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C#Cc1ccc(Oc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 | ir: 23 16 4 4 9 5 7 4 3 4 3 2 2 2 2 6 5 2 3 3 2 2 2 3 4 3 2 3 2 2 11 23 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 6 22 0 3 5 2 1 3 8 6 2 3 9 23 7 4 3 3 5 7 10 7 4 5 2 2 2 2 2 2 2 3 4 3 2 2 2 1 2 2 2 2 2 2 3 2 5 2 2 2 2 2 2 2 3 7 2 9 3 8 9 4 3 6 3 2 4 3 3 4 4 8 7 4 4 4 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 100 19 2 4 2 3 4 4 6 2 2 2 2 4 2 2 3 2 2 2 2 1 2 2 2 1 2 2 2 2 7 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 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 3 5 5 6 14 66 13 6 5 4 3 3 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 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 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 84 83 t 1H J 22 | 75 75 m 2H | 75 75 d 2H J 22 | 70 70 m 2H | 39 39 s 5H | 31 31 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C=CC=C2SC(C34CCCN3CCC4)C=C21 | ir: 8 3 5 4 2 2 0 2 3 5 2 3 3 3 6 6 4 2 2 4 6 4 2 2 2 0 2 1 2 1 0 1 1 0 0 1 0 1 2 2 1 2 2 5 1 6 9 33 20 0 2 8 3 1 1 3 3 0 2 5 1 1 9 7 11 22 32 8 7 5 11 19 15 30 12 16 13 9 84 8 5 4 1 1 2 2 0 1 1 1 2 4 3 12 5 2 3 1 3 2 2 6 3 9 2 8 55 11 4 9 12 3 2 2 7 10 2 19 0 4 3 3 4 5 7 13 6 8 9 11 5 2 1 1 3 1 4 8 15 4 5 7 0 2 1 1 1 1 0 1 2 23 11 3 2 2 11 1 1 9 3 1 0 1 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 2 1 1 2 3 6 8 5 3 6 4 3 5 9 19 9 23 32 16 100 54 19 8 3 3 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 dp 1H J 11 75 | 72 71 dd 1H J 13 71 | 65 65 t 1H J 73 | 62 62 d 1H J 46 | 38 38 d 1H J 44 | 35 35 d 3H J 11 | 30 29 ddd 2H J 44 63 120 | 28 27 ddd 2H J 44 62 120 | 18 17 m 4H | 17 16 m 2H | 16 15 ddd 2H J 40 58 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C(=O)C(CCCCCCBr)C(=O)C(C)(C)C | ir: 4 6 6 5 6 5 5 7 6 5 6 4 7 8 16 10 6 5 5 17 28 14 8 4 5 4 9 8 43 71 11 7 7 16 38 41 29 12 8 21 28 15 18 9 27 9 7 5 3 5 6 1 4 6 3 6 13 8 10 15 29 40 100 38 12 12 7 9 6 11 6 5 8 7 3 3 5 5 3 5 9 9 12 7 7 36 23 13 24 5 6 6 10 5 8 18 7 13 3 11 12 9 19 20 23 47 35 19 12 49 21 13 8 20 30 16 5 23 50 55 38 45 15 31 70 56 33 27 28 65 58 42 28 47 24 15 9 12 10 11 0 59 57 47 46 6 14 14 10 1 4 6 5 1 2 5 4 0 2 5 3 0 2 5 3 0 2 5 3 1 2 5 3 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 3 1 2 4 3 1 2 3 3 1 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 2 2 4 3 2 3 4 2 1 3 4 3 2 3 4 2 2 3 4 3 2 3 4 3 3 4 3 2 2 3 3 3 2 5 4 5 5 7 6 10 10 14 21 16 14 8 16 21 22 33 17 67 78 46 28 14 19 8 6 6 5 5 3 2 4 3 5 2 3 4 2 2 3 4 2 3 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 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 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3; 1HNMR: 35 34 m 3H | 18 16 m 5H | 15 14 m 3H | 14 13 m 2H | 14 13 m 2H | 12 12 s 16H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C(=O)O)c2cc(F)ccc21 | ir: 1 4 0 1 3 1 0 1 1 2 0 1 1 1 0 1 6 2 1 3 2 1 8 16 100 4 2 0 2 2 2 2 4 1 6 2 3 5 5 58 10 16 4 1 1 4 2 0 0 1 1 1 3 26 5 4 3 0 1 1 1 0 1 1 6 2 9 9 8 1 2 1 3 1 1 1 3 2 14 8 1 1 2 1 0 0 0 0 0 1 2 5 1 1 1 0 1 1 1 1 5 0 3 3 0 0 1 2 1 1 1 1 1 1 0 1 12 1 1 2 1 1 1 1 4 14 12 1 1 2 3 0 1 3 2 4 1 3 2 1 0 4 19 7 3 5 4 3 6 2 8 9 5 10 9 2 3 50 3 6 30 1 1 1 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 1 1 0 1 1 1 2 3 3 6 8 20 2 3 8 5 1 1 5 8 27 4 1 0 1 1 1 1 1 1 1 1 3 16 7 8 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 90 s 1H | 88 88 dd 1H J 16 40 | 87 87 s 1H | 85 85 dd 1H J 14 92 | 80 80 dd 1H J 46 77 | 78 78 ddd 1H J 17 72 92 | 76 75 dd 1H J 27 122 | 73 73 ddd 1H J 13 40 71 | 71 70 ddd 1H J 26 78 103 | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(NC(=O)NCCCl)c1ccccc1Cl | ir: 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 8 7 2 1 1 1 1 2 1 1 1 3 4 3 10 6 9 21 32 27 5 3 0 2 2 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 3 3 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 2 1 1 1 1 1 2 1 1 2 1 2 2 3 2 2 1 2 1 1 3 1 1 1 2 2 1 4 6 2 2 2 2 3 2 1 1 1 1 1 1 1 4 1 1 3 4 3 5 2 3 2 2 7 17 7 100 0 1 3 2 0 1 2 2 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 0 1 1 1 0 1 1 0 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 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 2 3 1 2 1 1 2 3 7 4 4 10 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 5 6 9 25 36 8 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0; 1HNMR: 74 74 m 1H | 74 73 m 1H | 73 72 m 2H | 63 62 t 1H J 47 | 53 52 m 1H | 51 50 d 1H J 85 | 37 36 t 2H J 21 | 36 35 dt 2H J 21 44 | 17 16 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)ccc4n3)cc2)CC1 | ir: 5 4 3 3 4 3 2 4 4 4 3 4 4 4 6 10 6 4 11 7 6 4 3 5 9 20 10 8 3 4 4 4 3 3 4 3 4 5 7 10 8 19 9 3 3 29 14 7 4 4 3 4 5 6 7 5 15 48 64 12 7 4 7 11 6 3 4 5 3 3 6 4 4 3 3 4 4 9 10 5 6 3 3 5 5 4 4 5 3 3 6 6 4 4 8 5 6 8 9 10 11 7 5 6 10 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 3 3 4 4 3 3 4 3 3 3 3 5 37 6 13 10 8 5 3 4 3 7 22 9 3 3 4 5 15 35 100 12 9 38 10 5 4 0 9 1 4 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 4 3 3 3 4 5 5 7 15 18 14 11 6 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 20 11 21 12 5 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2; 1HNMR: 92 91 s 1H | 91 91 s 1H | 83 82 d 1H J 77 | 75 75 m 2H | 74 74 m 2H | 73 72 dd 1H J 81 90 | 69 69 m 3H | 33 33 m 4H | 32 32 dt 2H J 49 114 | 29 28 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncccc1S(=O)(=O)n1cc(CN(C)C(=O)OC(C)(C)C)c(F)c1-c1cccnc1F | ir: 1 2 5 5 17 11 23 16 9 16 56 10 8 6 6 11 14 7 14 5 6 2 3 6 3 2 2 1 1 2 5 3 7 51 11 23 8 14 10 16 5 2 1 1 4 2 14 2 1 2 2 1 1 1 1 1 1 2 2 14 8 5 36 7 18 34 5 14 11 8 7 3 4 2 1 1 1 1 2 2 2 4 10 8 33 100 5 5 3 7 1 5 11 1 4 2 1 3 4 11 2 2 2 10 10 1 1 4 7 3 1 1 1 1 1 1 2 2 5 8 11 35 14 21 10 9 9 18 33 13 21 11 10 5 10 24 7 5 10 10 27 19 3 5 30 7 8 6 5 2 19 23 5 4 93 14 9 5 2 10 2 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 1 0 1 2 3 6 2 1 1 1 2 2 1 1 2 3 5 11 21 11 14 32 45 16 14 11 4 1 1 1 1 1 1 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; 1HNMR: 86 86 dd 1H J 21 41 | 84 83 ddd 1H J 22 39 57 | 81 81 dd 1H J 21 76 | 79 79 m 2H | 75 74 m 2H | 47 47 dd 2H J 7 37 | 30 30 s 3H | 26 26 s 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(=O)CC(=O)/C=C/c1ccc(Cl)cc1F | ir: 3 3 5 4 3 8 7 6 7 11 9 8 12 8 12 27 26 7 8 20 13 4 30 14 11 6 5 3 2 3 2 2 3 5 6 4 4 5 3 3 3 2 2 3 3 2 4 2 3 4 4 5 20 22 27 56 15 5 3 5 2 1 3 5 3 14 27 85 7 9 2 2 5 7 3 3 3 4 8 6 7 33 49 21 9 6 2 6 8 4 2 4 6 5 2 26 20 7 4 5 14 8 4 4 4 8 6 9 6 8 7 7 8 7 8 12 8 5 5 10 8 20 9 26 14 10 9 18 16 12 9 11 35 27 17 14 7 8 64 10 18 8 13 8 20 94 19 14 8 9 13 18 13 4 4 4 3 3 3 7 4 1 2 3 3 0 7 6 2 3 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 3 3 3 5 3 5 5 7 11 9 8 7 6 5 7 12 21 20 49 43 100 22 8 14 4 5 4 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 77 76 dd 1H J 40 159 | 76 75 dd 1H J 40 81 | 74 73 dd 1H J 21 82 | 73 73 dd 1H J 21 121 | 68 67 dt 1H J 9 158 | 44 43 q 2H J 71 | 37 36 d 2H J 9 | 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. |
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1/C=C/c1csc2c(N)ncnc12 | ir: 4 2 6 4 2 5 10 4 7 20 3 4 5 7 9 4 8 4 2 2 1 5 5 5 3 3 4 3 2 2 5 4 2 7 3 3 3 18 25 51 26 29 22 6 15 6 8 14 14 6 6 3 2 3 5 4 14 8 3 2 4 3 2 2 2 6 5 21 11 6 2 5 3 6 1 1 7 7 4 2 2 2 1 1 2 3 4 1 4 3 1 1 3 6 35 8 3 12 16 14 7 2 1 7 12 3 1 1 2 2 2 1 10 22 13 4 4 2 1 2 5 5 2 3 8 4 3 8 5 8 3 3 2 2 2 3 3 2 3 6 8 12 8 49 20 56 12 58 24 18 100 35 11 15 7 10 69 6 3 3 3 5 7 16 2 0 2 3 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 2 1 1 1 2 1 1 1 2 2 0 0 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 2 2 2 1 3 2 5 3 6 6 13 20 23 11 5 3 4 3 2 2 3 3 2 1 2 3 2 2 4 19 29 4 5 5 7 19 23 9 2 4 3 19 83 9 3 2 1 1 2 1 1 2 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 94 94 s 1H | 85 84 s 1H | 81 80 t 1H J 22 | 80 79 m 2H | 79 78 d 1H J 159 | 77 77 dd 1H J 22 82 | 75 75 dd 1H J 75 103 | 75 75 s 1H | 74 74 ddd 1H J 13 23 104 | 74 73 dq 1H J 11 84 | 69 68 d 1H J 157 | 69 68 s 2H | 24 23 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 | ir: 10 10 4 11 8 7 9 11 12 19 26 15 17 8 5 6 7 7 6 5 4 4 5 5 6 4 7 6 5 4 3 3 4 4 6 5 5 8 4 3 3 3 3 3 4 4 3 2 4 5 4 3 18 12 24 29 12 7 10 12 6 9 5 8 4 5 9 17 12 14 12 4 8 9 12 8 9 15 38 41 18 8 5 5 19 11 13 14 7 10 22 20 9 11 11 7 6 11 23 41 7 7 16 21 16 6 6 7 7 8 11 11 19 10 13 32 19 7 6 6 7 34 30 14 8 8 9 9 12 18 11 14 8 8 19 31 11 5 5 3 7 9 8 6 4 4 4 4 4 34 40 100 0 6 5 3 3 4 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 3 5 5 5 5 5 5 7 9 5 5 4 6 8 8 9 21 17 18 12 14 8 6 5 9 7 69 84 25 5 3 5 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 76 75 dt 1H J 8 22 | 74 74 d 1H J 75 | 73 72 dd 1H J 21 74 | 41 40 q 2H J 66 | 38 37 ddd 2H J 38 65 126 | 35 34 ddd 2H J 38 66 125 | 33 33 s 1H | 24 24 ddd 2H J 38 66 137 | 21 21 ddd 2H J 38 66 137 | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(O)(CCc1ccc(OCc2ccccc2)cc1)CC(=O)O | ir: 3 7 13 4 10 10 7 5 7 6 14 22 10 17 8 6 2 9 6 9 65 28 33 9 3 3 2 3 3 8 8 2 3 3 2 1 4 3 8 5 16 6 2 3 4 3 5 4 5 2 3 6 4 3 7 12 25 11 6 2 2 2 2 3 2 3 6 2 5 6 3 2 3 6 7 6 6 13 21 100 8 9 4 4 4 3 2 7 5 7 2 3 3 7 17 18 20 11 31 9 5 3 10 5 4 5 3 2 0 2 2 1 1 1 4 2 2 3 3 2 10 4 4 2 1 2 2 2 5 2 3 4 2 4 8 12 9 8 5 5 3 2 13 25 3 5 4 5 15 4 4 4 8 4 2 1 1 1 1 1 1 0 2 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 2 2 4 5 4 6 10 14 13 23 16 4 3 3 11 27 42 13 15 48 5 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 97 s 1H | 74 73 m 4H | 73 73 m 1H | 70 70 dq 2H J 9 87 | 69 68 m 2H | 51 50 m 3H | 28 27 dtt 1H J 8 83 138 | 27 26 m 2H | 24 24 d 1H J 178 | 20 19 dt 1H J 83 147 | 18 16 m 2H | 10 9 dd 6H J 69 194 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nccn1Cc1cccc(-c2cc(CC(C)C)sc2S(=O)(=O)NC(C)(C)C)c1 | ir: 6 6 2 3 4 4 10 9 3 4 26 43 31 24 7 36 8 14 2 4 1 2 2 3 2 5 7 8 14 4 2 2 2 4 7 3 10 17 8 11 9 6 4 2 8 3 5 5 9 27 7 3 6 3 1 1 1 1 3 2 6 2 15 6 5 6 4 2 9 33 17 10 2 2 2 2 6 4 4 4 2 3 4 5 14 4 9 9 29 7 42 77 100 44 39 10 6 8 16 48 3 4 3 3 3 2 4 4 9 9 7 4 5 3 5 3 9 10 29 17 13 7 10 9 4 7 16 7 6 7 12 9 19 7 8 5 4 2 2 1 2 14 1 2 2 0 1 2 1 0 2 34 3 1 1 1 3 1 0 1 1 0 4 2 1 0 1 1 1 0 1 1 1 6 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 3 8 4 2 2 2 3 3 3 3 7 7 8 9 13 42 13 7 37 9 28 7 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 6 18 10 8 3 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 0 0 1 0 0 0 1; 1HNMR: 75 74 m 3H | 73 72 m 1H | 72 71 d 1H J 9 | 70 70 m 2H | 60 60 s 1H | 53 53 q 2H J 9 | 28 27 q 2H J 71 | 27 26 dd 2H J 8 59 | 20 18 dp 1H J 62 124 | 13 12 m 3H | 12 12 s 8H | 9 9 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2sccn2c(=O)c1-c1ccc(OCC2CC2)cc1 | ir: 1 0 0 0 2 1 0 0 1 2 1 1 1 1 2 1 1 1 1 2 3 7 1 2 1 1 2 1 1 1 0 1 1 1 1 3 13 7 100 9 4 7 2 3 1 1 16 5 2 7 1 2 2 3 12 45 11 12 1 1 1 1 2 2 1 3 2 2 5 15 2 0 1 1 1 0 1 2 1 0 1 1 1 2 5 0 3 4 2 1 2 3 1 0 2 2 1 0 1 1 1 1 1 1 8 2 1 1 0 1 3 6 3 3 9 3 8 4 2 2 2 1 1 1 1 3 2 1 14 2 1 2 17 2 12 1 2 1 1 12 2 1 1 2 3 3 4 3 3 7 25 10 14 6 9 2 1 1 17 5 1 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 2 1 1 3 3 5 2 11 14 22 42 12 18 51 12 11 2 2 3 1 0 1 1 1 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 74 74 d 1H J 62 | 72 71 m 2H | 64 64 d 1H J 62 | 39 39 d 2H J 45 | 26 25 s 2H | 14 13 pt 1H J 45 62 | 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. |
c1ccc2c(c1)OCC(C1CO1)O2 | ir: 7 6 6 7 7 9 6 7 6 6 6 6 6 6 8 7 6 6 6 6 6 6 7 7 6 6 8 7 15 7 9 6 6 8 18 31 49 11 9 10 8 27 84 46 15 0 5 11 7 3 9 15 8 4 7 9 7 4 6 8 6 5 6 7 7 4 7 8 9 49 12 25 9 5 21 28 11 7 8 9 5 7 11 14 13 10 8 8 5 6 8 8 7 8 7 7 5 6 8 7 5 6 9 8 8 7 10 9 6 7 8 6 5 7 8 7 5 7 8 6 5 7 10 9 8 7 8 6 5 7 8 6 5 7 7 6 7 11 39 5 5 17 17 100 9 5 7 12 26 10 15 5 6 7 7 5 6 8 8 7 7 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 7 7 6 6 7 7 6 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 6 7 7 6 6 7 7 5 6 7 7 5 6 7 6 5 6 7 7 6 6 8 7 6 7 8 8 8 12 15 16 5 25 20 93 13 9 7 7 6 6 7 6 6 6 7 6 6 6 6 6 6 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 6 6 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 6 6 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 6 7 6 6 6 7 6 5 6 7 6 5 6 7 6 5; 1HNMR: 69 68 m 4H | 48 47 dt 1H J 27 53 | 46 45 dd 1H J 28 118 | 43 43 dd 1H J 27 117 | 36 36 dt 1H J 26 53 | 32 31 dd 1H J 26 77 | 30 29 dd 1H J 26 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)NCc1cccc(Br)c1 | ir: 1 1 1 1 1 2 3 10 5 1 1 1 1 7 4 6 3 8 3 3 6 37 19 51 24 25 7 8 3 6 7 5 3 14 10 13 18 8 11 7 2 3 8 2 9 26 16 16 10 3 3 8 7 3 14 26 17 5 1 2 1 1 1 1 2 2 3 5 6 11 2 0 1 3 3 12 2 5 6 12 14 2 1 1 17 1 3 2 1 1 2 2 1 1 1 4 4 2 5 5 4 3 2 0 0 0 0 0 0 0 0 1 1 1 6 2 2 2 3 9 2 3 7 3 4 3 3 2 1 0 0 0 0 0 0 1 1 1 5 12 6 2 9 6 5 24 12 15 17 16 7 12 5 10 16 7 1 1 0 1 0 0 1 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 1 1 1 0 1 1 1 1 5 4 5 37 13 7 2 1 1 2 2 0 30 100 5 2 0 0 1 1 1 1 1 2 5 6 15 57 24 4 2 3 2 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 25 | 77 76 d 1H J 83 | 75 75 m 1H | 75 75 s 1H | 74 73 m 1H | 73 72 m 2H | 71 71 t 1H J 54 | 44 44 dt 2H J 9 55 | 42 42 s 2H | 41 41 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ncnn2ccc(CN3CCC(O)CC3)c12 | ir: 17 24 36 13 24 11 27 3 33 22 27 28 15 31 24 39 35 39 12 16 39 9 14 15 22 24 7 4 23 17 5 6 1 5 8 4 2 4 3 1 5 4 3 3 5 3 4 5 8 14 14 46 18 12 10 4 4 7 8 7 4 5 13 7 3 5 8 3 4 4 2 3 11 13 5 2 7 6 11 10 40 8 30 16 43 37 31 74 100 9 7 11 13 10 16 42 10 3 20 32 20 5 6 12 10 5 27 44 5 5 5 8 14 9 14 8 13 6 9 11 13 3 3 4 4 8 7 7 9 72 24 7 11 25 16 3 2 0 1 3 5 1 1 1 1 1 3 13 11 3 2 5 16 14 23 26 3 58 35 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 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 2 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 2 1 2 2 1 2 2 3 3 2 2 3 4 2 3 4 4 10 28 2 6 23 11 8 18 18 12 5 6 25 20 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 86 86 s 1H | 75 74 d 1H J 59 | 66 66 dt 1H J 8 57 | 39 38 d 2H J 9 | 38 37 h 1H J 49 | 31 31 d 1H J 49 | 28 27 ddd 2H J 60 87 121 | 26 26 s 2H | 26 25 ddd 2H J 59 86 121 | 21 20 dddd 2H J 49 59 86 126 | 19 18 dddd 2H J 49 59 86 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(C)c(NC(=O)c2cc3nccnc3s2)c1 | ir: 0 6 12 6 5 3 17 6 3 11 33 4 0 4 7 7 10 12 7 8 1 4 5 3 3 6 8 2 1 3 3 3 1 11 7 5 5 5 14 4 6 20 50 13 11 4 4 7 13 8 2 2 8 25 21 3 2 3 2 0 2 3 2 2 2 3 2 1 4 17 7 17 20 16 2 3 3 3 2 2 3 4 2 5 32 3 1 1 4 5 1 1 4 3 2 2 4 8 21 14 7 4 1 1 3 2 1 1 3 2 1 3 9 18 11 9 20 6 2 6 7 2 1 3 5 6 1 5 4 8 33 4 5 1 0 3 4 1 4 19 7 1 18 30 10 0 4 95 7 33 100 14 10 8 6 3 8 4 5 2 1 1 1 3 2 1 2 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 0 1 2 1 0 1 2 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 0 1 3 1 1 2 4 3 3 8 13 16 41 13 26 12 2 2 3 2 1 2 2 2 1 2 2 2 1 2 4 3 7 4 16 16 43 36 40 10 2 5 3 1 1 3 2 2 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 1 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 86 86 d 1H J 33 | 84 84 d 1H J 31 | 82 82 d 1H J 21 | 80 80 s 1H | 78 77 dd 1H J 22 86 | 73 73 dq 1H J 10 86 | 39 39 s 3H | 23 23 d 4H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ncc(Cl)c1N | ir: 17 27 10 14 21 9 3 5 4 6 4 3 4 2 2 3 3 3 3 13 18 4 2 3 7 5 2 2 3 3 3 3 3 2 2 3 2 1 2 2 2 2 2 3 2 2 2 3 3 2 3 3 2 3 7 7 4 2 2 3 2 1 2 3 2 1 2 2 2 2 3 3 2 1 2 2 2 2 2 2 2 1 2 2 2 3 3 6 2 1 2 2 2 2 2 3 3 2 2 2 1 3 6 4 1 2 2 2 1 2 2 2 1 2 2 2 3 3 3 2 1 2 2 2 2 2 2 2 3 4 4 1 1 2 3 2 3 4 3 2 1 2 2 2 2 5 6 2 2 2 2 8 11 4 2 2 3 10 26 47 14 5 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 3 4 3 2 3 3 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 11 20 4 1 1 2 2 1 1 3 3 0 72 100 8 9 3 1 1 2 2 1 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 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 77 77 s 1H | 40 40 s 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(NC(=O)Nc3ccc(Cl)cc3)CCCC2)cc1 | ir: 7 5 8 7 4 1 2 3 9 12 27 24 1 4 2 1 2 28 2 0 0 2 3 4 6 21 4 2 1 3 3 2 3 8 3 4 7 44 14 18 29 94 91 80 41 34 34 14 11 16 4 10 23 40 72 22 35 57 23 11 4 4 2 0 17 9 18 5 2 3 1 1 3 2 7 4 2 2 3 3 5 11 5 2 17 22 52 8 3 2 1 4 6 4 0 2 29 4 3 2 6 8 5 10 68 41 26 14 3 3 2 2 6 10 9 2 3 2 6 6 9 4 0 6 13 8 8 1 7 1 0 2 2 1 0 8 8 7 15 12 5 4 3 7 13 13 25 55 21 6 32 73 13 62 26 5 6 3 10 1 1 3 21 27 2 4 1 0 1 0 0 0 1 0 1 1 1 0 1 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 0 1 2 3 2 1 2 2 2 6 6 2 0 2 7 14 23 35 17 32 86 25 8 8 5 3 3 3 1 2 2 2 2 4 1 1 2 2 3 3 1 3 10 3 100 72 17 35 21 6 0 3 3 1 1 1 1 0 0 1 1 0 1 1 1 0 0 0 1 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 1 1 1 1 0 1 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1; 1HNMR: 95 95 s 1H | 79 79 dd 1H J 16 81 | 78 77 dd 1H J 13 76 | 77 77 s 1H | 77 76 s 3H | 76 75 m 2H | 73 73 m 2H | 72 71 m 2H | 70 70 s 1H | 33 33 s 3H | 24 23 m 2H | 21 20 m 2H | 20 19 m 2H | 19 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCC(=O)c1cc(Cc2ncc[nH]2)cs1 | ir: 33 5 5 3 6 6 1 9 5 2 2 3 4 7 4 3 3 2 4 4 2 2 1 2 2 2 3 2 1 1 3 5 11 12 34 46 36 5 3 6 9 4 7 7 4 3 3 15 11 5 2 2 14 19 6 6 13 16 3 5 9 4 8 7 4 1 3 5 1 2 2 2 3 6 11 7 2 13 14 10 9 5 12 6 24 68 41 33 17 6 5 6 9 7 4 4 5 4 29 16 5 56 18 3 1 2 3 4 13 14 43 19 4 7 10 21 17 15 8 10 6 12 45 17 7 5 5 8 13 14 10 5 10 14 5 3 2 3 3 2 8 28 74 25 8 5 7 3 4 2 2 6 5 2 2 10 31 5 2 1 1 1 1 0 1 2 2 0 2 2 1 0 1 2 3 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 2 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 2 1 1 1 2 2 2 3 2 1 1 1 2 1 1 2 2 1 1 2 2 2 3 5 5 5 9 16 10 9 4 9 5 4 7 20 37 65 69 58 40 19 7 5 6 8 13 65 88 100 16 11 6 4 4 3 2 0 2 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 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 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; 1HNMR: 77 76 dt 1H J 9 19 | 73 72 dt 1H J 9 19 | 71 70 dd 1H J 28 48 | 70 69 d 1H J 29 | 40 40 d 2H J 9 | 35 34 t 2H J 85 | 28 27 t 2H J 85 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2ccccc2n1-c1ccc(OCCCN2CCCC2)c(Cl)c1 | ir: 4 4 4 4 5 4 6 3 3 3 3 4 4 4 3 5 3 3 5 4 9 4 3 3 4 4 3 3 3 3 3 3 3 3 3 6 4 3 4 4 4 7 40 11 6 0 100 11 5 7 4 4 5 15 18 9 5 4 3 4 3 3 3 4 9 4 10 7 17 8 21 9 5 5 3 5 4 5 14 12 4 5 4 11 7 4 4 12 5 5 4 5 5 8 5 4 5 4 5 9 7 5 5 5 24 10 20 10 6 4 3 8 7 7 4 4 4 4 3 4 8 5 9 10 15 12 18 7 4 3 3 3 3 4 4 6 8 5 7 6 5 4 4 14 4 3 3 4 4 3 4 55 25 44 5 24 3 3 3 3 3 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 6 6 4 5 4 5 4 6 5 10 23 18 10 33 19 23 6 6 6 4 4 5 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 76 76 m 2H | 76 75 m 1H | 74 74 d 1H J 22 | 74 73 td 1H J 12 66 | 73 72 td 1H J 15 69 | 69 69 d 1H J 80 | 60 59 d 1H J 27 | 41 41 m 2H | 36 35 m 2H | 28 27 m 2H | 26 25 t 2H J 65 | 24 23 s 3H | 20 19 dt 2H J 66 131 | 19 18 p 4H J 20 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCC1CCCCC1)c1cc(Cl)ccc1NC(=O)c1ccnc2ccccc12 | ir: 4 2 5 5 6 5 3 6 1 3 5 5 14 8 4 3 3 2 3 4 4 31 15 11 8 4 2 4 4 4 29 3 6 2 7 5 3 3 7 15 14 7 13 52 45 8 14 55 36 19 9 40 13 6 10 81 28 3 2 3 3 0 2 3 2 1 5 4 2 1 3 4 9 8 11 6 2 2 4 8 7 2 2 2 2 4 3 3 2 2 2 3 8 5 5 13 4 3 15 15 6 9 3 3 5 8 2 4 7 5 4 15 5 7 2 5 15 5 4 16 11 12 15 6 3 4 4 6 8 2 7 4 26 6 6 4 8 2 10 12 20 5 13 98 32 100 29 43 75 42 45 26 17 11 31 36 48 8 3 2 3 4 4 18 4 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 2 3 3 2 3 4 6 3 13 13 15 48 36 61 6 9 4 4 0 2 2 3 2 2 2 3 2 3 4 2 2 6 4 12 26 37 66 83 17 21 10 7 3 3 2 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 87 d 1H J 46 | 83 82 m 1H | 82 81 dd 1H J 15 81 | 81 81 d 1H J 82 | 80 79 m 2H | 77 77 ddd 1H J 15 70 81 | 77 76 m 2H | 75 74 t 1H J 60 | 33 33 dd 2H J 44 60 | 19 18 pt 1H J 44 58 | 16 15 m 2H | 16 15 m 2H | 15 14 m 1H | 15 12 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(CCCC1CCN(C(=O)O)CC1)OCC | ir: 2 2 1 1 1 1 1 3 6 2 5 2 3 4 3 7 7 1 2 1 1 9 11 47 100 25 8 3 2 0 0 1 2 1 2 2 1 1 1 2 3 3 1 2 3 1 1 3 1 0 1 1 0 0 1 1 1 6 2 4 1 0 1 1 2 9 5 6 3 1 3 3 6 4 32 7 13 14 37 7 15 35 4 1 1 1 0 0 1 1 1 3 1 1 1 1 1 0 1 0 1 1 1 1 2 1 3 2 5 2 1 4 3 5 1 8 5 7 5 7 12 9 8 3 1 2 1 1 0 2 3 2 3 1 2 4 1 2 4 1 1 1 0 0 0 0 0 1 1 1 12 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 3 2 4 2 1 1 1 1 2 3 3 9 5 2 1 1 0 0 0 0 0 0 0 0 6 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; 1HNMR: 41 40 dq 4H J 72 84 | 37 36 ddd 2H J 56 83 121 | 34 33 ddd 2H J 56 84 122 | 19 18 m 4H | 17 15 m 6H | 14 13 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NC2(CCN(C(=O)Cc3ccccc3C(F)(F)F)CC2)c2c(Cl)cc(Cl)cc21 | ir: 4 4 3 2 2 7 7 4 4 8 7 17 5 13 18 3 6 6 7 14 8 2 1 2 2 1 5 18 6 5 20 38 5 8 7 6 8 5 2 6 14 25 44 18 5 4 3 1 1 3 3 1 2 3 4 4 4 4 3 3 2 2 2 1 2 11 24 27 6 3 1 2 3 3 7 3 2 2 1 1 1 3 4 2 5 6 5 4 3 9 8 6 2 2 2 2 3 5 23 43 16 3 4 5 2 2 4 14 13 12 14 12 4 3 5 4 15 23 8 8 4 6 9 14 10 7 9 10 10 12 26 4 6 2 4 7 6 10 5 9 5 2 5 3 9 13 9 38 52 7 10 3 81 21 11 5 8 66 14 14 5 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 5 8 6 3 2 2 3 4 1 20 15 21 100 17 4 6 5 4 1 2 2 1 1 1 2 2 2 1 3 2 1 1 2 4 5 21 20 16 13 5 1 3 3 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 d 1H J 26 | 76 75 m 1H | 74 73 m 4H | 67 67 s 1H | 39 38 ddd 2H J 33 60 130 | 37 36 d 2H J 6 | 34 33 ddd 2H J 33 60 132 | 25 24 ddd 2H J 33 60 132 | 23 22 ddd 2H J 34 61 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N[C@H](CC1CCC1)C(=O)N1CCC[C@H]1C(=O)O | ir: 14 16 11 8 8 15 8 9 5 12 19 22 22 19 39 32 50 25 11 100 81 63 79 32 32 20 32 18 17 34 49 13 45 29 32 29 27 19 11 6 9 7 3 6 3 2 5 2 1 3 4 3 4 3 6 3 3 3 6 10 8 7 3 2 9 7 3 3 3 14 5 5 12 19 32 21 23 45 23 21 10 4 9 13 12 8 10 4 8 9 5 4 6 3 6 1 5 4 8 6 17 8 16 10 4 9 16 11 13 8 5 12 19 13 12 8 12 15 10 12 16 8 26 14 20 6 6 5 11 12 7 12 16 9 8 4 6 5 5 9 15 8 14 39 38 59 33 60 38 51 22 6 2 1 1 2 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 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 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 3 2 3 3 4 3 6 7 5 5 3 4 9 9 29 20 35 19 3 3 2 1 1 1 2 3 2 24 15 22 9 2 1 1 1 1 1 1 1 3 4 4 28 21 13 5 2 3 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 55 55 d 1H J 93 | 45 44 dt 1H J 68 92 | 43 43 ddt 1H J 18 39 57 | 42 41 q 2H J 63 | 37 36 m 1H | 36 35 dddt 1H J 13 30 57 122 | 22 21 dtd 1H J 40 71 94 | 21 20 m 1H | 20 16 m 10H | 14 13 m 2H | 12 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nsc(NCC(N)=O)n1 | ir: 5 14 7 10 43 32 46 11 5 31 15 25 7 4 3 2 1 3 11 1 2 2 2 2 9 2 3 2 2 2 2 1 3 5 4 5 3 13 25 7 1 3 2 2 1 1 2 3 8 4 5 3 3 4 4 2 8 2 3 2 4 2 33 2 3 2 2 27 2 9 10 2 5 8 4 0 5 7 17 4 2 1 1 1 0 1 1 1 1 1 1 3 3 1 1 1 1 1 5 1 2 1 1 1 1 5 2 1 3 2 2 14 18 34 15 16 3 4 5 5 32 31 10 3 3 7 5 2 1 1 1 1 2 4 1 1 1 1 1 0 1 2 3 9 36 6 4 3 7 4 3 4 6 11 33 45 25 5 2 4 2 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 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 1 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 2 1 3 1 15 3 8 6 5 2 4 39 100 12 7 3 3 3 1 0 1 1 1 0 1 1 1 1 1 1 2 5 11 31 44 17 7 7 6 2 2 1 0 3 2 96 12 3 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 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 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 80 79 t 1H J 56 | 69 69 s 2H | 43 42 d 2H J 57 | 40 40 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1cn(-c2ccc(-n3cccnc3=O)cc2)nn1)c1ccc(Cl)s1 | ir: 1 2 2 2 2 2 3 2 2 2 6 6 5 18 42 21 5 6 2 5 8 13 10 8 12 11 4 5 6 3 2 2 2 6 3 3 3 1 2 5 12 20 58 2 6 4 4 1 3 3 2 2 6 4 27 51 17 9 10 5 10 9 14 12 14 16 10 2 3 7 3 3 5 3 2 2 22 4 2 1 3 14 3 1 3 3 3 3 5 2 3 8 4 3 2 2 5 7 4 18 8 2 1 1 2 1 1 6 11 2 1 3 5 9 5 6 4 5 13 3 6 5 10 8 6 7 6 5 6 16 8 5 5 4 1 2 3 21 5 9 3 9 26 33 8 24 25 24 11 7 19 23 38 4 5 6 3 4 1 3 2 0 1 2 2 0 2 3 2 1 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 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 0 1 2 2 1 2 3 2 0 2 4 2 2 19 100 19 56 36 60 23 10 13 4 5 4 3 2 2 2 1 2 2 1 2 2 2 2 2 5 6 19 28 7 4 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 81 80 m 2H | 80 80 t 1H J 9 | 80 79 dd 1H J 14 72 | 77 77 m 2H | 77 76 m 2H | 74 73 d 1H J 70 | 71 70 d 1H J 68 | 67 66 t 1H J 71 | 47 47 dd 2H J 9 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCCN(c2ccc3c(n2)N[C@H]2CCCN3C2)CC1 | ir: 11 3 14 17 3 11 8 14 8 9 19 18 36 7 6 11 4 13 5 4 7 4 5 2 1 2 2 3 8 5 5 2 1 3 3 1 2 10 8 9 14 26 22 11 7 7 2 2 17 2 2 5 9 14 20 9 6 8 3 3 3 4 4 3 1 2 3 3 3 1 2 2 2 2 4 6 3 1 1 1 2 6 5 2 2 2 3 6 3 5 4 8 13 10 14 6 3 3 3 14 8 4 5 2 5 4 3 2 2 6 5 8 16 7 7 8 8 8 16 10 22 13 24 14 3 4 8 9 11 11 4 6 5 2 2 4 4 4 5 11 56 29 86 42 9 8 5 5 4 17 29 100 20 19 27 5 3 0 1 4 16 71 2 2 2 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 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 1 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 2 4 3 4 3 2 1 2 4 2 8 12 10 4 5 13 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 3 2 2 4 2 19 18 23 11 5 3 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 70 d 1H J 79 | 64 64 d 1H J 79 | 59 58 d 1H J 81 | 39 38 dd 1H J 15 115 | 38 37 t 2H J 69 | 36 35 m 7H | 35 34 m 3H | 33 32 dddq 1H J 15 31 48 76 | 22 21 m 1H | 20 18 m 4H | 18 17 m 1H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1cc(Cl)ncc1CNc1c(F)c(OC)cc(OC)c1F | ir: 1 2 0 6 13 7 19 38 20 13 20 14 23 4 8 9 4 13 14 5 4 7 7 8 5 5 6 4 4 2 2 5 3 4 3 5 15 14 17 3 2 4 2 1 4 3 1 0 1 3 2 0 1 2 4 3 4 2 4 1 2 2 2 1 3 7 11 5 13 7 2 9 2 5 4 1 1 2 1 1 2 2 2 3 3 5 1 1 1 2 3 3 3 2 1 2 2 4 4 1 5 2 0 1 1 1 1 14 1 3 1 2 4 3 2 17 7 4 5 3 4 3 11 5 14 6 3 4 1 2 8 31 26 4 3 4 10 6 5 4 21 12 2 2 2 0 1 1 3 2 7 17 34 12 8 19 2 1 2 7 14 92 5 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 2 2 3 3 3 13 9 8 6 2 1 1 1 1 0 1 1 1 1 2 2 2 2 2 2 1 6 5 15 43 34 100 32 18 16 13 4 2 2 4 3 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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; 1HNMR: 83 83 t 1H J 10 | 68 67 tt 1H J 48 62 | 66 65 s 1H | 63 63 t 1H J 44 | 61 60 q 1H J 50 | 49 48 dd 2H J 8 61 | 39 39 s 5H | 29 28 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C2=CCCCC2C(=O)N1c1cc(SC2(C(=O)O)CC2)c(Cl)cc1F | ir: 1 1 2 1 4 7 16 3 2 3 5 3 5 15 12 21 7 16 13 27 100 31 2 6 13 4 3 1 1 3 2 2 2 1 1 1 1 2 1 2 3 3 12 10 33 3 4 2 1 5 1 0 4 2 2 1 1 1 1 0 1 4 2 1 3 5 2 40 5 4 4 4 2 9 4 8 11 11 17 8 7 4 3 10 5 3 2 5 2 2 2 2 2 4 9 4 3 2 1 1 6 7 1 1 1 2 2 1 1 1 2 4 2 3 2 2 10 7 6 2 3 2 6 5 8 3 2 1 1 7 6 2 3 3 3 2 2 23 1 1 0 2 3 1 10 6 10 3 29 0 2 7 3 7 7 4 4 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 2 2 1 4 2 1 3 2 6 4 7 11 46 10 4 7 10 2 2 3 4 27 34 27 7 3 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 78 77 d 1H J 43 | 73 72 d 1H J 121 | 69 68 tdt 1H J 8 17 50 | 38 38 tdt 1H J 10 18 55 | 23 21 m 4H | 21 20 m 1H | 19 18 m 2H | 19 17 m 2H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)c1ccc(Cl)c2nc(Oc3c(Cl)cc(Cl)cc3N(C)C)n(C)c12 | ir: 1 2 1 2 4 2 5 3 6 7 7 8 6 5 4 3 1 3 2 6 4 3 4 10 7 3 1 1 2 6 2 1 2 3 2 1 1 2 6 0 1 2 2 1 2 3 2 5 5 5 6 4 3 8 24 34 18 5 3 3 2 2 1 5 7 57 42 33 13 4 2 2 3 2 4 0 2 2 2 11 7 4 3 2 19 14 4 10 11 17 10 17 45 23 4 3 5 3 9 6 4 7 4 3 5 10 2 3 5 7 4 1 2 3 1 8 10 6 6 5 5 18 4 14 5 3 2 5 23 15 3 4 4 3 10 28 15 52 100 3 1 1 2 28 4 5 2 1 1 18 1 1 1 2 43 64 12 2 5 5 33 2 2 2 1 1 1 2 1 0 1 1 1 0 1 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 5 7 2 1 1 2 2 2 3 2 3 6 3 6 9 22 1 55 39 42 33 12 0 5 4 2 1 2 5 3 2 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 73 d 1H J 90 | 72 71 m 2H | 68 68 d 1H J 20 | 37 37 s 3H | 30 30 s 5H | 30 29 m 1H | 18 17 dqd 2H J 60 69 130 | 16 15 dqd 2H J 60 69 130 | 9 8 td 7H J 15 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc2nc(OC)c(OC)nc2c(N)c1Cl | ir: 2 2 3 3 5 8 1 16 14 9 5 6 14 3 2 7 17 44 100 17 1 5 4 5 3 3 3 1 1 2 3 2 1 4 2 1 2 2 6 3 3 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 3 2 2 3 2 2 2 1 1 3 1 6 6 20 4 3 2 2 2 2 1 1 1 2 1 1 2 4 17 5 10 2 2 1 2 10 4 3 3 34 14 2 3 3 9 5 2 2 2 1 1 2 16 2 2 2 0 5 5 6 18 12 6 5 2 5 26 7 7 5 2 12 3 1 1 6 2 1 1 1 1 1 1 2 8 1 1 6 2 1 5 1 1 2 2 43 4 26 3 0 1 4 14 47 3 0 1 2 9 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 1 1 2 1 1 2 1 2 1 2 2 2 5 1 4 15 7 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 94 1 1 1 1 1 1 1 1 1 1 2 45 13 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 d 1H J 9 | 51 51 s 2H | 42 41 d 6H J 18 | 27 26 qd 2H J 9 75 | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1ccc2nc(C)oc2c1 | ir: 12 12 26 41 60 40 17 11 8 9 9 6 5 8 10 9 6 7 6 6 5 7 8 5 5 7 7 8 6 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 6 10 6 6 4 8 33 78 100 9 5 6 19 13 8 6 6 7 19 15 17 10 7 9 10 8 6 7 7 6 6 6 6 5 6 5 5 6 6 6 6 12 12 8 8 9 7 5 5 6 6 6 6 7 10 7 6 8 6 25 21 8 7 5 6 7 9 10 6 7 6 7 8 8 6 6 11 31 15 15 7 7 9 7 6 6 6 5 7 22 34 6 17 43 14 8 6 7 14 17 4 4 8 7 0 37 11 33 19 9 4 5 7 6 5 6 20 19 6 6 6 5 5 5 6 5 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 6 6 6 6 5 6 9 7 5 6 6 6 6 6 7 6 7 8 7 6 6 7 8 14 24 18 14 11 7 6 7 6 5 6 6 6 5 6 7 6 6 7 7 6 10 20 34 18 77 88 14 10 7 7 6 5 6 6 7 6 7 7 7 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6; 1HNMR: 76 76 d 1H J 82 | 70 70 d 1H J 21 | 70 69 dd 1H J 22 81 | 56 56 q 1H J 47 | 29 29 d 3H J 48 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)cc1C | ir: 10 7 0 4 5 9 2 2 4 2 3 1 2 1 1 1 1 2 0 4 2 1 1 3 8 9 1 2 1 1 1 1 6 5 1 2 2 1 1 1 1 1 1 2 6 1 0 4 2 0 6 14 17 9 38 44 32 10 5 7 7 26 15 6 6 4 6 4 10 15 12 32 15 11 7 17 10 3 8 3 1 0 2 2 2 1 4 4 10 3 2 3 5 3 17 25 6 4 4 2 1 2 2 2 3 9 4 4 8 6 4 12 27 8 1 3 3 2 9 10 11 9 5 7 5 3 6 9 4 4 8 8 4 6 2 4 7 23 70 8 3 4 10 15 3 3 4 3 8 18 65 54 37 8 5 10 2 1 1 2 1 1 1 1 1 2 2 1 1 4 2 2 2 2 3 1 1 0 1 1 1 1 1 0 1 0 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 0 0 0 1 1 1 0 1 1 0 1 1 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 7 5 2 2 2 0 1 2 2 2 3 6 10 26 45 54 26 100 88 23 26 4 5 5 2 3 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 1 0 0; 1HNMR: 74 74 d 1H J 19 | 74 74 s 1H | 72 72 m 2H | 72 71 d 1H J 22 | 71 71 d 1H J 22 | 23 23 m 7H | 13 13 s 8H | 12 11 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cn2cccc(CO)c2n1 | ir: 31 19 7 8 13 15 2 6 9 8 2 7 6 3 2 7 9 4 2 5 7 3 2 9 6 2 1 5 5 2 2 8 5 4 3 13 9 4 3 6 5 2 3 7 5 37 16 15 25 2 4 5 8 6 5 7 5 1 4 9 4 2 6 15 7 69 8 22 4 3 6 8 4 3 5 9 4 2 4 6 2 2 6 8 9 4 61 37 12 10 8 20 6 11 11 5 5 4 5 5 2 11 7 8 3 3 6 4 1 3 6 5 1 3 6 5 6 5 6 4 4 5 5 4 2 9 13 13 13 11 8 3 1 4 6 2 1 10 68 8 8 5 5 3 2 5 4 2 3 4 5 2 3 8 24 8 3 5 4 2 3 5 6 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 4 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 5 3 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 4 7 4 1 4 5 4 1 3 5 4 2 7 10 16 0 5 8 9 32 100 22 29 5 13 46 11 4 4 4 3 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 5 3 1 3 5 3 1 3 4 3 1 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 1; 1HNMR: 86 85 dd 1H J 16 81 | 78 78 s 1H | 74 73 dq 1H J 13 82 | 71 70 m 1H | 49 48 dd 2H J 14 55 | 35 35 t 1H J 55 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(O)nc(SCc2c(Cl)nc(Cl)n2C(C)C)n1 | ir: 2 2 1 2 2 4 2 14 3 3 2 1 1 4 2 1 2 7 12 1 0 4 5 1 2 2 1 2 7 2 1 1 2 1 3 2 3 6 3 3 2 2 1 0 4 1 1 1 4 3 4 8 7 2 1 1 3 2 2 6 4 4 3 1 1 3 6 2 2 11 7 2 31 10 8 8 4 12 19 15 3 5 1 9 41 26 8 6 14 11 12 4 3 2 3 3 4 3 4 2 0 4 8 25 58 66 45 13 8 2 2 2 19 6 3 6 16 28 38 15 10 7 5 6 17 7 15 17 3 5 11 9 35 16 15 5 6 13 6 5 3 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 12 1 1 1 1 2 1 1 1 1 2 100 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 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 2 2 2 1 1 1 2 1 2 2 2 2 1 1 3 2 2 8 23 2 3 5 3 4 10 17 19 2 15 12 21 44 77 88 26 34 64 15 5 7 3 2 4 22 13 2 4 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 59 58 s 1H | 47 47 s 2H | 47 46 p 1H J 53 | 24 23 s 3H | 16 16 d 7H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc2cnc3ccccc3c2n1CC#Cc1ccccc1C(F)(F)F | ir: 4 3 3 1 2 3 4 2 2 2 1 3 2 2 1 2 3 5 2 2 3 2 2 2 2 1 1 1 2 2 1 3 2 1 1 1 3 1 2 2 5 10 21 40 19 7 2 3 2 11 2 2 1 1 3 2 1 0 1 3 2 1 2 3 1 1 10 2 1 1 2 4 2 3 11 8 3 1 1 1 1 1 4 4 1 3 3 2 2 3 3 3 3 5 2 3 2 7 3 37 0 2 3 1 0 1 5 10 4 1 2 2 4 2 2 2 2 2 4 5 4 6 7 5 3 3 6 4 2 2 1 1 1 4 6 6 10 14 13 8 2 5 4 4 1 2 6 3 2 28 6 5 13 3 2 1 13 2 3 5 9 2 1 0 1 2 7 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 2 1 1 2 2 2 2 4 6 3 15 100 19 7 7 5 2 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 s 1H | 84 83 dd 1H J 14 77 | 81 81 dd 1H J 15 80 | 77 77 ddd 1H J 13 69 81 | 77 76 m 2H | 76 75 m 2H | 73 73 td 1H J 14 58 | 49 48 s 2H | 28 27 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. |
O=c1[nH]nc(CCCc2ccc(Br)cc2)n1-c1ccccc1F | ir: 0 1 2 2 1 2 3 3 1 2 3 3 2 2 1 3 6 2 2 1 1 1 2 2 5 2 2 1 1 2 2 1 1 3 2 1 1 2 1 2 2 9 13 36 13 4 3 4 4 2 5 4 5 33 11 14 12 11 9 61 9 6 1 0 2 3 1 2 4 17 24 2 7 5 4 4 2 2 1 1 1 1 1 3 3 4 4 12 2 1 1 5 8 5 5 7 3 2 4 3 3 5 3 7 1 2 1 1 2 3 3 2 6 14 3 2 4 2 3 3 3 6 9 8 14 7 5 3 1 2 2 2 1 1 2 1 4 15 4 5 7 3 4 41 15 3 10 100 74 33 3 5 8 1 2 2 2 1 1 3 3 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 2 1 2 2 2 3 4 6 4 25 46 29 8 7 5 4 2 4 4 8 11 28 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 ddd 1H J 14 35 84 | 74 74 m 2H | 74 73 td 1H J 15 86 | 73 72 tdd 1H J 14 39 86 | 72 71 dt 2H J 10 83 | 71 70 ddd 1H J 14 81 97 | 28 27 m 4H | 20 19 p 2H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c(N2CCOCC2)nc(Cc2cccc(Cl)c2)[nH]c1=O | ir: 5 3 2 6 7 9 5 22 37 16 6 2 1 4 4 38 2 2 2 2 8 27 16 3 5 6 11 25 17 6 14 5 22 8 20 11 18 12 3 5 6 21 8 2 6 23 14 47 10 6 17 26 2 0 2 5 3 1 2 2 1 2 1 2 2 5 7 27 16 5 2 1 27 14 7 7 2 3 3 10 7 3 3 2 2 5 32 11 3 1 2 3 1 2 4 3 2 9 11 10 19 7 4 2 1 1 2 2 1 1 3 13 16 2 3 2 2 4 5 4 6 5 4 6 11 4 10 6 2 1 3 1 0 3 7 14 3 3 5 55 5 36 14 1 0 6 7 0 8 100 4 68 46 47 38 9 3 2 2 6 3 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 2 3 45 3 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 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 2 2 2 4 6 5 3 2 4 4 7 4 14 43 8 35 82 11 6 7 4 4 7 9 10 52 28 84 25 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 2H | 73 72 tt 1H J 8 14 | 72 71 ddq 1H J 10 31 57 | 39 38 d 2H J 9 | 38 38 m 4H | 37 37 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1nnc2c3c(Cl)csc3ncn12 | ir: 3 2 1 3 4 2 2 3 4 9 22 29 7 4 3 4 9 5 4 4 3 3 2 3 3 2 2 2 2 2 3 13 16 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 2 3 7 7 24 25 100 100 37 5 4 3 2 3 4 16 11 6 6 2 2 2 2 2 2 3 3 3 3 7 5 2 2 2 3 2 2 3 3 2 2 3 3 2 12 18 4 2 2 2 4 5 6 5 41 9 4 4 12 1 5 4 3 2 2 3 2 1 5 8 8 2 24 24 3 7 14 5 2 3 4 11 2 2 22 28 2 2 4 11 34 29 3 2 6 3 5 4 1 2 17 4 2 3 27 4 4 4 4 3 40 17 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 2 2 3 2 2 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 5 7 3 7 3 9 19 23 17 3 0 5 19 12 21 4 2 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 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1; 1HNMR: 93 93 s 1H | 74 74 s 1H | 34 34 dq 1H J 64 129 | 14 14 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nn(-c2ccccc2OC)c(N)c1C#N | ir: 9 6 11 13 9 8 4 3 3 15 17 10 8 7 8 5 4 2 1 2 2 2 1 1 2 1 1 3 1 1 1 1 1 1 1 1 1 2 7 10 7 9 10 18 9 4 2 7 3 3 1 1 1 1 1 1 1 1 1 2 1 1 2 3 0 1 1 2 6 5 1 1 1 5 4 2 1 0 0 1 0 0 2 3 2 1 0 1 1 7 1 2 5 1 3 1 2 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 0 0 0 1 1 0 4 5 1 1 0 0 1 10 15 2 3 3 12 1 1 0 16 2 1 1 1 3 7 8 1 0 0 1 1 1 1 3 22 22 4 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 1 1 1 0 1 1 1 2 4 2 4 18 11 2 1 1 0 1 1 0 1 0 0 0 0 1 0 0 1 47 100 3 0 1 1 0 0 0 0 0 2 24 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; 1HNMR: 74 74 dd 1H J 14 73 | 74 73 td 1H J 12 72 | 72 72 td 1H J 14 71 | 70 70 dd 1H J 12 71 | 39 39 s 2H | 28 27 m 4H | 13 13 t 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccccc1S(=O)(=O)n1cc(C=O)cc1-c1ccccc1 | ir: 5 2 3 2 3 1 3 3 3 8 9 17 8 13 9 5 11 3 3 13 30 24 7 8 1 2 1 1 0 1 4 13 2 12 4 2 4 4 8 13 1 23 63 39 4 1 1 1 1 1 1 1 1 0 0 1 1 1 1 3 9 1 2 3 7 15 11 6 6 13 5 1 3 5 2 4 1 3 3 4 2 3 40 43 12 8 23 13 2 2 1 1 1 1 9 2 1 1 1 2 5 18 18 2 5 1 2 2 1 3 12 52 15 6 2 4 8 3 2 2 3 2 1 1 1 1 2 19 29 2 0 5 34 5 3 21 21 2 1 3 2 4 10 23 81 8 6 4 4 5 5 6 1 0 1 1 1 1 1 1 4 4 1 1 1 1 0 1 1 0 0 1 0 0 1 0 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 6 1 0 1 1 0 0 1 1 0 1 3 1 0 5 12 4 100 37 20 31 8 4 1 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 100 s 1H | 81 80 dd 1H J 17 79 | 80 80 dd 1H J 14 76 | 76 76 m 3H | 76 75 td 1H J 15 77 | 74 74 m 4H | 69 68 d 1H J 17 | 39 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cn(C)c2ccccc12 | ir: 0 2 1 2 3 1 0 2 3 2 1 2 3 1 0 5 2 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 2 1 2 2 1 1 2 4 10 100 10 3 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 1 9 6 3 2 3 5 4 4 14 27 9 3 3 5 21 19 3 3 1 1 3 4 1 1 2 2 1 1 3 3 1 1 3 2 2 2 5 6 1 38 10 1 2 3 3 13 2 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 3 6 19 7 3 4 3 1 0 2 3 1 0 3 36 20 2 2 3 2 6 27 3 3 1 2 4 3 2 5 12 6 1 2 2 1 8 5 2 1 1 3 2 0 2 2 1 0 1 3 1 1 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 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 3 1 3 3 2 1 1 3 2 1 2 4 4 6 4 6 5 9 39 52 21 17 24 11 3 3 2 3 3 2 3 2 3 2 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 77 77 dd 1H J 13 70 | 74 73 m 1H | 72 72 ddd 1H J 14 71 83 | 72 71 td 1H J 11 71 | 70 70 d 1H J 9 | 37 37 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Nc1nc(Cl)cc2nccnc12)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 | ir: 4 3 2 6 9 8 6 6 4 7 7 7 9 6 0 100 13 16 14 6 11 19 5 3 3 3 4 3 3 3 4 31 7 4 3 3 2 3 4 3 3 3 3 3 2 3 3 2 2 3 2 2 7 11 3 3 3 3 3 4 4 14 6 3 4 4 7 7 28 4 3 7 9 2 3 5 3 3 4 4 7 4 3 4 6 7 3 3 7 5 3 3 3 3 3 3 3 2 3 5 4 4 4 3 3 3 3 3 3 5 10 15 8 7 3 4 4 6 17 28 9 11 7 9 4 4 8 9 3 6 8 6 7 14 3 3 3 3 4 4 15 21 5 5 9 3 2 3 3 1 4 48 8 9 4 2 2 8 6 1 2 6 50 34 4 4 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 3 3 3 3 2 3 3 4 3 3 4 3 5 7 5 7 4 3 13 8 3 3 3 3 2 3 3 3 2 3 3 2 2 3 3 4 2 4 4 4 4 5 13 24 10 9 5 3 3 3 3 3 3 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 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; 1HNMR: 89 89 d 1H J 35 | 86 85 d 1H J 35 | 76 75 s 1H | 64 64 d 1H J 90 | 42 41 dp 1H J 67 90 | 40 39 m 2H | 39 38 m 2H | 37 36 m 3H | 15 14 s 8H | 13 13 dd 3H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1cc(C(C)C)cc(Br)c1O | ir: 3 27 2 1 3 1 0 1 1 1 0 1 2 1 1 3 2 1 1 1 2 2 2 3 2 11 2 2 2 1 3 3 3 3 2 3 2 2 4 6 4 1 1 2 1 1 1 2 1 0 1 2 5 1 3 1 2 1 1 2 1 5 3 8 3 2 3 10 4 2 4 14 13 4 2 3 2 1 5 3 1 2 3 89 22 2 1 3 7 10 35 25 6 2 3 1 1 1 2 2 0 3 2 1 1 2 7 6 7 1 2 1 1 1 1 2 4 4 7 5 2 2 2 1 3 3 2 2 3 2 2 3 3 4 1 3 18 8 6 2 2 2 1 1 0 1 2 6 2 1 1 0 0 1 1 1 1 1 1 1 1 5 1 0 1 1 1 0 2 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 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 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 3 10 6 4 12 8 5 19 34 8 4 7 3 3 5 12 100 13 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 73 73 dd 1H J 9 22 | 70 69 dq 1H J 9 18 | 59 58 ddt 1H J 78 101 168 | 55 54 s 1H | 51 50 m 1H | 50 49 m 1H | 33 32 m 2H | 31 29 dtt 1H J 9 66 132 | 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. |
COc1c(NCCNc2ccc(C(=O)O)cn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 | ir: 3 4 7 4 7 5 2 7 9 5 6 5 8 10 14 13 11 13 14 24 49 77 47 27 7 12 6 8 10 10 8 4 6 8 8 19 34 7 6 11 3 5 9 6 3 5 4 5 4 3 15 7 11 18 12 3 6 5 3 3 3 3 3 2 3 7 3 4 2 5 8 4 7 5 4 6 34 34 6 18 7 5 4 4 3 5 6 5 13 10 8 4 3 5 5 7 6 9 3 2 7 3 3 3 9 4 3 3 7 14 7 4 6 8 5 15 20 6 8 8 6 5 4 13 10 6 11 4 4 4 7 4 5 3 6 3 3 2 2 6 7 3 3 5 38 15 29 6 7 5 10 31 17 4 7 5 6 9 9 18 8 26 39 23 3 7 3 0 2 4 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 4 2 2 3 2 2 3 2 3 3 2 3 9 4 2 3 4 6 7 8 8 12 9 5 5 2 4 11 44 14 4 4 4 2 1 5 20 25 6 3 4 6 15 23 49 36 16 5 10 100 12 5 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; 1HNMR: 87 86 d 1H J 18 | 86 86 d 1H J 20 | 80 80 dd 1H J 18 81 | 69 68 d 1H J 80 | 65 64 m 3H | 63 62 q 1H J 47 | 41 40 pd 1H J 16 62 | 38 38 s 3H | 38 37 q 2H J 48 | 36 36 q 2H J 49 | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1N1CCN(CCCc2cc(-c3ccc(F)cc3)no2)CC1 | ir: 1 2 2 1 1 1 2 1 1 2 1 1 1 2 3 5 7 4 1 1 0 1 1 0 1 1 1 1 2 5 1 1 2 5 1 2 2 4 1 2 2 5 33 18 3 2 5 2 1 1 1 1 1 3 4 15 4 8 3 4 3 3 1 4 4 3 3 1 6 23 6 16 22 5 4 3 2 2 2 5 22 10 27 3 10 8 11 2 2 1 1 1 1 4 3 1 4 2 2 6 4 5 6 2 2 1 0 1 1 1 1 1 2 4 3 3 2 3 1 2 3 1 7 1 1 4 1 4 2 2 3 1 1 1 2 3 1 7 13 11 3 4 3 3 5 8 5 22 16 18 9 4 2 1 2 12 6 1 1 1 2 0 1 1 3 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 2 1 1 1 2 2 1 1 3 2 7 7 14 24 100 41 13 9 9 2 1 2 2 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 72 71 m 2H | 70 69 ddd 1H J 15 72 84 | 69 69 m 2H | 69 68 dd 1H J 16 72 | 63 63 t 1H J 9 | 39 38 s 2H | 30 30 m 4H | 29 28 td 2H J 8 85 | 28 27 m 4H | 25 24 t 2H J 61 | 19 18 tt 2H J 61 85 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc(C[C@H](N)C#N)cc1 | ir: 5 1 0 2 1 1 1 1 1 1 1 2 1 1 1 1 1 0 0 1 1 1 2 2 4 1 1 1 0 0 1 1 1 1 1 1 1 1 2 1 1 0 0 1 1 1 1 1 1 1 1 2 1 1 4 13 8 4 1 1 3 29 27 15 1 1 1 2 2 3 1 2 12 8 6 9 16 8 5 1 8 7 2 1 1 1 2 5 4 2 1 0 1 0 1 1 1 2 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 2 3 3 6 2 3 2 2 1 2 2 4 9 4 3 1 3 4 9 100 39 17 3 0 1 2 0 0 1 1 0 0 1 1 7 6 2 1 1 1 1 1 0 0 0 0 0 0 3 1 0 0 1 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 3 2 5 1 11 19 6 2 2 1 1 2 1 1 1 2 2 4 12 33 13 8 4 3 1 2 6 77 73 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 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 dq 2H J 9 86 | 69 68 m 2H | 47 46 hept 1H J 57 | 41 40 p 1H J 53 | 33 32 d 2H J 55 | 31 31 ddt 1H J 9 52 141 | 29 28 ddt 1H J 9 53 141 | 13 13 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCCN1c2ccccc2N(c2ccc(Cl)cc2)S1(=O)=O | ir: 1 1 0 2 2 2 2 2 4 7 12 7 5 7 5 6 7 2 1 2 3 5 4 1 2 1 1 1 1 1 2 1 1 2 1 2 2 1 1 2 2 6 14 54 8 4 10 8 6 1 1 2 4 5 6 9 13 3 2 2 21 3 8 2 1 4 4 11 2 10 1 2 5 8 31 13 4 2 2 16 10 1 1 2 0 0 8 100 61 5 1 2 1 1 2 5 4 4 4 2 2 1 1 1 1 1 1 1 6 10 2 4 7 3 7 24 9 5 4 2 3 1 3 3 4 1 2 1 5 4 2 1 1 1 1 2 3 1 16 2 1 1 1 4 6 4 3 2 21 2 3 4 3 2 1 1 1 1 1 1 1 1 8 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 5 14 22 15 2 3 3 2 2 1 1 1 1 1 2 1 1 1 2 2 4 16 9 5 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 m 2H | 74 73 m 3H | 73 72 m 3H | 41 41 t 2H J 66 | 30 29 td 2H J 40 66 | 25 25 d 3H J 49 | 22 21 dtd 1H J 40 49 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOCC(C)(C)Oc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1 | ir: 3 3 2 1 1 3 6 3 2 2 4 4 2 2 1 3 3 1 3 23 18 6 9 2 4 2 2 2 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 2 6 3 5 37 5 3 25 43 40 12 8 6 7 13 7 10 9 7 2 5 11 5 5 16 6 2 3 5 3 1 4 3 1 1 1 1 2 1 1 2 8 6 2 2 4 16 3 2 5 5 8 4 1 2 2 4 2 2 1 4 1 2 2 2 4 4 2 3 3 3 2 2 6 9 2 5 8 14 4 6 15 21 7 13 9 5 4 54 3 2 3 0 0 1 7 5 1 1 2 2 2 17 22 3 2 2 4 2 6 12 13 33 10 4 1 3 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 4 6 5 2 3 2 2 1 1 1 2 2 5 6 16 20 9 25 100 17 3 2 2 2 2 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 1 1 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 73 72 dq 2H J 9 77 | 71 71 s 1H | 69 68 m 2H | 53 53 d 2H J 9 | 36 36 s 2H | 35 34 t 2H J 48 | 16 15 qt 3H J 47 79 | 15 14 s 8H | 14 14 s 5H | 9 9 t 3H J 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC(C)CCC(=O)O | ir: 3 3 3 4 3 4 7 7 5 5 5 7 5 8 4 5 6 5 7 10 20 100 48 18 19 9 5 5 3 3 3 4 3 3 3 3 4 4 3 5 3 3 4 3 5 4 4 6 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 12 16 13 8 8 4 4 4 4 4 5 6 3 3 3 3 3 3 3 3 5 4 4 5 4 3 4 4 4 4 5 5 4 4 6 5 6 7 7 9 9 9 5 7 7 6 3 4 3 4 3 3 4 5 3 3 3 4 4 4 4 3 4 4 5 11 16 8 4 7 4 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 6 3 4 4 3 4 4 5 4 7 9 10 4 2 4 5 3 2 4 6 5 0 78 65 7 7 3 2 4 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 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; 1HNMR: 24 23 dt 1H J 82 154 | 23 22 m 1H | 18 17 dtd 1H J 75 86 132 | 16 14 m 2H | 14 11 m 7H | 9 9 t 5H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(I)cccc1-2 | ir: 3 3 2 3 2 2 1 2 2 2 3 3 6 2 3 14 5 14 9 2 2 3 6 3 2 2 2 2 5 2 2 2 2 2 2 2 2 2 5 8 10 8 17 5 54 14 24 56 5 6 4 1 3 4 4 2 6 2 4 17 8 63 17 5 5 6 2 1 2 3 2 2 3 5 2 3 9 4 3 2 2 3 2 2 3 8 3 3 4 3 25 3 8 4 1 2 3 3 9 6 39 3 5 11 7 8 6 16 8 39 4 10 7 6 1 13 17 16 11 18 15 6 9 11 12 6 9 10 20 12 14 15 4 3 3 3 3 4 18 2 69 4 3 3 3 15 5 4 2 2 2 4 10 1 1 2 2 2 2 2 2 13 11 2 2 3 0 8 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 4 2 3 4 5 12 4 6 6 4 7 5 6 6 9 18 7 13 100 14 18 17 27 46 10 5 2 2 3 3 2 2 2 2 2 1 2 2 2 2 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 81 81 s 1H | 78 78 dd 1H J 12 72 | 76 76 dd 1H J 11 64 | 74 74 dd 1H J 64 71 | 49 49 ddd 1H J 19 40 59 | 39 38 dddd 1H J 15 33 48 121 | 38 37 m 1H | 23 23 m 1H | 22 21 m 1H | 21 20 m 2H | 16 16 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ncc(NC(=O)c2nc(-c3cc(F)ccc3O)sc2N)c1N1CCC[C@@H](N)CC1 | ir: 4 3 3 8 4 5 3 10 18 19 10 15 18 9 16 10 9 7 13 6 10 4 6 12 7 4 3 3 6 8 5 11 21 7 7 3 3 4 2 3 3 2 2 2 2 4 2 3 3 2 3 6 5 1 100 14 16 15 23 25 41 23 11 15 7 0 8 16 9 35 17 9 6 36 52 62 36 18 10 15 24 15 6 7 17 8 6 11 4 5 4 8 5 11 11 41 9 7 7 11 25 15 4 7 6 5 7 9 16 11 4 25 7 25 8 12 19 6 6 10 10 8 7 41 11 16 28 27 28 21 16 37 34 32 25 56 17 6 4 7 5 2 11 16 10 5 14 9 6 6 4 2 3 3 4 6 2 2 2 16 4 2 2 2 2 2 11 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 2 2 3 3 4 7 6 6 3 20 4 6 6 4 3 4 9 32 5 5 7 21 23 26 31 25 34 28 8 9 5 38 22 21 24 14 6 4 4 3 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 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 1 1 1 2; 1HNMR: 89 89 s 1H | 88 88 s 1H | 76 76 s 1H | 73 71 m 2H | 69 69 dd 1H J 46 94 | 64 64 s 2H | 39 39 s 2H | 36 35 dt 1H J 81 119 | 35 34 ddd 1H J 79 86 121 | 34 33 m 2H | 28 27 m 1H | 19 17 m 3H | 17 16 m 4H | 16 15 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cc(N)ccc1N1CCC(CCO)CC1 | ir: 2 2 4 8 7 11 16 6 2 2 2 2 1 3 6 2 2 1 1 1 0 1 1 1 1 1 1 1 3 4 1 3 1 1 2 0 2 2 2 4 1 3 1 0 0 1 1 0 0 1 1 1 2 5 14 5 1 1 1 1 1 2 1 1 2 1 2 3 5 4 1 0 1 1 0 1 1 1 1 3 18 4 1 2 2 4 5 4 12 7 18 5 8 4 6 5 6 5 4 2 1 1 1 3 2 3 2 1 3 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 3 1 1 1 2 1 1 4 3 5 12 100 34 7 0 1 1 4 38 3 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 1 2 1 2 1 2 1 3 2 2 3 6 2 3 20 5 2 1 1 2 1 25 8 2 2 1 0 1 1 1 0 1 8 15 1 1 1 0 0 1 1 1 2 2 49 89 3 2 3 0 0 1 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 70 70 d 1H J 21 | 69 68 d 1H J 77 | 68 67 dd 1H J 22 77 | 45 45 s 2H | 36 36 q 2H J 57 | 35 34 ddd 2H J 56 83 122 | 33 32 ddd 2H J 57 84 121 | 23 22 t 1H J 61 | 20 19 ddt 2H J 54 84 124 | 17 16 ddt 2H J 54 82 123 | 16 15 ddp 1H J 52 62 77 | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC(O)c1cc2ccccc2[nH]1 | ir: 3 4 5 8 5 11 4 2 2 2 2 1 5 3 4 1 1 2 1 3 1 1 1 1 1 1 1 1 4 2 7 1 1 3 2 1 1 1 1 0 1 4 2 1 1 1 2 2 5 1 1 1 2 1 1 1 0 1 1 1 1 1 2 3 5 2 1 1 1 1 1 1 1 3 1 2 1 1 5 4 2 15 7 15 11 4 4 7 2 1 1 1 1 1 1 3 7 1 1 1 1 1 4 4 1 0 0 1 1 2 2 2 2 1 1 1 1 1 0 1 2 7 13 2 1 2 5 2 1 1 1 0 0 1 2 5 0 0 0 0 1 0 5 1 1 0 0 1 0 0 0 0 0 0 1 1 1 9 2 1 0 1 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 2 2 2 1 0 1 2 3 21 13 3 6 1 1 2 0 14 100 2 1 2 1 0 1 1 0 0 1 1 1 1 1 1 4 13 8 9 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 ddd 1H J 13 24 77 | 74 74 m 1H | 72 71 dtd 2H J 15 74 207 | 66 66 dd 1H J 7 22 | 61 60 td 1H J 7 38 | 53 53 d 2H J 37 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1c(Cl)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 | ir: 16 10 9 25 24 27 16 23 23 26 15 9 9 9 7 6 11 4 2 6 7 4 5 7 6 4 3 4 3 2 1 5 3 1 2 5 4 2 3 4 3 1 2 3 3 1 2 3 3 1 2 5 3 0 3 4 2 0 3 7 3 1 2 4 4 2 4 21 17 9 8 8 8 7 13 10 9 10 12 6 4 3 5 6 13 14 21 18 17 29 89 100 19 23 22 7 5 5 4 8 13 6 2 6 5 4 6 5 5 5 4 3 2 2 1 2 3 2 3 2 6 3 3 2 2 2 3 2 2 2 3 6 4 4 11 7 3 4 9 2 1 2 2 1 2 2 2 1 8 4 2 3 2 17 10 10 2 2 2 1 2 2 2 2 2 2 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 2 1 3 2 2 3 3 3 2 3 3 2 2 3 9 5 5 9 12 6 3 6 9 6 6 8 3 9 10 81 76 34 4 3 3 2 2 2 3 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 79 79 s 1H | 72 72 s 1H | 60 59 dt 1H J 11 49 | 55 55 d 1H J 53 | 54 53 t 1H J 45 | 52 52 d 1H J 46 | 46 46 qd 1H J 8 53 | 42 41 dddd 1H J 13 27 34 55 | 40 40 qt 1H J 11 34 | 38 38 dddd 1H J 18 36 46 123 | 36 35 dddd 1H J 17 35 44 121 | 27 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)O[C@@H]1CC(=O)N(C)C1=O | ir: 13 8 7 10 10 7 6 7 7 6 6 7 8 9 7 7 7 8 7 8 7 11 8 7 7 6 6 7 8 8 6 9 13 8 7 8 8 18 16 9 7 7 7 7 7 6 7 7 7 7 13 9 7 5 8 9 6 6 6 7 6 7 7 7 6 6 7 7 7 11 8 8 9 10 7 7 7 6 7 7 6 8 9 7 7 12 11 8 7 8 10 9 7 6 7 7 6 6 7 7 6 7 7 7 6 6 7 6 6 9 8 7 6 9 8 7 7 9 21 18 7 8 9 9 7 7 8 8 7 7 7 9 7 17 15 6 6 7 7 6 6 8 8 6 8 30 46 15 8 10 9 1 100 0 4 10 9 5 6 9 10 8 6 7 6 6 6 7 6 6 6 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 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 7 7 8 7 7 7 9 7 7 7 9 11 13 8 7 8 7 9 8 9 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 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: 62 60 m 3H | 60 59 dd 1H J 29 48 | 32 31 s 2H | 30 29 dd 1H J 28 155 | 28 27 dd 1H J 48 156 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1nccnc1N1CCN2[C@@H](CCC[C@@H]2C#Cc2cccc(Cl)c2)C1 | ir: 1 1 1 0 0 1 2 4 38 4 1 1 0 2 1 0 1 15 3 1 1 0 0 0 0 0 0 1 7 3 1 0 0 5 2 0 0 1 0 0 3 5 1 1 2 0 1 7 5 3 1 0 1 1 0 0 0 0 0 0 0 1 0 0 2 0 1 6 4 2 0 2 1 1 7 0 2 2 2 0 1 1 1 24 18 1 4 5 2 2 25 1 1 3 0 1 0 0 1 2 1 5 8 1 3 1 0 0 0 1 0 0 1 2 1 2 3 7 3 26 2 2 2 0 1 4 1 1 1 2 0 0 1 0 0 3 0 1 1 1 14 0 0 0 0 0 3 0 0 1 1 3 0 3 2 1 1 0 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 0 1 6 2 4 100 17 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; 1HNMR: 84 84 d 1H J 29 | 80 79 d 1H J 31 | 74 74 t 1H J 21 | 74 73 m 2H | 74 73 m 1H | 42 41 dd 1H J 24 121 | 40 39 dd 1H J 51 121 | 39 37 m 2H | 34 33 m 2H | 33 32 ddd 1H J 40 60 108 | 29 28 tq 1H J 26 53 | 20 18 m 2H | 18 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cncc(COn2ccnc2)c1 | ir: 1 2 1 1 0 2 3 5 3 1 1 1 1 2 3 2 2 1 1 0 0 1 1 0 0 1 1 1 3 15 6 5 11 2 0 2 2 0 0 6 17 24 8 2 1 0 0 1 2 3 6 13 7 9 14 7 12 10 5 2 4 3 3 16 12 11 10 1 4 2 2 1 1 1 1 1 0 1 1 3 2 6 12 10 7 4 7 8 15 18 43 17 35 6 2 7 6 16 31 30 16 8 4 9 21 13 6 2 0 1 1 0 1 1 1 2 2 5 4 5 8 5 5 3 2 4 3 2 6 8 5 4 3 4 1 1 1 0 1 0 1 1 1 1 1 1 2 8 11 4 3 0 1 2 1 1 1 0 0 0 0 0 0 0 0 1 1 4 5 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 2 2 2 3 1 2 2 5 7 16 15 21 43 28 100 32 46 11 5 5 2 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 ddd 1H J 14 21 42 | 84 84 dq 1H J 10 21 | 78 78 t 1H J 17 | 77 76 dtt 1H J 9 19 76 | 76 75 dd 1H J 42 77 | 75 74 dd 1H J 16 40 | 73 72 dd 1H J 17 40 | 51 51 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(C)SCC(=O)O | ir: 1 1 2 2 1 1 2 1 1 3 2 4 3 3 2 1 1 2 3 11 8 74 45 11 6 3 2 2 1 1 1 2 2 1 0 1 1 1 1 5 4 2 4 5 2 7 3 3 2 1 1 1 1 0 1 1 1 0 1 1 1 0 0 10 3 0 3 4 1 0 1 3 4 4 21 7 3 6 22 12 1 1 2 2 1 3 3 4 7 1 2 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 2 2 2 0 2 3 5 1 4 7 4 2 2 2 2 1 1 1 1 0 1 1 1 0 1 1 1 2 3 9 27 6 4 2 1 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 2 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 6 16 3 1 2 1 1 1 1 1 1 6 5 100 61 14 6 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 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; 1HNMR: 46 46 q 1H J 43 | 37 37 dq 1H J 58 115 | 36 34 m 2H | 34 33 d 1H J 163 | 14 13 d 3H J 44 | 13 12 t 3H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2cccc(Nc3nc(-c4cccnc4)cs3)c2o1 | ir: 6 4 3 4 3 4 3 2 2 3 2 9 3 3 14 5 2 2 2 2 8 31 15 12 5 6 5 4 4 2 2 2 2 2 2 6 14 4 3 3 2 3 2 2 2 1 2 6 23 15 3 2 1 2 1 1 4 2 2 1 2 3 5 9 3 2 2 2 3 4 3 1 1 2 1 1 9 9 8 2 3 2 2 2 1 1 2 5 6 2 5 6 4 2 4 2 3 2 3 7 4 3 2 2 2 6 2 4 6 2 1 3 12 5 1 2 2 1 1 2 1 3 2 2 2 3 3 5 2 1 1 7 1 3 8 2 2 1 3 4 12 5 100 9 5 2 1 5 21 14 2 6 58 15 4 0 1 2 2 6 7 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 5 3 2 3 2 6 6 22 36 38 6 8 4 2 3 2 1 1 2 2 1 1 2 2 2 3 2 1 2 9 3 19 33 35 4 2 1 2 1 1 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; 1HNMR: 92 92 s 1H | 90 90 d 1H J 20 | 87 86 dd 1H J 17 48 | 82 81 dt 1H J 18 84 | 75 74 m 2H | 73 73 t 1H J 92 | 71 71 s 1H | 71 71 ddd 1H J 11 21 90 | 65 64 dd 1H J 11 20 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1ncc2c(NC(=O)c3cccc(C)n3)cc(Br)cc21 | ir: 3 2 3 1 2 5 3 3 4 3 7 5 7 7 4 2 4 1 2 1 1 3 4 5 4 3 2 2 11 5 2 4 6 8 25 22 4 3 3 5 13 19 22 100 9 8 5 7 7 2 1 1 2 2 2 2 1 2 1 1 2 3 4 5 9 3 14 2 17 5 7 7 2 2 1 1 4 5 2 2 1 8 6 6 8 2 1 1 2 1 1 1 9 6 2 2 3 10 4 8 3 4 1 1 2 1 1 1 2 2 6 6 11 5 1 2 3 2 1 2 3 2 2 2 2 5 18 4 4 10 2 2 3 2 8 4 10 42 8 3 2 1 3 5 5 9 24 9 2 2 4 7 4 4 3 12 16 1 2 4 16 24 7 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 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 2 2 1 1 2 2 3 1 2 2 2 2 2 2 1 8 3 12 18 59 7 4 3 2 3 2 1 1 2 1 1 1 2 2 1 4 2 2 1 2 2 5 31 67 26 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 | 80 80 d 1H J 22 | 78 78 dd 1H J 12 76 | 77 76 t 1H J 76 | 76 76 d 1H J 23 | 74 73 m 1H | 43 42 q 2H J 51 | 25 25 d 3H J 7 | 15 15 t 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C | ir: 2 6 17 10 6 2 1 5 5 7 5 4 80 9 4 3 16 3 3 3 1 2 8 9 2 2 1 5 5 7 4 2 2 4 2 1 1 2 14 5 4 3 2 7 23 6 4 1 34 6 4 6 4 5 8 14 8 2 15 9 19 4 11 9 6 42 29 18 52 7 3 1 3 2 12 4 5 3 2 9 3 2 2 2 3 8 7 3 2 3 2 2 2 2 1 2 6 4 8 5 4 5 3 7 3 3 2 11 23 32 8 3 5 3 18 37 13 9 7 15 7 5 7 14 10 51 19 2 4 48 100 16 8 6 3 2 2 2 3 2 2 2 15 2 1 3 3 0 0 12 57 79 11 8 1 3 2 0 1 2 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 2 2 2 3 2 2 2 4 4 11 34 46 33 20 34 14 4 4 3 1 2 3 2 3 4 3 2 1 2 8 12 11 41 74 4 2 2 2 3 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 69 68 ddt 1H J 8 17 90 | 68 67 m 2H | 59 59 s 2H | 43 43 d 2H J 9 | 34 34 t 2H J 54 | 28 27 td 2H J 42 53 | 25 25 d 3H J 49 | 22 22 qt 1H J 42 49 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1c2ccccc2CC1N1CCCC1 | ir: 1 1 4 2 1 1 1 2 5 1 1 3 1 2 2 3 1 1 5 8 2 1 2 6 1 1 3 1 1 0 0 2 4 2 1 0 0 1 2 2 10 58 7 1 2 5 4 1 1 0 2 0 1 3 4 2 5 7 1 1 3 1 1 3 3 1 1 3 4 1 1 0 0 0 1 1 1 1 2 1 4 3 6 4 3 3 3 9 14 8 8 8 16 3 3 1 2 3 7 4 2 2 1 1 2 1 3 2 8 2 4 4 6 1 3 1 1 1 2 1 2 3 2 8 5 4 3 2 9 4 4 3 2 1 1 1 5 22 2 2 2 6 2 1 1 1 5 36 39 27 2 1 5 1 1 0 0 0 1 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 1 2 3 2 2 2 8 12 8 100 13 5 2 2 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 d 1H J 82 | 73 73 dt 1H J 10 20 | 72 71 m 5H | 51 50 m 1H | 37 36 m 2H | 35 34 dt 1H J 60 71 | 30 29 m 4H | 29 28 m 2H | 27 26 m 3H | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nn2c(c1C)C(=O)NCC2 | ir: 4 2 2 1 1 2 11 9 22 6 6 6 17 5 1 1 2 1 3 1 6 10 5 24 12 20 7 11 2 1 6 1 7 5 3 1 1 2 1 1 5 5 11 20 17 6 3 4 2 3 2 0 1 2 1 2 2 8 2 2 6 2 2 1 1 1 1 1 13 5 1 1 3 3 4 3 3 5 7 2 2 1 1 0 1 1 0 0 1 1 1 0 2 1 2 1 7 1 0 1 1 1 0 1 2 4 31 6 5 2 25 9 4 2 6 3 3 3 15 7 4 3 6 14 7 5 5 7 11 4 2 4 5 1 0 2 2 0 3 12 4 15 1 1 1 0 0 1 1 0 1 10 2 0 1 5 3 100 41 4 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 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 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 2 1 1 2 2 2 3 2 2 1 2 3 3 3 23 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 2 5 5 26 50 27 7 7 11 5 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 60 59 t 1H J 37 | 44 43 q 2H J 64 | 43 42 m 2H | 38 37 m 2H | 26 26 s 2H | 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. |
CCCCCc1nc(C(F)(F)F)ccc1CN | ir: 11 15 11 8 7 8 9 9 8 9 8 8 8 9 11 8 10 9 10 9 8 8 8 8 8 8 9 8 8 8 8 7 7 8 8 8 8 10 13 11 17 12 29 9 8 11 9 8 8 10 10 11 13 61 25 11 10 13 11 15 49 17 12 5 9 14 8 0 100 7 12 13 8 10 13 11 9 10 10 15 28 10 9 9 8 8 9 9 8 8 20 11 10 9 10 9 8 10 31 15 9 16 9 8 8 8 13 11 9 8 9 9 9 15 20 10 9 9 9 13 14 16 12 9 10 10 12 18 11 10 13 12 11 23 27 13 14 12 14 25 12 8 10 9 8 9 11 9 9 8 12 27 8 8 8 8 8 8 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 8 9 9 9 8 10 9 8 9 9 9 18 12 10 11 22 18 9 8 8 9 8 8 8 8 8 9 10 10 12 33 37 13 10 10 10 12 37 16 10 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8; 1HNMR: 75 74 m 2H | 40 39 td 2H J 6 70 | 28 28 t 2H J 76 | 18 17 p 2H J 76 | 16 15 t 2H J 70 | 15 13 m 5H | 9 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(CC2(O)CCN(CC3CCc4cc(OCc5ccccc5)ccc4C3=O)CC2)cc1 | ir: 1 2 1 2 2 7 2 4 11 4 8 5 2 3 3 3 1 3 2 5 2 2 1 1 3 3 8 5 2 2 7 3 2 1 0 1 1 4 9 8 50 6 3 2 6 2 4 3 2 5 1 1 5 6 7 16 4 1 2 1 1 3 2 4 5 9 18 5 5 20 2 3 2 1 6 31 4 20 7 3 4 6 1 4 11 4 2 2 2 4 4 8 20 4 6 22 6 10 3 6 3 5 3 2 4 8 2 3 2 2 1 3 2 1 2 2 4 7 5 3 11 5 7 5 3 6 9 4 2 6 3 3 5 3 2 6 11 2 1 1 1 1 2 7 3 2 2 9 12 3 2 4 18 1 22 1 1 1 1 1 1 1 3 3 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 2 3 5 2 3 2 2 3 3 3 3 13 8 12 100 22 3 7 3 3 4 5 54 2 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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; 1HNMR: 80 79 d 1H J 87 | 74 74 m 2H | 74 73 m 2H | 73 73 ddt 1H J 15 60 78 | 71 71 dt 2H J 8 69 | 71 70 dt 2H J 9 75 | 69 68 dd 1H J 22 86 | 68 67 dt 1H J 9 20 | 51 50 t 2H J 9 | 32 31 tt 1H J 53 68 | 31 31 s 1H | 30 27 m 8H | 27 26 ddd 2H J 37 64 123 | 24 23 d 3H J 10 | 21 20 m 1H | 19 18 ddd 2H J 38 65 130 | 18 17 m 1H | 16 16 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. |
COc1cc(OC)nc(C(F)c2ccccc2)n1 | ir: 1 1 2 1 1 1 2 1 2 3 2 1 1 1 1 1 1 2 2 2 2 4 4 3 4 3 5 8 4 4 8 7 15 26 20 4 16 32 47 9 35 12 41 7 4 4 3 4 1 2 1 0 2 2 1 0 1 2 1 2 2 2 3 20 13 42 22 6 10 34 21 18 5 9 4 3 2 3 2 2 2 2 1 1 2 1 1 2 7 8 1 1 1 1 1 1 2 3 1 1 3 2 3 1 6 1 1 1 2 1 1 1 2 1 1 3 3 2 3 2 5 2 1 3 3 2 2 4 6 2 2 3 3 2 9 7 11 2 1 2 1 2 9 32 100 44 26 5 2 1 2 5 4 0 1 13 22 81 2 3 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 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 1 1 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 2 2 2 2 3 4 4 7 8 20 43 28 22 9 5 2 2 1 1 2 2 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 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 0 1 1; 1HNMR: 76 75 m 2H | 75 74 td 2H J 10 77 | 74 73 m 1H | 64 64 d 1H J 9 | 63 63 d 1H J 7 | 59 59 s 1H | 40 40 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(N2CCC(CNCCNC(=O)OC(C)(C)C)CC2)ccc1=O | ir: 6 9 2 4 2 5 2 1 1 4 4 2 2 1 4 2 6 4 2 6 6 6 8 4 3 3 10 8 12 13 17 5 10 5 2 4 2 4 3 3 4 4 9 5 10 10 7 8 6 3 3 1 4 3 3 5 24 25 9 3 2 6 3 3 2 4 1 7 3 6 5 2 3 3 2 3 6 3 1 0 1 1 2 7 3 4 3 1 2 2 1 3 3 3 1 4 6 4 3 5 4 6 6 4 6 8 8 6 16 8 10 10 7 8 10 12 14 8 10 10 7 6 4 17 10 8 6 7 4 11 7 7 10 6 4 3 2 8 5 4 5 7 26 31 31 100 10 14 19 54 42 66 13 5 2 4 2 1 1 2 1 1 3 3 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 2 2 2 1 1 3 1 2 2 3 2 1 2 3 3 7 9 5 4 5 7 19 5 2 3 2 1 2 2 2 2 2 2 2 1 2 5 12 15 20 23 9 12 24 18 7 6 2 1 2 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 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; 1HNMR: 74 73 d 1H J 95 | 67 67 d 1H J 95 | 55 55 t 1H J 50 | 37 36 s 3H | 35 34 ddd 2H J 52 78 111 | 34 33 ddd 2H J 52 80 112 | 33 32 q 2H J 47 | 30 29 dt 2H J 47 55 | 28 27 p 1H J 54 | 27 26 dd 2H J 45 57 | 19 18 ddt 2H J 56 79 133 | 17 16 m 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2ccccc2)cc(C)c1C1C(=O)C2C3CCC(O3)C2C1=O | ir: 0 2 2 3 2 7 6 11 3 2 3 20 3 4 3 1 1 1 1 1 2 2 5 6 5 5 4 2 2 6 4 5 7 4 13 2 1 2 1 2 6 17 21 10 2 1 1 1 1 2 0 1 1 0 3 5 2 1 16 29 2 2 6 11 13 15 2 3 6 6 7 5 7 9 1 4 8 2 1 12 5 0 1 1 1 1 7 0 1 2 7 6 1 1 7 8 4 3 4 3 14 24 2 6 5 10 4 5 4 8 10 8 11 5 2 3 3 3 5 5 4 4 3 2 3 2 3 5 10 3 3 1 2 2 3 16 14 1 2 5 14 24 21 82 43 25 25 5 9 2 3 8 7 1 2 1 2 5 1 1 0 0 0 1 1 0 1 1 0 0 0 1 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 0 0 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 1 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 0 1 0 1 1 1 1 1 1 2 3 5 4 8 55 28 13 6 10 11 24 100 17 5 7 5 3 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 76 75 m 2H | 75 74 m 2H | 74 73 m 1H | 73 73 s 2H | 46 45 m 1H | 46 45 s 2H | 34 34 dd 2H J 13 22 | 23 23 s 6H | 21 20 m 2H | 18 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C1CCC(c2nc3c(Br)cccc3c(=O)[nH]2)CC1 | ir: 2 2 2 3 2 4 4 2 2 2 2 1 2 4 4 4 10 3 3 2 2 2 3 8 5 4 4 3 2 2 2 1 2 4 3 2 3 2 2 3 8 11 3 0 75 62 6 5 3 3 25 6 4 1 2 2 2 3 5 5 3 2 2 4 4 3 7 3 3 2 2 2 3 3 2 4 2 3 2 2 2 2 2 2 2 2 8 16 5 2 4 5 4 6 3 6 6 3 7 4 3 2 3 3 2 2 3 3 3 3 7 4 3 3 4 2 3 2 4 5 7 9 5 4 4 4 3 5 5 8 8 3 3 12 2 3 2 3 8 3 6 3 2 2 13 6 3 48 4 4 2 3 2 4 30 5 4 3 2 6 32 100 4 0 2 2 2 1 2 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 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 2 3 4 3 2 3 4 3 3 4 3 5 8 7 8 13 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 12 19 38 20 5 3 4 5 3 2 2 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 82 82 dd 1H J 15 75 | 78 78 dd 1H J 15 77 | 74 74 t 1H J 76 | 31 30 p 1H J 59 | 25 24 m 1H | 23 22 d 6H J 15 | 20 19 dddd 2H J 49 59 75 127 | 19 18 dddd 2H J 49 68 79 118 | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1nnc2cc(-c3cc(=O)n4ncc(C(N)=O)c4[nH]3)ccc21 | ir: 2 1 2 2 2 1 1 1 2 2 4 2 5 6 2 11 8 11 2 3 4 3 5 8 49 5 4 2 2 2 2 2 2 1 1 2 2 1 1 2 4 1 3 8 3 1 1 2 2 1 1 3 3 4 12 11 3 1 6 3 17 92 100 19 4 0 3 17 10 7 3 4 4 0 4 6 6 17 4 3 7 1 2 2 1 1 2 2 0 3 2 3 3 1 2 1 1 20 3 4 0 1 2 2 1 2 3 2 32 3 1 2 1 2 4 2 3 3 3 3 5 3 3 1 4 5 5 4 2 3 3 1 1 1 1 1 1 3 15 5 2 4 8 3 2 4 3 3 1 2 2 1 24 4 4 4 4 6 9 45 37 45 5 2 2 5 39 2 3 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 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 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 3 5 2 7 13 9 12 6 5 2 1 2 2 1 1 1 2 1 1 1 2 6 11 2 1 2 4 2 3 15 28 60 25 9 49 14 5 0 0 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 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; 1HNMR: 97 96 s 1H | 85 85 d 1H J 23 | 83 82 d 3H J 29 | 80 79 dd 1H J 21 94 | 78 78 d 1H J 95 | 59 59 s 1H | 43 42 q 2H J 55 | 16 16 t 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](c1ccccc1)N1CCn2nc(COc3ccccc3)cc2C1=O | ir: 4 2 1 2 3 1 3 1 3 1 1 2 2 5 5 4 3 2 1 3 2 1 1 2 2 2 1 2 2 3 5 10 6 2 2 5 1 1 2 5 23 86 27 7 27 9 17 4 2 1 1 1 1 1 1 2 2 4 2 8 2 1 2 2 4 3 3 11 10 12 4 5 4 4 2 3 4 3 3 3 2 1 1 3 3 2 1 1 2 4 2 2 2 1 1 2 3 1 3 2 1 1 1 1 1 1 2 1 0 1 10 3 2 4 3 2 3 4 2 3 6 4 7 4 5 3 3 6 4 14 6 2 2 4 8 42 17 5 3 2 1 7 46 24 16 7 3 3 2 2 2 7 16 25 3 1 1 2 3 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 2 3 3 7 8 7 19 100 43 18 15 5 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 3H | 73 73 s 4H | 70 70 tt 1H J 15 75 | 70 69 m 2H | 69 68 t 1H J 9 | 52 51 d 2H J 7 | 48 47 q 1H J 70 | 43 42 m 2H | 40 39 ddd 1H J 18 37 130 | 39 38 ddd 1H J 19 38 130 | 15 14 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CC(=O)[C@@H]1CCC(=O)N1C)=NO | ir: 4 7 12 11 82 63 93 23 71 100 47 18 11 17 13 9 8 9 42 26 9 18 13 14 7 10 10 4 4 9 10 4 4 11 11 6 5 10 10 2 4 11 11 5 13 21 12 3 10 17 28 25 27 15 8 2 7 11 5 3 6 11 8 2 9 15 9 13 14 23 10 5 8 16 6 5 11 14 29 23 26 12 5 6 9 9 3 6 13 14 17 11 19 11 19 41 82 28 4 8 15 9 4 5 17 32 8 6 19 15 4 7 16 11 11 11 20 19 22 23 27 12 7 20 22 12 5 13 13 11 30 15 25 12 14 11 10 6 9 9 28 38 2 24 24 33 9 8 30 24 27 9 7 2 3 9 7 1 4 9 6 0 4 9 5 0 4 10 5 0 5 10 5 0 5 9 4 0 6 9 4 1 6 9 4 1 6 8 3 2 6 8 3 2 7 8 3 2 7 7 2 3 7 7 2 3 8 7 2 3 8 6 2 4 8 6 1 4 9 6 1 4 9 5 1 5 9 5 0 5 9 5 1 5 9 5 1 5 9 4 1 6 8 4 3 7 8 4 2 7 8 3 2 7 7 4 3 7 7 3 3 7 7 2 4 8 6 2 4 9 10 4 7 11 10 14 18 13 10 8 9 15 12 26 22 25 10 3 6 11 5 3 7 9 10 23 25 8 5 4 6 8 4 2 6 7 3 3 6 7 3 3 7 7 3 3 7 7 3 3 7 6 2 4 7 6 2 4 8 6 2 4 8 6 2 4 8 5 1 5 8 5 1 5 8 5 2 5 8 4 2 5 8 4 2 6 7 4 2 6 7 4 3 6 7 3 3 6 7 3 3 7 6 3 3 7 6 3 4 7 6 3 4 7 6 2 4 7 5 2 4 8 5 2 5 8 5 2 5 8; 1HNMR: 94 93 s 1H | 44 43 ddp 1H J 15 47 61 | 35 34 d 1H J 161 | 34 33 d 1H J 159 | 29 29 d 3H J 14 | 26 25 ddd 1H J 48 65 141 | 25 24 dddd 1H J 18 48 65 141 | 23 22 ddt 1H J 45 64 123 | 21 20 ddd 1H J 46 63 123 | 20 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cccc2c1CC(=O)c1ccc(F)cc1S2 | ir: 4 2 0 5 9 3 1 2 3 4 1 3 8 2 7 3 5 2 1 7 6 6 2 2 3 1 2 7 3 1 4 8 3 3 10 4 3 1 2 5 9 2 46 5 2 1 2 4 17 1 3 6 7 0 3 8 7 2 2 3 2 1 4 3 2 1 2 17 9 1 3 4 1 1 3 3 2 1 2 3 2 4 5 3 1 1 3 3 2 9 4 6 4 3 4 5 2 4 4 3 6 2 3 7 1 1 3 2 1 2 3 2 0 2 10 2 1 2 4 2 2 6 4 2 4 14 5 4 2 3 3 2 4 3 3 2 3 15 42 12 2 3 3 1 1 9 3 13 4 3 6 18 16 10 3 15 1 2 2 1 2 6 7 1 2 3 2 1 2 3 2 0 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 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 3 2 2 4 12 2 2 3 2 1 6 17 5 5 15 100 25 2 4 6 2 0 3 4 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 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 79 78 dd 1H J 50 85 | 76 75 dd 1H J 12 61 | 75 75 dd 1H J 12 65 | 74 73 t 1H J 63 | 72 71 m 2H | 44 43 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)SC1CCN(c2nc(C(N)=O)cs2)CC1 | ir: 3 6 6 6 5 9 4 9 13 5 14 29 32 35 31 33 28 13 9 19 12 7 4 10 8 8 10 7 7 15 16 5 4 3 5 3 2 8 3 7 5 7 4 8 4 7 8 4 3 1 28 23 4 8 4 10 8 6 6 3 4 4 3 3 3 9 14 5 4 4 6 6 10 9 18 15 5 5 7 10 4 3 3 2 4 5 24 17 14 4 8 5 6 2 6 3 3 5 7 15 19 20 13 7 7 23 21 5 5 6 10 11 11 2 4 4 1 9 11 12 21 7 6 7 9 10 5 4 3 3 2 4 5 20 12 14 39 36 41 9 5 3 2 1 2 2 2 3 2 4 5 9 44 68 10 9 1 3 3 1 3 2 1 1 2 1 2 6 38 32 3 0 2 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 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 3 1 1 3 2 5 5 3 4 4 5 6 5 3 4 5 4 11 9 13 24 13 11 6 3 4 3 2 3 3 2 3 3 2 1 1 2 2 2 3 17 63 4 4 1 1 2 2 1 1 4 7 10 100 24 6 3 1 2 1 1 1 2 2 2 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 s 1H | 68 67 s 2H | 39 38 ddd 2H J 49 76 135 | 36 35 m 3H | 24 24 s 2H | 22 21 ddt 2H J 45 75 119 | 20 19 ddt 2H J 45 75 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(N2CCN(C(=O)c3ccc(CN4C(=O)OC[C@@H]4C)cc3)CC2)c(C)c1 | ir: 13 20 10 22 17 9 5 9 23 16 16 15 4 4 4 9 13 6 11 13 17 13 8 7 4 4 3 6 5 3 7 17 24 18 34 33 27 15 51 30 11 5 7 6 3 5 7 6 4 2 6 10 9 17 9 16 40 52 17 5 11 10 10 15 11 2 4 4 20 28 7 5 3 3 5 6 2 1 3 3 2 4 11 7 10 14 14 7 17 15 11 12 12 9 7 8 8 10 9 12 8 8 7 6 11 24 26 7 3 3 6 4 6 12 15 6 12 19 20 44 22 35 25 31 11 42 16 16 22 11 11 8 24 88 67 21 9 5 16 33 18 5 8 4 14 18 38 36 7 25 70 100 23 54 47 6 4 4 4 4 4 5 3 1 2 4 2 0 2 3 2 0 2 4 2 0 2 3 2 1 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 1 2 3 2 0 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 3 2 1 1 3 2 1 2 3 3 3 3 6 4 5 6 7 7 1 5 3 6 3 4 13 43 19 33 65 36 12 10 4 7 2 3 4 3 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 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 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 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 78 78 q 1H J 10 | 77 76 m 2H | 74 74 dp 2H J 9 84 | 71 71 m 1H | 47 47 dt 1H J 9 126 | 44 44 dt 1H J 9 126 | 42 42 dd 1H J 23 102 | 40 40 dd 1H J 42 101 | 39 38 m 1H | 37 36 dd 4H J 42 57 | 36 36 m 4H | 24 23 d 3H J 8 | 22 21 s 2H | 13 12 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2(c3ccccc3)CCNCC2)cc1 | ir: 1 1 1 1 0 0 1 1 1 1 1 3 2 2 2 3 2 3 1 3 7 6 9 4 2 2 3 3 5 8 10 9 14 6 5 4 2 5 4 1 10 41 4 5 3 1 5 13 5 1 2 1 3 3 10 8 17 8 8 6 5 5 4 6 3 1 2 6 8 6 3 3 3 1 1 1 2 2 2 1 1 0 1 1 0 1 0 2 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 2 2 2 10 12 11 19 13 19 4 3 3 2 3 7 8 8 15 6 13 3 3 3 8 7 17 14 4 1 1 1 1 1 8 9 3 6 3 8 9 10 5 3 12 8 0 1 1 1 0 1 1 2 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 1 0 0 1 1 1 1 2 2 2 1 1 2 3 1 2 3 8 23 30 68 28 9 5 2 2 1 2 1 1 2 1 2 1 0 2 4 2 2 32 100 4 2 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dddt 3H J 11 21 37 46 | 73 72 m 2H | 71 71 m 2H | 69 68 m 2H | 38 38 s 2H | 38 37 p 1H J 35 | 31 30 ddt 2H J 32 57 137 | 29 28 ddt 2H J 31 57 136 | 23 22 ddd 2H J 29 57 145 | 20 20 ddd 2H J 30 57 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c(O)cc(OC)cc1CC(=O)O | ir: 0 2 4 3 1 2 2 4 5 7 9 9 2 3 9 6 4 6 20 15 34 91 34 20 19 7 2 3 2 1 2 1 1 1 0 1 1 0 1 1 1 2 2 2 2 3 3 3 2 5 2 2 1 2 2 1 1 0 1 0 1 0 1 1 6 8 34 14 13 6 2 1 1 5 3 4 7 16 100 12 4 26 31 20 5 6 17 2 9 3 2 1 2 2 1 1 2 1 1 2 2 2 3 2 1 1 1 1 1 3 4 1 2 2 1 5 4 2 3 3 3 3 2 5 1 1 1 3 1 2 1 1 2 1 1 0 1 0 1 1 2 5 10 22 6 4 2 2 0 1 1 0 0 0 1 1 26 1 0 1 2 12 4 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 1 2 3 4 1 1 1 2 3 2 5 1 8 30 2 1 1 1 0 0 1 17 8 72 16 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 64 64 m 2H | 63 63 d 1H J 24 | 38 38 s 2H | 35 34 d 2H J 9 | 29 28 t 2H J 66 | 17 16 dtd 2H J 66 75 140 | 10 10 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1 | ir: 5 4 10 9 11 6 2 2 3 2 1 2 3 2 4 12 9 10 13 5 7 3 4 4 2 2 3 10 5 6 5 50 11 7 3 4 3 2 2 5 8 3 1 1 1 1 1 1 1 1 1 1 2 11 10 4 4 3 2 1 3 1 1 1 6 1 4 12 11 6 2 2 4 16 5 3 4 6 2 1 1 2 1 2 1 2 2 4 4 1 1 2 9 3 2 1 1 1 3 9 8 2 1 1 2 1 1 1 1 1 1 5 1 1 1 1 1 2 1 1 2 2 1 1 1 2 6 2 1 1 3 20 5 1 1 1 1 1 1 1 1 1 1 2 1 1 18 1 1 2 2 4 3 4 5 8 17 100 14 5 2 15 7 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 3 2 2 7 23 11 7 4 1 2 1 1 1 1 1 1 1 1 1 1 2 1 17 17 0 1 1 1 1 2 2 1 1 5 30 56 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 86 d 1H J 49 | 76 75 d 1H J 21 | 69 68 m 2H | 68 68 s 2H | 67 67 dd 1H J 21 95 | 66 65 dd 1H J 22 121 | 40 39 d 2H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cn(CCC#Cc2cc3cc(C4CC4)[nH]c3nn2)nn1 | ir: 6 18 32 9 5 12 24 75 22 12 9 8 6 8 19 4 7 17 26 25 15 16 12 8 23 13 31 18 13 12 11 11 17 28 9 23 28 52 44 10 18 37 12 6 8 17 11 4 16 22 13 0 5 11 8 12 9 13 15 4 10 31 35 48 23 31 51 17 29 12 4 1 6 9 4 8 8 9 3 1 7 9 3 2 10 10 11 8 67 10 4 5 10 18 10 9 10 17 4 11 56 17 14 37 13 13 19 15 14 7 6 12 13 8 5 57 37 11 11 13 17 10 6 18 38 50 24 14 14 5 3 8 10 5 2 7 9 6 97 25 10 2 2 9 10 5 41 14 21 30 17 17 13 7 7 27 53 12 10 11 12 5 14 19 5 2 4 9 6 1 5 10 5 0 5 9 5 1 5 8 4 1 5 8 3 1 6 8 4 3 6 7 3 2 6 7 3 2 7 7 2 3 7 6 2 3 7 6 2 3 7 6 1 3 8 5 1 4 8 5 1 4 8 5 1 4 9 5 1 5 8 4 1 5 8 4 1 5 8 4 1 6 8 4 2 6 7 4 2 6 7 3 3 6 7 3 3 7 7 3 3 7 6 2 3 7 6 2 4 7 7 2 5 10 14 4 6 10 6 4 8 37 12 20 22 17 28 52 62 63 52 33 15 14 6 5 9 9 5 3 7 8 4 3 7 10 8 6 18 22 9 5 12 100 53 22 11 14 3 6 10 10 3 3 7 6 3 4 8 5 2 4 8 5 1 4 8 5 1 5 8 5 1 5 8 4 1 5 8 4 2 5 7 4 2 5 7 4 2 6 7 3 2 6 6 3 3 6 6 3 3 6 6 3 3 7 6 3 3 7 6 2 4 7 6 2 4 7 5 2 4 7 5 2 4 8 5 2 5 8; 1HNMR: 83 82 t 1H J 9 | 81 81 d 1H J 22 | 65 64 dd 1H J 7 22 | 46 45 td 2H J 9 40 | 39 39 s 3H | 30 30 t 2H J 39 | 22 21 m 1H | 12 12 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC(c1ccc(F)cc1)c1cccc(Br)n1 | ir: 31 14 7 9 1 15 26 18 7 5 3 3 3 5 8 16 7 3 2 2 2 1 1 2 3 3 6 3 2 3 5 4 16 13 8 7 9 5 2 4 2 3 3 2 3 21 9 72 21 3 4 3 17 1 20 15 8 41 5 4 2 2 2 3 7 2 2 2 6 9 4 3 3 1 2 3 6 6 20 7 3 6 11 8 11 25 48 33 39 17 13 19 14 13 5 7 18 4 2 3 3 3 3 2 1 1 2 1 1 1 1 2 1 3 3 6 3 3 4 2 8 6 6 4 3 3 4 7 7 9 4 1 2 2 2 6 11 34 6 3 1 1 4 3 2 3 4 39 26 9 2 3 11 33 23 17 14 9 3 0 1 5 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 2 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 2 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 5 4 3 2 9 7 52 100 29 10 4 7 4 10 7 78 13 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 0 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; 1HNMR: 76 76 t 1H J 77 | 75 75 dt 1H J 10 77 | 74 73 m 2H | 73 72 dd 1H J 12 76 | 71 71 m 2H | 58 58 dd 1H J 8 51 | 43 42 d 1H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC/C(Nc1ccc(N(CCCN(C)C)C(C)=O)cc1)=C1/C(=O)Nc2cc(OC)c(OC)cc21 | ir: 5 4 4 6 4 4 1 1 2 2 6 6 5 4 12 2 1 2 1 3 12 7 6 11 9 2 3 1 6 8 11 8 11 12 6 3 9 2 18 7 3 8 2 4 3 2 2 3 1 1 2 1 2 4 12 7 4 11 8 2 3 3 3 1 1 2 3 12 11 15 5 3 4 3 1 3 1 2 3 1 1 1 1 1 1 3 6 4 3 1 2 8 10 2 2 1 2 1 1 3 2 3 2 4 1 3 3 2 3 4 3 2 15 16 2 3 1 2 3 2 2 7 4 2 1 3 2 2 6 8 2 3 2 1 1 2 9 12 15 3 2 7 3 5 1 1 2 1 2 1 3 21 10 4 0 3 1 3 7 11 100 7 2 1 3 10 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 1 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 8 3 7 24 8 12 6 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 7 15 25 37 11 4 4 2 1 1 3 2 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 96 s 1H | 75 75 s 1H | 72 71 m 3H | 71 70 m 2H | 39 39 s 3H | 39 39 s 3H | 38 38 t 2H J 60 | 26 25 t 2H J 63 | 25 24 q 2H J 67 | 23 23 s 5H | 20 20 s 3H | 19 18 p 2H J 61 | 11 11 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC1CCc2c1cn(S(=O)(=O)c1cccnc1)c2-c1ccccc1F | ir: 1 1 4 5 2 3 3 5 3 20 2 3 1 20 17 2 3 1 2 1 0 2 2 2 1 5 4 1 1 3 7 5 5 1 14 0 2 6 20 5 18 61 12 21 34 5 5 6 12 2 2 20 2 2 6 2 3 3 2 4 2 6 25 10 14 19 16 7 5 4 4 2 4 33 5 5 3 11 4 2 5 4 6 1 3 9 15 7 5 3 1 2 2 2 1 0 2 2 33 2 5 4 1 1 5 7 5 2 3 5 7 10 18 38 5 3 5 3 4 24 4 7 24 3 3 2 3 2 2 4 10 3 4 7 7 2 3 21 10 47 2 2 2 2 6 2 1 1 5 8 1 2 2 12 3 3 2 19 11 2 4 0 1 1 1 0 0 1 1 0 1 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 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 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 5 2 8 100 24 6 25 10 3 1 1 2 1 5 0 1 2 2 1 3 2 2 18 20 3 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 89 89 t 1H J 17 | 87 87 ddd 1H J 14 21 38 | 82 82 dt 1H J 19 73 | 77 76 ddd 1H J 12 38 80 | 76 75 dd 1H J 40 75 | 74 74 m 1H | 73 73 m 2H | 72 71 s 1H | 41 41 m 1H | 40 40 dt 1H J 40 59 | 33 32 ddd 1H J 53 71 157 | 31 30 ddd 1H J 53 71 157 | 29 28 dqd 1H J 39 61 139 | 27 26 dqd 1H J 39 61 139 | 23 22 dddd 1H J 31 53 71 132 | 21 20 dddd 1H J 31 53 71 132 | 12 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(O)cn2)o1)C1CCCCC1 | ir: 3 11 18 6 8 12 38 20 12 10 14 12 8 14 14 6 2 10 12 5 5 13 50 28 4 13 10 11 6 10 12 4 6 13 12 33 8 17 20 21 61 71 43 57 44 21 12 3 9 16 15 8 17 33 26 2 10 17 22 3 6 11 5 1 6 11 5 2 14 33 6 3 7 10 4 2 8 11 7 8 25 100 14 19 26 15 3 5 10 17 10 6 9 7 1 4 9 8 5 16 9 6 3 5 13 15 5 17 20 10 7 9 16 14 4 15 21 10 5 11 22 9 2 15 28 19 2 11 14 9 3 6 9 3 2 9 13 58 5 12 11 10 36 84 23 60 27 27 34 39 49 14 13 6 14 12 7 2 15 9 6 5 11 9 6 1 4 9 5 0 5 9 5 0 5 9 4 0 5 8 4 1 5 8 4 1 6 8 3 1 6 7 3 2 6 7 2 2 7 7 2 2 7 6 2 3 7 6 2 3 7 6 1 3 8 5 1 4 8 5 1 4 8 5 1 4 9 5 0 5 9 4 1 6 9 4 1 5 8 4 1 5 8 4 1 6 7 3 2 6 7 3 2 6 7 3 2 7 6 2 3 8 7 4 4 8 7 3 3 8 7 3 4 9 6 4 6 10 10 3 6 13 12 5 17 13 12 7 24 40 28 16 12 17 9 85 48 13 7 4 9 7 5 5 10 14 8 12 18 61 52 75 51 55 12 13 9 8 4 5 7 6 3 4 7 6 2 5 8 6 2 4 7 5 2 5 8 5 1 5 8 4 1 4 8 4 1 5 7 4 2 5 7 4 2 5 7 4 2 5 7 3 2 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 7 6 2 3 7 5 2 4 7 5 2 4 7 5 2 4 7 5 1 4 7; 1HNMR: 83 82 s 1H | 82 81 d 1H J 20 | 79 79 d 1H J 85 | 74 73 d 1H J 60 | 72 71 m 2H | 71 70 dd 1H J 19 85 | 60 59 q 1H J 48 | 44 43 dd 1H J 73 93 | 28 27 d 3H J 48 | 23 22 dp 1H J 57 73 | 18 17 ddt 2H J 59 86 139 | 16 13 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c2c(c1C)O[C@@H](C)[C@H]2c1ccc(C(C)C)cc1 | ir: 2 2 3 3 2 1 1 2 1 2 2 2 3 3 6 6 21 8 9 11 1 2 5 8 4 14 14 2 3 6 2 1 2 2 2 3 2 2 3 6 2 2 2 2 5 3 2 2 2 2 3 13 11 6 6 16 27 8 3 0 2 5 13 10 6 5 3 5 4 13 13 12 8 9 8 3 5 7 15 3 3 2 1 2 1 2 1 1 2 3 2 3 8 10 68 12 15 2 2 5 18 19 2 4 10 15 8 3 9 6 3 3 2 2 7 11 6 5 7 5 23 5 4 7 9 3 7 6 8 14 7 5 4 6 1 2 2 2 1 2 4 2 2 2 2 2 2 9 17 36 10 6 28 7 5 2 1 1 2 8 6 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 3 12 3 3 3 2 2 3 3 5 8 6 10 11 17 25 23 30 100 34 19 6 3 5 3 3 4 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 71 m 4H | 67 67 m 1H | 47 46 qd 1H J 42 57 | 43 43 m 1H | 29 28 m 1H | 23 23 s 2H | 22 22 d 6H J 44 | 14 14 d 3H J 57 | 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. |
CCOC(=O)C(C)(C)Oc1ccc(S(C)(=O)=O)cc1 | ir: 1 2 4 2 0 2 5 4 4 14 27 21 19 12 15 3 1 3 4 2 3 4 4 1 1 2 2 1 1 5 2 1 1 2 3 2 8 20 8 2 1 2 2 0 1 3 3 3 2 3 2 1 2 10 9 17 10 8 5 2 2 3 2 3 12 84 11 3 2 4 1 1 2 2 1 1 2 3 2 1 2 8 66 10 47 100 17 8 18 11 4 6 4 4 1 8 6 5 3 2 8 2 2 3 4 29 15 4 4 3 1 2 5 8 1 4 4 8 7 9 16 15 5 4 10 8 4 6 8 8 3 4 2 1 0 2 2 1 1 2 2 1 2 3 25 18 7 71 8 3 7 5 4 4 2 2 1 0 1 3 2 29 2 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 1 2 1 1 1 1 1 1 1 2 2 0 2 3 6 3 1 2 1 1 1 2 2 1 2 5 11 24 51 41 35 18 11 12 6 3 3 3 2 0 2 2 1 0 1 2 1 0 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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; 1HNMR: 78 77 m 2H | 72 71 m 2H | 42 42 q 2H J 61 | 33 32 s 3H | 15 15 s 5H | 13 12 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cccc(C)c1N1C(=O)CN(C(C)C)C1=S | ir: 2 1 1 1 2 2 2 2 2 2 3 4 3 4 1 2 3 1 1 3 2 2 1 2 1 1 2 5 2 1 1 1 2 10 7 14 2 1 5 7 2 2 2 2 2 5 8 10 3 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 3 4 2 1 2 2 1 2 3 2 1 2 2 1 1 1 1 2 4 4 4 2 1 1 3 3 2 2 7 5 4 1 3 4 1 2 2 1 1 2 2 4 2 3 2 1 1 2 2 2 1 2 4 8 6 4 3 1 3 3 13 9 8 11 8 4 2 14 6 1 1 2 2 5 5 13 52 7 1 1 1 1 2 100 65 16 2 0 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 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 2 2 4 1 2 2 4 2 2 2 1 2 3 4 12 19 14 4 33 16 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0; 1HNMR: 71 71 tt 2H J 12 72 | 70 70 t 1H J 81 | 44 44 s 2H | 42 41 hept 1H J 74 | 27 26 qd 2H J 8 74 | 22 22 d 3H J 7 | 14 13 d 6H J 75 | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC1=NCCNC(c2ccccc2)=C1 | ir: 5 5 4 10 14 45 58 10 13 7 6 4 5 8 8 2 1 2 1 1 1 1 1 1 1 1 2 4 9 7 13 12 14 7 3 1 2 2 2 3 13 10 5 3 3 1 1 1 1 0 1 1 2 1 1 2 4 4 3 2 1 3 2 9 21 12 16 11 12 10 5 3 3 3 2 2 2 1 2 9 9 0 1 1 0 0 1 0 0 0 1 2 1 2 1 1 0 0 1 1 1 1 0 3 4 8 5 2 0 1 1 1 5 7 5 2 1 2 2 4 7 7 4 3 3 8 3 4 2 2 2 1 1 1 4 5 2 3 2 4 24 82 41 11 17 37 56 19 3 5 2 2 2 3 3 1 12 17 1 1 0 0 1 31 9 1 1 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 0 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 12 12 21 29 49 27 5 3 2 1 1 1 0 1 3 1 1 1 2 2 2 1 1 2 1 4 12 14 13 100 43 12 7 3 2 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 76 75 m 2H | 75 74 m 2H | 74 73 m 1H | 59 59 s 1H | 44 43 t 1H J 53 | 43 42 q 2H J 57 | 36 35 td 2H J 54 62 | 30 30 t 2H J 62 | 14 13 t 3H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2cccc(C3=Nc4cc(N(C)C)c(C(F)(F)F)cc4NC(=O)C3)c2)nn1 | ir: 10 4 2 2 3 3 5 4 8 7 12 8 1 5 21 21 8 3 7 2 3 12 2 5 5 23 17 15 10 12 6 20 23 14 100 4 16 6 3 0 2 4 2 1 2 4 8 29 16 8 7 16 12 32 5 1 7 4 2 0 3 3 3 2 4 3 7 45 31 23 8 4 3 4 6 3 2 4 3 3 4 5 1 2 3 4 2 8 4 3 5 27 4 4 27 12 2 14 38 73 18 8 9 6 6 24 2 1 3 1 2 4 4 13 4 2 11 5 5 6 7 6 1 6 8 10 5 7 6 3 4 9 46 93 62 11 5 1 2 17 7 3 28 17 10 10 4 6 8 20 19 3 18 19 6 81 79 10 3 3 2 2 2 1 4 3 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 2 3 1 1 2 2 2 4 3 3 2 4 5 3 6 22 15 28 26 99 22 14 6 2 3 4 2 1 2 2 1 2 2 1 2 1 1 1 3 5 5 16 30 43 6 13 4 3 2 2 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 98 98 s 1H | 80 79 t 1H J 22 | 79 78 m 4H | 77 77 ddd 1H J 11 20 86 | 77 76 dd 1H J 10 77 | 75 75 dd 1H J 73 87 | 70 70 s 1H | 38 38 s 2H | 29 29 s 5H | 25 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc2c(c1)CCCN2)C(F)(F)F | ir: 44 18 35 5 4 5 6 7 7 2 7 2 1 2 2 2 0 5 11 5 2 2 4 3 1 2 6 5 3 2 2 2 1 3 5 4 5 13 24 59 15 8 5 3 3 4 5 2 4 3 2 2 3 4 10 8 3 3 2 3 1 2 1 1 2 6 11 3 4 4 6 2 2 2 1 4 14 2 1 1 1 1 1 1 1 2 1 8 6 5 2 4 1 11 1 1 2 5 41 14 7 3 0 1 3 8 6 2 4 6 2 4 9 2 0 1 3 2 1 2 2 3 4 2 4 5 0 4 4 5 2 1 2 1 1 2 3 7 15 19 4 2 4 8 5 4 86 10 8 3 1 4 8 100 24 7 3 2 1 2 1 0 1 1 2 1 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 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 1 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 3 1 3 2 2 0 1 2 1 4 3 9 5 41 12 4 2 1 2 2 1 0 2 2 1 0 2 2 1 1 3 4 3 2 5 14 31 29 25 13 6 2 2 1 1 1 1 3 2 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 85 s 1H | 76 75 m 2H | 67 67 d 1H J 83 | 35 35 t 1H J 38 | 34 33 m 2H | 29 27 m 2H | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOCOc1c(C(C)(C)C)nc(C(=O)OC)nc1C(C)(C)C | ir: 5 6 7 11 16 11 17 8 13 6 6 9 4 7 4 3 2 2 1 2 2 2 5 4 9 4 3 2 2 3 3 4 2 1 2 2 2 2 9 15 4 5 19 52 16 7 4 5 5 5 3 3 3 1 3 6 4 4 5 3 3 16 19 12 18 7 6 8 10 8 12 3 6 9 13 12 14 6 2 4 2 2 2 7 3 3 3 1 1 1 1 2 2 4 3 4 6 4 6 3 5 5 12 36 2 4 5 2 2 3 3 2 2 3 1 3 4 21 20 19 4 12 17 4 3 10 7 5 9 10 5 9 14 9 6 6 3 2 0 10 100 21 4 1 1 2 2 3 11 2 23 14 4 16 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 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 3 4 4 2 3 3 3 2 2 2 3 2 5 12 15 23 9 5 3 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 53 53 s 2H | 40 40 s 3H | 38 37 t 3H J 47 | 36 35 t 2H J 47 | 34 34 s 3H | 15 15 s 17H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(COC2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n1 | ir: 6 6 14 27 34 10 13 3 5 5 29 15 2 2 3 7 2 3 3 5 1 1 2 6 2 2 2 1 1 2 6 0 1 1 1 1 1 1 1 2 4 0 47 20 3 4 5 52 6 3 2 0 2 9 6 6 4 3 3 1 2 9 3 1 4 5 7 6 12 6 7 6 6 18 4 29 2 3 2 1 1 2 3 1 4 24 3 1 1 2 4 2 1 2 1 2 4 4 4 5 3 3 3 3 5 3 4 12 8 5 4 2 7 9 17 24 16 14 18 22 6 11 4 9 3 7 8 10 15 16 19 19 3 3 5 10 24 29 5 2 1 9 45 9 3 3 6 5 10 11 52 83 6 2 1 3 10 4 3 2 41 14 2 3 9 4 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 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 3 3 5 6 3 3 4 6 4 3 4 2 8 5 4 49 17 25 100 36 31 10 6 3 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 80 dd 1H J 11 86 | 80 79 dd 1H J 15 74 | 77 77 td 1H J 11 71 | 75 74 ddd 1H J 13 68 83 | 72 71 d 1H J 12 | 47 47 d 2H J 7 | 39 39 p 1H J 42 | 37 36 ddd 2H J 60 88 124 | 34 33 ddd 2H J 60 88 124 | 25 25 s 3H | 21 20 dddd 2H J 42 59 88 130 | 19 18 dddd 2H J 42 60 88 131 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(Cc1ccc(OCCN(C)C(=O)OC(C)(C)C)cc1)(OC)C(=O)OC | ir: 21 10 6 8 8 11 11 17 0 15 24 42 17 10 10 6 6 8 4 2 3 1 1 3 4 4 1 1 2 1 1 6 4 2 1 1 2 1 6 3 1 1 1 1 1 1 2 2 3 1 2 0 3 4 18 15 14 16 5 3 3 3 3 4 6 2 1 2 4 9 1 4 12 7 5 9 4 3 6 2 2 3 6 3 7 2 2 3 2 2 2 3 2 7 6 3 2 4 6 5 4 4 2 3 1 1 2 2 1 2 3 2 1 6 11 3 13 9 8 9 3 7 8 14 21 4 14 9 8 10 8 7 7 5 12 5 2 2 1 1 1 3 3 1 22 100 8 9 12 15 59 25 14 5 2 1 1 1 1 0 1 1 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 2 2 2 2 1 3 6 5 10 14 13 34 23 12 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 72 71 dt 2H J 9 77 | 68 68 m 2H | 43 42 t 2H J 66 | 38 38 s 6H | 36 36 t 2H J 65 | 34 33 s 3H | 33 33 t 2H J 9 | 30 29 s 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCSc1nc2[nH]c3ccccc3c(=O)c2c(=O)n1-c1ccccc1 | ir: 1 4 3 2 7 3 1 1 4 1 2 1 1 2 1 2 3 2 1 1 2 1 2 10 3 2 0 1 2 2 7 8 2 10 6 10 34 5 5 3 14 16 5 10 36 5 5 3 1 1 2 5 3 58 22 4 2 2 1 0 3 5 2 1 1 4 2 2 4 2 5 3 1 1 1 5 2 2 2 7 1 0 4 1 6 2 0 0 1 1 0 1 1 2 1 2 15 3 1 1 3 2 0 15 45 2 3 2 5 4 1 2 2 1 1 1 2 2 3 9 1 2 3 2 2 1 1 1 1 1 1 2 1 1 5 19 1 1 20 2 2 23 3 3 6 4 2 0 2 4 6 41 100 4 1 15 1 2 2 2 10 7 48 4 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 2 12 7 4 19 25 24 12 2 2 2 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 2 4 5 60 73 57 13 2 6 5 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 m 1H | 75 75 m 4H | 75 74 m 4H | 31 31 q 2H J 61 | 13 13 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(Oc2ccnc3cc(C4=CCN(CCCCO)CC4)sc23)c(F)c1)NC1CC1 | ir: 4 3 2 2 3 2 2 2 2 2 2 6 5 2 3 3 4 1 1 1 3 4 1 3 3 4 1 1 1 1 2 1 3 2 2 7 9 14 8 26 26 33 22 26 12 9 3 3 2 3 7 12 3 1 12 15 9 4 3 1 4 2 2 1 1 4 5 9 2 3 8 3 5 13 7 3 2 8 2 1 10 7 4 1 9 17 18 51 16 16 9 12 6 6 5 5 2 2 4 7 2 4 2 4 3 9 3 2 0 2 2 3 3 2 1 1 0 3 3 1 3 2 2 2 1 1 5 2 1 2 1 1 1 2 1 1 12 7 1 0 1 1 2 1 1 8 4 7 3 7 16 10 15 12 10 7 2 12 9 11 3 1 4 7 5 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 2 4 4 2 4 3 2 4 1 7 4 3 4 4 5 10 6 14 31 15 21 8 11 12 3 15 100 26 11 7 5 6 2 4 4 1 3 4 3 1 5 24 61 31 17 7 4 3 4 3 2 3 1 1 2 1 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; 1HNMR: 85 85 d 1H J 44 | 82 82 s 1H | 72 71 m 2H | 70 69 dd 1H J 47 84 | 70 69 s 1H | 69 68 d 1H J 73 | 68 67 d 1H J 42 | 62 61 tt 1H J 9 27 | 36 35 m 2H | 34 34 dt 2H J 11 29 | 29 29 m 3H | 29 28 m 3H | 26 25 m 2H | 16 15 m 4H | 10 9 m 2H | 7 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1sc(C(=O)NCCn2nc(C(F)(F)F)c3c2CCCC3)c2c1C(=O)CCC2 | ir: 10 6 10 9 4 6 3 3 5 4 8 4 3 3 4 2 8 12 7 8 9 17 25 48 21 5 10 5 3 3 4 6 6 6 4 4 3 1 4 4 6 18 35 54 27 44 19 10 6 8 7 2 5 4 8 1 6 7 4 1 4 4 2 6 10 5 5 4 4 11 5 2 2 2 1 1 1 3 5 2 3 6 3 1 2 2 5 2 3 14 8 6 3 3 3 9 16 6 34 31 21 5 1 2 5 4 1 4 6 9 22 29 14 13 9 18 19 19 18 15 20 19 24 20 16 5 13 5 2 6 54 18 4 2 3 5 9 8 29 10 5 5 7 6 42 47 8 94 6 15 100 15 5 3 8 28 54 3 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 2 2 2 2 2 3 5 2 6 9 7 7 7 10 7 6 4 4 6 13 54 14 10 3 3 2 2 2 2 1 2 2 2 2 1 1 2 2 3 4 5 3 5 6 4 4 7 12 16 85 87 18 5 4 5 5 4 3 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 81 t 1H J 39 | 43 43 t 2H J 33 | 36 35 dt 2H J 33 40 | 30 30 m 2H | 29 28 m 4H | 27 27 m 2H | 26 26 s 2H | 21 20 ddd 2H J 68 77 144 | 19 18 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc2c(c1)NC(=O)CCO2 | ir: 10 30 21 19 11 10 8 9 6 4 1 4 2 3 2 6 4 3 6 7 3 2 3 6 1 2 2 9 2 7 2 3 3 6 11 13 5 36 36 4 4 6 4 1 2 6 8 3 2 2 2 3 4 3 24 6 1 2 2 2 1 0 1 2 2 6 17 26 9 9 1 1 1 1 1 1 0 1 1 5 8 1 1 1 1 1 1 1 3 5 2 4 1 1 13 9 0 1 1 2 6 1 1 1 1 1 1 1 0 3 1 1 1 3 4 1 3 4 2 1 2 1 1 2 3 8 6 2 1 1 1 1 1 4 10 15 2 1 1 0 1 1 1 0 1 1 1 0 2 4 10 29 7 14 44 55 29 42 10 1 1 1 1 9 19 6 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 4 2 1 2 2 1 0 2 6 13 4 4 9 11 3 2 2 1 0 1 1 1 0 1 1 0 0 1 2 1 7 45 7 5 9 7 22 36 6 4 4 6 84 100 3 2 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 2 3 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 0 0 0 1 1 0 0 1 0 0; 1HNMR: 86 85 s 1H | 71 71 d 1H J 21 | 69 68 d 1H J 85 | 67 66 dd 1H J 22 86 | 45 45 s 2H | 44 43 t 2H J 61 | 27 26 t 2H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)C#Cc1ccccc1 | ir: 2 1 1 1 1 1 1 1 1 1 1 3 4 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 1 2 1 1 3 3 16 28 19 7 4 4 5 3 10 13 12 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 0 5 4 7 8 1 2 2 10 19 9 6 6 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 0 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 0 3 1 1 1 1 1 1 1 1 1 2 1 5 7 2 1 1 1 1 1 3 1 1 7 16 3 1 1 1 2 3 33 74 6 3 2 3 1 0 3 25 5 12 10 6 1 1 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 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 1 1 1 2 1 1 1 1 0 1 1 1 6 22 12 4 5 21 32 38 100 17 22 11 5 7 0 1 2 2 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 d 4H J 43 | 74 74 m 1H | 53 53 m 2H | 20 20 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOc1cc(=O)n(-c2ccccc2)c2ncccc12 | ir: 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 0 1 1 0 1 1 1 1 0 17 4 1 1 3 4 45 13 4 2 3 7 7 63 20 2 1 5 2 1 1 1 1 1 1 1 0 1 1 1 0 1 2 6 4 4 4 20 20 6 4 4 2 4 3 3 2 1 2 2 9 2 1 0 1 1 1 1 4 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 0 1 0 0 0 3 1 0 1 1 1 0 1 1 2 0 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 5 11 4 5 2 4 7 9 7 16 2 3 3 1 1 0 45 5 2 1 15 1 2 4 6 2 11 2 4 100 2 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 2 3 4 5 5 10 25 44 29 15 6 4 1 2 2 2 2 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 86 86 dd 1H J 21 47 | 80 79 dd 1H J 21 83 | 75 75 m 3H | 74 73 m 2H | 72 72 dd 1H J 48 84 | 60 59 m 2H | 54 53 ddt 1H J 12 23 169 | 53 52 m 1H | 46 46 dt 2H J 14 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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