 2 1 2 1 3 4 10 18 7 23 70 21 10 6 6 3 4 60 100 22 3 4 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 m 2H | 75 74 d 1H J 20 | 74 73 m 2H | 71 70 m 2H | 49 49 d 2H J 59 | 44 43 q 2H J 64 | 42 41 tq 2H J 23 83 | 39 38 t 1H J 59 | 25 24 qt 2H J 82 142 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1cc(CN2CCNCC2)[nH]c(=O)[nH]1 | ir: 3 1 1 1 2 2 1 2 3 2 1 3 3 1 1 2 2 1 5 8 4 2 2 2 2 2 2 5 2 2 5 3 4 1 1 2 2 1 1 2 3 3 4 2 4 1 3 7 5 6 8 9 25 37 100 54 20 10 5 12 6 7 5 2 6 4 21 12 5 3 3 2 3 0 2 2 1 0 3 3 5 4 4 3 3 6 9 3 1 2 4 3 5 2 28 10 3 2 2 3 4 4 4 3 2 3 2 3 4 29 25 4 1 6 14 29 40 8 3 3 9 5 4 3 2 2 3 2 5 6 8 2 2 3 3 2 1 2 2 2 1 2 6 14 5 2 2 1 1 2 1 1 2 2 2 1 1 2 2 10 71 67 2 0 27 20 6 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 2 1 4 4 2 1 2 2 2 1 2 3 6 6 3 5 4 5 16 2 2 1 2 2 2 1 3 4 3 3 13 9 12 6 49 36 18 8 5 16 37 19 7 4 1 1 2 2 1 2 2 2 1 1 3 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 58 57 t 1H J 13 | 35 35 d 2H J 14 | 28 27 m 10H | 26 26 p 1H J 31 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCn1cc(C(=O)O)c2ccncc21 | ir: 3 4 6 3 2 3 3 2 2 4 5 10 16 5 24 16 10 8 5 2 5 5 69 46 16 12 6 3 2 4 4 4 2 4 4 3 11 4 3 2 3 4 3 3 3 4 8 1 2 4 2 1 2 4 3 3 4 4 4 7 3 6 7 2 4 14 7 7 12 12 4 1 3 12 28 6 10 47 100 18 1 0 4 4 1 2 6 4 2 3 7 13 2 5 8 20 14 4 2 2 4 6 12 5 6 3 2 3 3 3 3 6 23 9 2 5 18 18 6 3 2 3 5 3 17 4 5 3 2 5 8 4 3 3 3 2 3 2 3 3 2 3 4 24 12 4 7 2 2 4 47 15 4 4 7 5 3 2 6 6 3 19 3 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 3 2 3 3 2 2 3 4 3 3 13 6 3 38 6 5 10 10 9 5 3 3 17 43 16 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 2 2 2; 1HNMR: 91 90 d 1H J 14 | 87 87 dd 1H J 14 43 | 80 79 d 1H J 42 | 77 77 d 1H J 10 | 42 42 td 2H J 8 38 | 37 36 t 2H J 38 | 35 35 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(O)CCCl | ir: 13 6 2 3 11 17 12 3 2 3 2 3 4 1 1 2 3 1 1 4 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 2 3 6 3 3 3 5 9 1 2 4 5 0 2 3 3 2 2 3 1 0 2 4 3 2 7 7 3 0 2 4 2 9 13 15 11 35 10 4 3 3 4 5 1 5 5 15 14 19 38 67 100 66 17 11 8 9 6 6 8 3 3 5 4 6 7 4 1 2 8 9 5 7 3 3 2 5 7 17 7 15 6 7 3 7 6 7 8 2 3 2 2 2 3 2 1 5 5 2 1 1 2 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 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 1 3 4 8 10 4 2 3 4 3 3 9 34 19 4 1 2 2 1 1 2 2 3 4 65 3 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 38 37 qddd 1H J 15 42 57 71 | 37 36 dt 1H J 31 112 | 36 35 dt 1H J 30 112 | 26 25 d 1H J 59 | 21 20 ddt 1H J 30 70 130 | 18 17 ddt 1H J 31 70 131 | 16 15 dqd 1H J 56 74 130 | 14 13 dqd 1H J 57 75 131 | 10 9 td 3H J 15 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(OCC(C)(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1 | ir: 1 2 5 4 4 7 3 5 4 2 2 3 5 21 37 7 2 1 1 1 1 3 1 1 1 3 1 1 0 1 1 1 4 6 2 1 0 1 1 1 1 1 1 0 1 1 2 3 2 1 1 2 3 18 36 18 29 6 6 0 2 2 3 1 5 3 4 3 3 6 14 4 9 2 1 2 3 2 1 1 1 1 1 0 1 1 1 2 5 2 1 1 1 1 1 2 2 1 1 1 1 1 0 1 1 1 0 1 1 2 0 2 3 6 5 25 22 4 17 7 6 11 6 3 2 5 9 5 6 2 5 5 5 7 1 2 1 1 0 1 2 0 6 58 3 7 2 1 2 6 27 14 13 3 3 2 5 6 1 1 1 0 2 4 1 1 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 2 1 1 1 1 2 4 1 1 1 2 3 4 5 23 18 23 100 25 24 4 2 1 3 1 2 1 1 0 1 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 m 2H | 72 72 d 1H J 22 | 71 71 d 1H J 72 | 71 70 dd 1H J 21 72 | 70 69 m 2H | 42 42 s 2H | 39 39 s 2H | 19 19 m 4H | 14 14 s 5H | 13 13 d 13H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)c2ccccc2)cc1 | ir: 2 4 5 4 3 3 4 4 5 3 2 2 1 1 1 1 1 1 1 1 1 2 2 4 5 5 2 3 4 5 11 10 12 19 24 16 4 17 9 3 4 12 5 0 3 6 4 1 2 4 2 2 2 3 7 1 17 2 2 2 3 3 2 2 1 1 1 2 4 4 2 3 3 3 4 1 3 4 5 3 1 1 1 1 1 1 1 1 1 1 3 3 2 1 2 2 2 2 3 7 2 2 1 1 9 3 3 3 2 2 2 1 1 1 1 1 1 2 4 2 5 1 1 2 2 2 4 10 5 4 2 2 1 1 1 4 3 1 2 1 2 7 20 4 5 22 15 12 8 15 10 3 5 8 2 1 1 1 1 2 3 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 4 5 6 6 6 32 11 6 3 1 2 1 2 2 1 1 1 1 1 1 2 31 8 3 3 3 1 2 14 80 100 13 3 2 2 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 97 97 s 1H | 75 75 s 4H | 73 72 m 6H | 58 58 d 1H J 79 | 46 45 tq 1H J 15 78 | 33 32 m 1H | 29 29 s 1H | 14 14 s 8H | 14 13 dd 3H J 14 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)n2cc(I)c3c(NCc4ccccc4)nc(Cl)nc32)cc1 | ir: 2 7 2 5 2 3 22 16 4 7 4 2 9 45 14 24 5 4 3 9 2 2 3 4 2 2 3 70 9 14 9 5 9 16 17 2 1 10 3 2 8 6 1 1 1 9 2 7 2 4 12 22 7 10 3 3 2 1 1 1 1 3 9 4 3 100 4 2 5 4 6 4 2 5 15 3 2 11 59 3 1 19 7 4 50 16 23 5 37 12 70 3 5 3 33 18 2 7 1 2 3 25 1 1 1 1 0 1 1 1 1 2 2 10 2 4 3 3 1 3 8 4 3 7 1 53 2 4 2 1 3 4 1 1 1 4 1 1 1 1 1 4 26 8 6 4 3 16 4 8 1 3 1 1 0 1 1 0 4 1 0 34 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 5 2 1 2 2 4 17 5 9 4 8 36 45 8 11 2 1 2 2 1 0 1 1 3 1 1 1 2 1 1 3 5 12 11 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 77 m 3H | 74 72 m 6H | 72 72 m 2H | 49 48 dt 2H J 9 54 | 24 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO[C@@H]1CN(c2ccc(C3(O)CCN(C)CC3)c(Cc3ccccc3)n2)C[C@H]1O | ir: 18 15 5 4 9 8 4 7 5 5 8 5 6 4 16 5 6 6 7 9 13 3 7 3 4 5 4 4 4 4 8 18 7 6 8 6 11 14 6 52 18 17 9 2 2 6 5 20 4 3 4 5 27 37 24 15 5 8 14 9 3 5 6 4 9 7 5 9 13 14 20 13 9 9 6 9 6 10 7 18 64 6 8 7 11 16 44 42 73 38 37 17 46 20 12 7 14 23 6 20 7 4 9 5 9 10 9 9 3 4 1 4 5 5 3 9 7 5 7 4 6 5 4 7 4 13 14 7 8 6 4 11 7 7 4 14 16 5 3 5 5 37 100 41 43 14 18 36 6 4 4 5 26 29 53 17 4 4 4 18 62 53 3 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 2 2 2 2 2 3 2 3 5 4 5 3 7 8 7 15 12 23 24 87 38 20 10 10 9 11 11 78 22 5 3 2 2 1 1 2 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; 1HNMR: 73 72 d 1H J 77 | 72 71 m 5H | 65 64 d 1H J 77 | 42 41 qdd 1H J 18 27 48 | 41 41 d 2H J 8 | 40 39 m 2H | 38 37 dd 1H J 28 134 | 37 37 dd 1H J 25 134 | 36 35 ddd 1H J 19 49 138 | 34 34 ddd 1H J 18 44 134 | 34 33 d 3H J 14 | 31 31 s 1H | 28 28 ddd 2H J 37 64 123 | 27 26 ddd 2H J 38 64 121 | 24 24 ddd 2H J 37 64 132 | 23 23 s 2H | 21 20 ddd 2H J 37 64 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(OC1=CCCCCC1)C(F)(F)F | ir: 9 5 3 9 4 5 4 5 19 7 11 13 5 5 6 5 5 4 4 4 3 4 4 14 3 4 6 13 4 3 3 3 3 3 3 2 3 3 3 2 3 3 4 3 3 3 3 3 15 7 6 7 8 4 3 3 3 3 3 3 4 7 7 3 3 6 6 3 6 3 12 100 6 4 3 3 3 3 3 3 3 3 3 4 3 60 8 3 3 7 3 3 3 3 3 3 0 81 8 3 4 3 1 5 4 3 2 3 4 4 7 4 8 8 3 5 14 5 4 4 4 5 3 3 4 3 2 3 3 3 2 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 5 13 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 4 6 4 3 3 4 4 3 4 3 4 9 5 10 7 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 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 50 49 tt 1H J 9 59 | 24 23 tq 2H J 10 81 | 19 19 dddt 2H J 11 69 82 93 | 17 15 m 2H | 16 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)C=Cc2cccc(OCC(=O)O)c2)c(=O)[nH]1 | ir: 1 1 1 1 1 2 1 2 1 1 2 1 2 3 2 2 2 3 1 4 6 21 5 4 3 2 2 2 3 3 2 1 1 1 2 1 1 1 1 1 1 2 3 1 1 3 3 2 5 11 100 8 3 0 2 2 1 1 1 2 2 2 2 2 2 2 3 3 2 3 2 2 1 1 1 1 2 2 3 4 4 3 7 3 1 2 2 3 1 1 1 2 2 2 2 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 2 2 1 2 2 2 4 2 1 1 1 1 2 1 1 2 3 3 4 2 4 5 1 1 1 2 7 3 2 2 3 2 2 2 5 1 1 8 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 2 1 1 1 2 1 1 2 3 3 2 9 8 5 2 2 1 2 2 2 12 19 4 2 1 1 1 1 1 1 1 1 1 2 3 5 10 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; 1HNMR: 81 81 d 1H J 77 | 77 77 dd 1H J 6 162 | 74 73 m 2H | 72 72 dd 1H J 19 25 | 71 71 m 1H | 70 69 dt 1H J 26 75 | 67 66 dq 1H J 15 77 | 47 46 s 2H | 24 23 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1nc(-c2cccnc2)c(-c2ccccc2)s1 | ir: 1 2 3 4 5 3 5 5 3 2 3 5 3 4 1 2 2 2 2 1 1 2 1 1 1 2 1 3 3 1 3 6 10 25 2 10 2 2 2 2 3 15 12 3 2 1 1 2 15 2 1 1 1 1 1 1 1 1 1 6 2 13 11 3 4 2 2 3 6 3 16 1 1 1 2 2 1 4 4 10 2 1 1 1 1 8 1 1 1 1 2 2 1 2 1 1 3 3 2 10 5 1 1 1 0 1 1 1 1 1 1 19 0 6 6 5 1 2 3 7 2 3 3 4 4 4 1 1 12 3 3 0 2 1 2 5 2 2 2 13 3 100 7 15 8 3 1 2 2 2 2 1 4 5 2 1 1 1 2 14 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 2 3 12 54 12 4 1 3 2 1 1 1 2 1 1 1 1 1 1 1 7 3 2 2 2 5 5 4 21 24 18 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 d 1H J 21 | 87 86 dd 1H J 17 48 | 82 81 dt 1H J 18 84 | 78 77 m 2H | 75 75 dd 1H J 49 85 | 75 74 m 1H | 75 74 s 1H | 74 74 m 1H | 66 66 q 1H J 42 | 31 30 d 3H J 42 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(=O)oc2cc(O)ccc12 | ir: 7 3 4 5 3 9 5 12 30 33 1 23 0 5 6 2 3 38 3 3 4 1 2 4 9 2 1 2 4 4 1 2 3 5 4 5 2 2 3 6 2 2 2 3 2 1 2 4 3 2 2 3 5 14 12 36 4 2 2 3 2 2 3 2 5 10 15 44 4 0 2 3 2 2 6 5 4 1 4 5 9 19 50 82 7 4 2 2 3 5 3 4 5 6 4 3 2 1 2 2 4 10 4 2 1 2 2 2 4 6 44 29 4 5 4 2 2 3 7 25 22 5 4 2 2 2 3 2 5 4 2 3 4 2 2 2 2 5 6 2 1 2 2 2 3 0 15 12 30 3 6 6 4 9 16 4 3 3 2 1 2 3 18 14 7 2 1 2 2 2 2 1 1 2 2 1 2 2 1 1 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 3 5 4 3 2 1 2 2 2 2 2 3 2 3 3 4 4 3 5 22 23 100 23 1 3 2 6 56 10 3 1 2 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 98 98 s 1H | 75 75 d 1H J 90 | 69 69 d 1H J 23 | 69 68 dd 1H J 23 89 | 68 68 s 1H | 44 43 q 2H J 71 | 13 13 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(CNS(=O)(=O)c2cccnc2)cc1 | ir: 2 2 5 21 1 2 1 1 1 1 3 1 5 11 4 2 2 2 3 6 2 1 1 0 0 1 3 1 1 5 9 4 8 35 8 4 3 13 2 3 7 9 8 6 8 4 8 8 6 8 18 17 13 8 8 14 9 10 9 9 27 8 9 7 7 5 27 85 42 8 15 12 6 2 3 2 3 6 5 2 4 3 1 2 4 11 100 18 1 0 2 3 13 4 2 2 4 21 15 15 10 13 9 40 23 27 11 6 8 5 6 4 8 17 4 2 2 1 5 3 5 20 8 5 3 2 9 3 4 6 12 3 9 6 3 2 1 2 14 16 2 2 1 1 1 1 2 1 2 5 5 3 9 23 4 4 4 11 10 4 1 1 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 1 1 2 2 1 5 5 6 7 35 15 13 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 3 11 58 10 2 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 m 1H | 87 87 ddd 1H J 14 21 37 | 82 82 dt 1H J 21 86 | 75 74 dd 1H J 40 85 | 74 73 m 2H | 73 72 dt 2H J 9 75 | 63 63 t 1H J 72 | 43 42 dt 2H J 8 73 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc2c(OS(=O)(=O)C(F)(F)F)ccc(C(=O)N3CC4CC4C3)c12 | ir: 17 11 15 8 10 32 10 14 12 15 35 33 2 8 7 4 6 11 6 5 5 5 5 9 3 7 6 3 5 4 6 3 40 15 5 4 10 22 37 19 8 5 5 3 40 100 78 9 24 20 3 6 12 4 18 28 21 4 5 1 6 9 6 9 4 5 5 5 3 13 42 31 16 6 3 2 2 1 2 3 7 12 6 10 21 70 88 13 7 7 4 8 6 16 11 6 6 11 15 17 4 1 1 2 2 1 1 5 3 3 4 3 2 3 5 12 48 12 13 15 7 5 8 3 4 1 1 2 3 4 51 49 24 12 8 7 3 2 4 1 3 18 17 32 85 50 5 10 9 6 21 15 6 4 3 4 3 4 3 3 1 1 12 10 2 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 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 2 1 1 1 3 2 1 2 3 1 1 3 8 11 2 25 29 50 99 56 23 7 6 7 4 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 82 82 dd 1H J 19 69 | 78 78 d 1H J 88 | 74 73 m 2H | 72 72 d 1H J 86 | 38 38 dt 2H J 11 108 | 36 35 dt 2H J 11 108 | 28 28 d 2H J 7 | 19 19 dddd 2H J 12 22 51 63 | 8 7 dt 1H J 51 73 | 5 5 dt 1H J 49 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOc1c(C=O)ccnc1-c1ccnc(C)c1 | ir: 9 14 1 7 11 5 2 9 11 7 3 6 7 9 5 5 14 4 9 12 46 62 6 9 9 25 9 6 12 27 7 6 12 9 4 8 7 4 7 34 18 2 3 8 13 12 4 6 12 44 4 11 4 2 4 8 4 2 6 24 25 25 8 9 32 6 11 45 13 15 17 32 25 26 49 14 14 18 12 6 5 6 8 6 3 3 28 7 5 3 6 17 3 3 8 10 6 7 6 6 2 3 6 6 4 26 7 7 0 29 9 7 2 6 7 6 3 7 10 6 6 9 29 14 31 13 42 37 100 90 9 4 2 5 6 3 3 29 5 4 4 6 6 2 43 13 54 13 6 7 5 5 24 14 5 4 4 5 5 3 13 8 26 7 4 6 4 2 3 5 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 3 4 4 2 3 5 4 2 3 6 5 4 7 5 4 2 6 7 5 3 6 9 10 5 7 13 8 10 19 30 52 7 9 10 9 4 5 5 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 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 5 3 2 3 5 3 2; 1HNMR: 86 85 d 1H J 48 | 85 85 d 1H J 50 | 78 78 d 1H J 49 | 76 76 dd 1H J 22 51 | 74 74 d 1H J 23 | 51 51 s 2H | 35 35 s 3H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(N=[N+]=[N-])ccc(O)c2n1 | ir: 1 5 8 7 15 7 8 4 0 6 13 11 6 44 33 9 10 7 12 5 5 5 6 5 7 18 19 10 12 11 6 3 6 8 6 3 4 6 7 3 3 5 4 3 4 5 4 3 5 24 70 18 5 5 20 11 15 14 7 1 4 6 4 1 6 17 13 4 8 10 8 3 6 7 4 10 17 29 13 9 7 8 4 7 8 9 7 68 90 9 8 5 34 27 6 5 7 23 18 6 7 7 3 4 6 4 2 4 9 4 2 6 9 9 12 11 7 4 1 4 6 5 4 5 6 4 4 9 11 5 8 13 17 3 2 5 6 3 2 5 5 3 3 6 54 100 6 4 5 10 5 6 5 5 8 9 6 3 3 5 4 2 5 7 14 4 4 6 3 1 3 6 3 1 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 5 4 2 2 7 9 8 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 5 3 3 4 4 2 3 4 4 2 3 5 4 2 3 5 5 4 3 5 4 3 4 5 4 5 7 6 6 3 5 6 20 65 28 12 5 5 4 4 75 83 52 10 3 0 5 6 2 1 4 5 2 2 4 5 2 2 4 5 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5; 1HNMR: 81 80 d 1H J 76 | 77 76 s 1H | 73 73 dq 1H J 8 76 | 71 71 d 1H J 92 | 71 70 d 1H J 94 | 27 26 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccc(CCNC(=O)C(F)(F)F)cc1 | ir: 2 3 3 6 3 2 1 4 1 2 4 3 2 2 3 8 5 3 5 4 3 4 6 5 15 15 5 3 2 2 2 5 12 8 11 18 22 50 39 8 5 5 4 4 4 4 4 1 2 2 2 2 4 10 20 9 8 2 3 4 6 3 3 3 3 6 3 4 3 11 5 2 2 2 1 1 4 5 3 6 46 0 3 3 1 1 2 3 2 2 2 2 4 4 63 5 5 4 63 33 5 4 1 2 2 4 1 2 4 6 10 10 7 12 2 3 5 2 4 6 5 11 7 5 4 7 2 3 3 12 22 11 8 3 3 3 2 2 1 3 2 4 7 8 22 29 100 44 50 53 10 4 4 5 4 4 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 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 2 2 2 3 4 3 2 3 1 2 2 2 3 3 7 10 18 35 41 14 7 4 2 3 2 2 2 2 2 2 2 2 4 5 4 5 2 3 3 4 11 46 75 49 19 9 4 2 2 1 1 2 3 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 71 71 m 2H | 71 70 dt 2H J 9 77 | 69 69 tq 1H J 19 38 | 35 34 m 2H | 29 28 m 3H | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1c(C#Cc2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC)cc21 | ir: 2 3 2 2 2 2 2 1 1 3 2 2 1 3 4 4 10 8 5 1 1 2 3 2 2 3 2 4 9 12 12 15 17 28 6 3 3 4 4 2 3 3 3 17 10 5 2 2 1 4 3 2 3 7 5 14 6 37 28 10 5 3 2 3 6 4 19 38 6 6 6 6 5 7 6 1 3 4 2 1 2 4 4 1 2 2 1 2 3 4 2 1 3 2 1 1 3 4 2 2 2 3 15 5 17 6 1 3 2 1 1 4 4 2 1 8 4 4 2 2 4 2 6 7 3 4 6 5 3 2 1 2 3 1 1 3 2 1 1 2 2 2 3 29 12 13 19 7 6 7 38 100 78 60 46 5 4 2 1 1 1 1 5 9 3 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 4 1 0 1 1 1 0 1 1 0 0 1 3 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 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 6 2 3 2 2 2 2 2 2 2 1 4 3 3 9 12 29 40 69 18 10 4 2 2 2 2 1 2 1 2 1 1 1 1 1 2 1 3 5 9 20 19 26 6 2 1 2 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 93 93 s 1H | 79 79 d 1H J 72 | 76 75 m 4H | 72 72 d 1H J 24 | 69 69 dd 1H J 22 71 | 41 40 q 2H J 44 | 38 38 s 3H | 22 21 s 3H | 14 13 t 3H J 43 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[N-]=[N+]=NCC(=O)CN1C(=O)c2ccccc2C1=O | ir: 6 6 7 8 8 6 8 7 8 7 7 8 6 7 7 6 7 7 7 6 6 6 6 6 6 6 6 6 6 7 7 6 6 7 7 14 20 39 14 14 7 5 6 7 7 7 6 6 6 6 9 8 7 6 6 6 6 6 6 6 6 6 9 7 6 6 6 6 6 6 7 6 7 6 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 6 6 7 6 6 6 6 6 6 6 6 7 6 8 9 14 14 11 11 9 11 8 9 12 7 7 6 5 7 48 10 9 9 7 8 27 7 7 7 12 8 7 6 6 7 6 5 5 8 9 0 100 1 9 9 7 11 6 7 6 5 6 7 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 6 6 6 6 7 6 6 7 9 8 10 13 12 6 6 7 7 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6; 1HNMR: 79 78 dd 2H J 31 50 | 77 77 dd 2H J 32 51 | 48 48 s 2H | 36 36 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cccc(Oc2ncc(F)cc2C(=O)N[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)CC2)c1 | ir: 9 7 6 5 4 8 4 3 4 6 5 4 5 1 1 3 3 1 1 1 1 2 1 2 8 9 14 29 39 18 10 11 11 12 6 17 4 8 5 4 7 9 10 6 15 16 100 47 22 13 5 5 6 8 12 2 4 1 5 2 1 6 3 3 4 2 8 6 7 12 3 1 2 1 2 2 1 4 5 2 3 8 2 2 1 2 4 7 2 1 2 2 2 5 5 3 2 4 6 6 1 1 2 4 1 2 3 7 7 12 12 4 4 8 9 5 4 6 6 8 5 8 9 6 5 4 7 5 2 5 7 8 28 9 0 2 3 1 5 5 44 9 4 12 29 51 41 92 29 23 8 34 11 9 15 70 4 7 3 2 10 6 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 2 1 2 4 1 1 4 3 7 4 4 24 17 11 11 39 38 9 4 4 3 4 5 2 1 3 2 2 2 2 1 2 2 2 6 5 7 5 11 82 77 36 25 8 2 2 1 2 1 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 84 83 dd 1H J 18 121 | 81 80 dd 1H J 17 140 | 74 73 dd 1H J 71 77 | 72 71 ddd 1H J 12 22 71 | 71 70 m 2H | 70 69 ddd 1H J 11 22 77 | 46 45 d 1H J 81 | 36 35 dtt 1H J 36 63 88 | 35 34 dtt 1H J 36 62 80 | 25 25 s 2H | 20 18 m 5H | 17 15 m 5H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1cc(OC)c2ccccc2c1O | ir: 4 6 8 11 2 3 4 3 1 1 1 1 1 1 1 1 1 2 2 5 4 1 2 3 10 5 8 6 4 3 3 3 1 4 2 3 4 3 6 2 2 2 2 11 12 3 2 1 2 2 1 1 2 2 1 2 5 2 1 2 1 2 2 2 2 1 3 6 8 2 3 8 11 13 4 7 3 10 12 0 4 9 2 1 21 33 8 2 2 1 3 13 13 4 5 3 1 1 1 1 2 1 1 1 2 4 3 1 2 1 1 1 1 1 1 1 2 2 2 2 2 1 2 1 2 3 9 5 1 1 12 12 6 7 5 4 11 10 9 2 1 1 1 2 1 5 5 1 2 3 2 8 3 1 1 1 1 1 2 2 1 5 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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 3 7 4 2 5 5 7 25 43 20 4 3 4 1 3 5 100 59 8 2 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 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: 82 81 m 1H | 80 80 m 1H | 76 76 s 1H | 75 73 m 2H | 67 67 q 1H J 7 | 59 58 ddt 1H J 78 101 169 | 51 50 m 1H | 50 49 m 1H | 39 38 s 3H | 33 33 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@@H]1CC[C@@H](CCN2CCN(c3nccc4c3OCC4)CC2)CC1)C1CCCOC1 | ir: 16 5 9 4 2 3 4 2 6 4 4 3 4 3 19 36 15 5 5 2 2 4 3 1 1 3 4 4 4 4 4 3 4 14 9 2 9 30 19 95 15 12 19 8 16 7 7 3 9 5 4 1 5 10 4 3 3 5 3 4 2 4 4 3 3 4 5 2 4 22 3 2 5 7 11 14 16 3 5 15 25 5 3 16 30 8 5 4 17 6 3 3 10 22 5 8 6 5 5 4 5 11 8 7 19 27 6 8 6 15 4 20 9 16 6 5 5 10 8 5 6 4 9 7 21 22 8 10 7 5 5 5 7 4 4 4 3 2 3 4 5 5 3 9 19 70 40 100 16 20 4 7 23 6 3 4 5 9 14 10 3 0 1 3 2 0 1 3 2 1 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 2 3 2 1 3 4 4 4 7 4 7 3 6 7 9 12 21 13 7 26 4 6 3 1 2 2 2 1 2 2 2 1 2 3 2 2 4 3 3 3 4 6 25 28 38 12 6 4 5 3 3 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 80 79 d 1H J 49 | 70 69 dt 1H J 8 50 | 59 59 d 1H J 90 | 45 45 t 2H J 41 | 39 38 dd 1H J 46 119 | 36 35 m 7H | 35 34 dtt 1H J 33 62 93 | 31 30 td 2H J 9 41 | 29 28 m 4H | 27 26 m 1H | 26 26 m 1H | 26 25 dt 1H J 83 125 | 20 19 m 1H | 18 17 tddd 3H J 36 59 68 152 | 17 15 m 9H | 14 13 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1N1CCc2c(Cl)nc3c(OCC(F)(F)F)cccc3c21 | ir: 2 8 5 3 1 3 6 2 2 7 8 2 4 3 4 2 1 4 3 3 1 3 4 7 3 3 4 2 2 3 3 2 3 10 3 2 3 5 4 3 3 5 29 18 6 100 14 2 3 5 4 0 3 5 4 3 3 4 2 1 3 6 2 1 3 4 7 1 6 8 5 11 4 5 75 7 4 5 15 5 4 5 4 3 6 4 2 2 4 11 8 7 9 4 6 3 5 3 2 4 6 9 10 5 5 11 7 8 23 4 1 3 25 3 2 4 4 4 2 4 4 7 2 6 6 3 4 9 5 4 4 14 4 3 1 4 5 4 35 3 3 2 2 12 6 3 15 20 64 5 3 3 3 31 2 4 3 1 2 6 11 4 2 4 5 3 2 3 2 1 2 3 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 3 3 4 4 3 2 3 6 4 0 13 10 9 38 32 8 5 5 3 4 3 2 3 3 2 2 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 78 78 dd 1H J 12 91 | 74 73 m 1H | 72 71 m 2H | 71 71 dd 1H J 12 89 | 71 70 m 1H | 69 69 dd 1H J 19 67 | 48 47 q 2H J 130 | 43 42 t 2H J 49 | 33 32 dt 1H J 48 167 | 32 31 dt 1H J 48 168 | 22 22 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(NC(=O)Nc2cn(C)c(C(=O)O)n2)cc1F | ir: 1 2 8 3 3 7 17 6 5 5 3 4 3 5 13 17 25 10 10 7 2 4 4 3 8 4 6 6 3 4 2 2 2 2 4 2 2 4 3 2 10 8 35 100 12 3 3 4 4 5 9 10 5 8 7 10 3 0 3 10 5 3 5 3 4 4 3 11 7 15 4 6 5 3 3 5 4 6 5 3 5 32 18 4 2 2 2 2 2 5 4 3 3 5 4 7 11 11 7 3 1 2 3 6 4 4 6 2 2 2 2 2 2 6 14 6 4 2 1 2 2 2 1 2 2 3 2 2 4 2 4 5 5 2 2 2 2 9 2 2 2 3 4 2 3 2 2 2 2 13 39 59 44 14 12 13 3 2 2 2 7 3 29 8 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 2 2 3 3 4 11 29 14 6 9 4 3 4 1 10 88 5 3 3 2 2 2 2 3 3 2 3 3 11 16 37 40 10 7 3 3 4 2 2 2 1 2 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 98 s 1H | 89 88 s 1H | 76 76 s 1H | 75 74 dd 1H J 21 89 | 72 71 m 2H | 38 38 s 3H | 23 23 dd 3H J 11 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(O)c1sc2ccccc2c1Br | ir: 3 8 3 6 10 6 6 2 3 4 3 6 2 5 4 3 2 3 2 2 1 2 6 2 1 2 2 2 3 5 6 4 3 6 4 3 2 1 2 5 3 0 45 2 1 4 2 1 1 3 3 1 2 3 2 2 2 2 1 2 4 2 5 7 5 4 3 1 3 22 4 2 4 5 4 4 3 3 2 2 3 5 4 3 13 21 22 100 48 6 10 5 7 8 7 24 6 5 2 3 2 2 1 2 2 3 7 3 1 1 1 1 1 1 1 2 2 2 3 4 2 2 2 5 6 2 1 1 3 1 1 1 1 1 2 9 4 3 3 16 11 20 6 7 31 6 4 2 3 9 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 2 1 2 1 2 1 2 2 2 2 3 2 5 6 4 6 2 43 28 3 2 2 3 2 3 25 9 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 m 1H | 79 78 m 1H | 75 74 m 2H | 54 53 d 1H J 53 | 39 39 d 1H J 51 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCON=C(CN)c1ncc(C(F)(F)F)cc1Cl | ir: 3 4 3 2 3 1 6 3 24 11 4 3 2 2 2 2 3 2 2 2 2 2 3 6 5 4 3 2 3 4 6 7 9 2 4 5 5 15 33 28 24 16 3 3 3 3 6 14 25 8 14 7 8 9 6 23 16 5 6 2 2 7 18 5 4 8 20 14 22 15 20 86 91 100 12 20 22 4 4 7 11 10 16 10 6 6 1 1 2 2 1 2 1 1 2 12 4 9 8 12 11 7 2 1 3 2 0 1 4 3 0 2 5 7 10 5 4 2 4 14 20 44 13 2 25 17 16 8 10 12 21 67 50 11 21 50 7 5 6 3 3 3 5 11 8 4 2 1 1 1 1 1 2 6 8 2 1 0 1 3 4 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 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 2 1 1 2 2 1 1 1 1 1 1 2 2 2 3 2 3 6 8 4 1 1 2 2 2 2 2 10 10 14 29 92 57 27 13 9 7 13 17 44 26 7 5 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 86 p 1H J 13 | 82 81 dq 1H J 11 20 | 46 45 t 2H J 67 | 42 41 q 2H J 64 | 19 18 t 2H J 67 | 13 13 t 3H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1C(=N)/C(=C/c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(OC)c2)NC1=O | ir: 4 4 6 7 11 4 5 5 3 2 1 2 3 5 4 2 3 4 4 6 2 8 5 6 15 12 5 3 3 5 6 9 7 17 33 16 24 19 78 19 43 67 58 36 28 7 12 7 9 7 3 5 5 3 10 21 21 16 7 6 3 1 7 3 8 6 12 11 27 24 9 28 11 11 4 4 3 10 6 3 4 13 46 11 5 7 6 8 9 8 11 9 18 5 9 9 5 6 22 41 38 7 5 6 7 11 8 7 10 7 5 5 7 6 2 4 8 9 8 22 17 18 79 23 6 6 28 13 2 3 5 2 2 3 7 16 15 5 3 2 3 3 5 4 62 6 3 5 9 38 13 7 58 59 29 5 7 27 28 7 36 57 18 4 4 23 28 7 3 1 1 2 1 1 1 2 1 1 2 2 1 1 7 4 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 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 4 2 2 2 1 2 2 3 2 4 2 3 3 5 10 17 19 28 76 58 8 3 4 4 2 3 3 3 2 4 4 1 0 14 56 100 10 1 0 4 5 17 60 37 34 12 8 3 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 94 s 1H | 84 84 s 1H | 79 79 dq 1H J 9 19 | 76 76 dd 1H J 22 73 | 71 71 m 3H | 71 70 m 2H | 39 38 t 2H J 75 | 38 38 s 3H | 13 12 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NS(=O)(=O)c1ccc2c(c1)C(=Cc1c[nH]c3ncccc13)C(=O)N2 | ir: 3 1 1 7 2 1 0 1 2 2 3 3 1 6 5 3 2 0 1 2 1 1 1 1 1 1 7 7 1 2 0 1 1 1 0 1 1 1 7 7 7 13 11 1 1 1 0 0 0 0 1 0 0 2 3 3 0 0 0 0 0 1 6 4 1 0 1 1 1 1 1 0 1 1 1 1 1 2 1 4 16 14 10 3 3 9 13 16 4 10 3 2 1 1 1 1 1 1 6 3 2 1 2 1 1 2 0 1 0 0 1 1 1 1 1 4 11 10 11 5 6 3 4 2 1 2 2 2 0 0 2 2 1 0 1 0 3 2 3 4 0 1 2 2 1 1 1 0 0 2 2 2 7 1 2 3 1 2 6 11 1 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 2 3 4 2 1 1 1 2 2 1 1 0 0 1 0 0 1 1 2 8 18 12 5 4 4 100 47 12 3 3 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 98 d 1H J 71 | 87 86 dd 1H J 20 38 | 85 85 dd 1H J 21 76 | 85 85 d 1H J 23 | 81 81 s 1H | 79 79 m 2H | 75 74 d 1H J 75 | 74 73 dd 1H J 39 76 | 65 64 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)C(=O)O)cc1 | ir: 0 1 2 2 5 5 4 2 3 4 3 6 12 13 7 4 6 4 7 5 50 32 25 11 9 14 11 3 1 3 3 4 14 18 7 1 3 3 6 1 6 20 16 18 19 8 8 7 4 3 3 4 5 4 6 5 31 5 9 5 3 2 1 1 1 2 1 0 4 5 2 5 3 3 3 3 7 38 59 15 11 3 5 3 3 4 4 2 3 3 4 4 2 2 18 4 7 2 2 2 5 6 8 2 19 7 6 3 3 3 5 3 8 3 4 3 2 3 1 8 8 16 19 2 4 3 12 3 3 2 2 4 2 2 1 3 3 14 3 3 3 2 7 38 16 11 23 9 16 9 24 22 21 32 6 14 5 3 2 1 4 0 3 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 1 1 2 2 2 3 2 2 1 2 3 3 9 9 2 12 53 24 9 2 1 5 3 2 1 5 58 5 2 1 1 1 1 1 2 2 4 8 6 23 100 16 13 4 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 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; 1HNMR: 83 83 s 1H | 80 79 s 1H | 76 75 m 2H | 74 74 m 2H | 73 73 ddd 1H J 11 70 79 | 72 72 m 4H | 43 42 dt 1H J 73 83 | 35 34 m 2H | 23 23 d 3H J 7 | 17 15 m 2H | 15 14 ddd 1H J 73 80 135 | 9 9 d 3H J 65 | 9 8 d 3H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(OC(=O)Oc1ccccc1F)OC(=O)C(C)C | ir: 28 15 5 2 2 2 4 7 4 11 24 18 38 3 14 6 1 2 2 1 1 0 3 1 1 1 1 2 7 3 2 2 1 1 1 2 1 2 1 9 3 18 44 35 8 0 1 1 0 0 1 1 1 1 3 6 1 1 1 1 1 1 1 1 1 2 1 5 2 7 6 7 3 5 3 11 38 8 9 32 4 2 9 11 6 2 1 1 1 1 1 1 2 2 11 5 26 4 3 5 2 7 2 2 2 2 9 8 6 6 23 4 8 14 8 3 7 7 13 14 8 8 11 16 7 4 4 4 2 7 16 6 2 2 3 4 2 90 12 10 2 53 7 18 98 10 41 35 39 26 4 4 2 0 1 1 1 0 1 1 2 1 1 1 1 0 0 1 0 1 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 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 1 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 1 0 1 2 5 2 2 1 2 1 2 2 2 8 5 7 10 16 27 11 13 93 100 15 2 2 2 1 1 1 1 1 1 1 1 0 1 1 1 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 0 0 0 0 0 0 0; 1HNMR: 73 72 m 3H | 72 70 m 2H | 26 25 hept 1H J 71 | 16 16 d 3H J 51 | 12 12 dd 6H J 37 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1Cc2cc(-c3n[nH]c4cc(-c5c(F)c(OC)cc(OC)c5F)ncc34)ccc2C1=O | ir: 9 2 9 6 4 16 3 4 2 3 5 8 8 10 5 4 5 11 10 4 6 6 5 8 3 4 8 9 13 32 10 10 9 5 6 15 34 32 17 36 13 22 14 3 5 4 4 3 3 5 4 1 3 5 6 9 9 7 7 7 4 6 28 14 8 9 13 33 41 21 17 4 11 9 3 1 2 4 1 0 5 7 14 8 6 14 2 4 9 5 3 3 7 9 8 19 45 5 2 6 10 24 11 13 18 7 5 5 5 11 19 7 4 5 6 2 7 9 16 21 77 43 6 6 18 28 23 19 26 6 1 6 10 25 11 12 39 36 7 23 6 3 2 2 3 23 3 4 9 20 4 16 21 9 33 8 19 2 3 5 7 8 9 100 24 1 2 4 3 1 2 3 2 0 2 4 2 1 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 1 3 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 3 1 2 3 2 2 2 4 2 2 3 3 9 5 12 27 20 74 25 18 8 4 4 5 2 1 4 3 4 2 3 3 2 1 2 2 3 1 3 4 5 3 8 40 63 13 8 5 3 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3; 1HNMR: 90 89 s 1H | 81 80 d 1H J 90 | 79 78 t 1H J 20 | 78 77 m 2H | 67 66 t 1H J 44 | 44 44 d 2H J 9 | 39 39 s 5H | 36 35 q 2H J 73 | 13 12 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c2c(c(-c3cccc(Cl)c3)cc1=O)CNCC2 | ir: 12 15 18 17 18 16 14 15 16 14 14 12 11 13 14 12 12 13 14 14 12 13 13 12 12 13 14 15 13 14 13 13 13 14 14 46 39 13 17 38 41 18 13 13 13 13 32 38 45 22 15 13 13 15 16 17 19 18 42 24 19 23 14 16 16 19 64 26 24 22 19 14 20 18 12 12 14 16 12 12 13 14 14 12 14 15 15 14 13 13 12 13 15 15 13 13 15 13 13 13 14 13 12 12 14 14 12 14 19 29 66 70 17 16 17 17 20 19 15 14 15 20 16 18 21 17 18 27 26 15 13 15 14 16 13 13 14 13 17 41 63 19 26 20 19 24 13 13 13 13 25 19 15 12 15 14 14 12 21 32 14 16 13 0 100 8 12 14 12 11 12 14 12 11 12 14 12 11 12 13 12 11 12 13 12 11 12 13 12 11 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 12 12 12 13 12 11 12 13 12 11 12 13 12 11 12 13 12 11 12 13 12 11 12 13 12 11 12 13 12 11 12 13 12 12 12 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 14 14 13 13 15 15 14 14 14 14 12 14 14 14 20 19 21 22 36 41 39 19 18 13 14 13 13 13 12 12 14 14 14 13 14 15 14 30 37 29 15 13 12 13 13 12 12 13 12 12 12 13 13 12 12 13 12 12 12 13 12 12 12 13 12 12 12 13 12 12 12 13 12 12 12 13 12 12 12 13 12 12 12 13 12 12 12 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 12 12 12 13 12 12 12 13 12 12 12 13 12 12 12 13; 1HNMR: 76 76 m 2H | 75 75 t 1H J 81 | 74 74 ddd 1H J 13 22 81 | 68 68 s 1H | 37 36 dt 2H J 10 46 | 35 35 s 2H | 32 31 p 1H J 47 | 30 30 m 2H | 28 27 ddt 2H J 11 35 54 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)CC1 | ir: 2 2 1 1 1 2 1 1 1 2 1 4 3 4 11 3 2 2 1 8 17 100 60 4 1 2 4 2 0 3 5 5 6 2 1 1 1 3 2 1 3 8 2 2 2 2 2 4 7 12 6 2 1 2 2 3 25 1 3 1 2 3 3 2 3 4 4 5 6 7 2 1 1 2 3 6 8 23 3 1 14 6 1 1 6 28 27 4 4 2 6 3 2 1 0 2 2 5 6 7 3 2 1 20 1 1 1 2 2 10 1 1 2 1 0 1 3 1 19 2 0 1 2 6 3 12 10 2 15 2 0 1 2 1 0 1 2 10 1 35 9 2 1 1 1 7 2 3 11 8 3 25 4 3 9 3 2 1 3 3 8 0 1 1 5 4 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 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 2 5 4 16 46 13 6 8 6 3 3 2 3 13 22 2 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 89 88 s 1H | 81 80 d 1H J 121 | 74 73 m 2H | 71 70 m 2H | 34 34 m 5H | 33 32 m 2H | 30 30 ddd 2H J 41 52 113 | 29 29 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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