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Cc1cccc2c1OC(C(Cl)C(F)(F)F)(C(F)(F)F)O2 | ir: 3 4 6 1 1 1 1 1 1 1 5 1 2 5 2 3 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 12 2 1 1 1 2 8 5 1 1 2 0 44 17 2 1 1 1 1 5 2 2 1 0 1 1 1 1 1 2 2 1 2 2 2 4 10 2 2 1 1 2 10 1 1 1 1 2 3 2 1 2 5 3 1 1 5 2 1 7 8 3 5 1 4 1 1 73 100 11 8 5 2 1 2 4 2 1 9 20 4 3 1 1 1 1 1 1 3 10 3 2 1 1 1 1 1 1 1 2 4 10 5 1 1 7 21 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 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 2 1 1 1 1 1 1 1 1 2 2 2 6 4 2 4 3 2 12 49 24 4 6 3 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: 70 69 m 3H | 51 50 qq 1H J 23 59 | 22 22 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C(=O)OC)cc4c23)CC1 | ir: 14 6 6 5 4 3 9 10 4 11 7 3 5 3 9 5 7 18 33 40 8 5 9 10 5 14 3 5 3 2 9 15 7 2 9 7 7 21 73 11 6 18 6 17 18 4 7 6 5 3 4 4 3 2 4 11 4 6 4 3 3 2 5 4 3 3 5 6 6 5 7 5 6 4 6 8 3 3 3 3 5 28 23 14 10 17 5 4 3 3 7 5 3 4 21 6 3 7 23 7 16 7 7 4 2 2 7 21 5 7 4 7 3 7 5 19 37 16 14 6 5 3 5 5 21 8 6 6 4 7 8 5 4 5 6 5 3 3 4 2 26 4 3 1 4 47 32 5 4 0 9 6 10 10 4 8 100 19 4 1 5 6 23 5 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 3 2 2 4 3 3 3 5 6 3 3 3 4 4 4 3 6 11 9 5 5 4 4 3 11 4 3 3 4 3 2 2 3 2 2 2 3 2 2 3 3 3 4 4 4 14 21 33 20 6 3 4 3 2 3 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 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 3 2 2; 1HNMR: 92 92 s 1H | 90 90 d 1H J 16 | 85 84 d 1H J 16 | 45 45 p 1H J 44 | 39 39 s 3H | 29 28 ddd 2H J 53 80 121 | 27 26 ddd 2H J 52 80 119 | 26 25 q 2H J 70 | 22 21 m 2H | 19 18 dddd 2H J 44 52 79 130 | 11 10 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cc2ccc(CCO)cc2O)cc1 | ir: 7 17 32 24 16 18 22 17 31 16 11 9 8 20 14 11 14 11 6 5 7 9 17 8 10 10 8 2 3 4 3 2 3 4 3 4 2 3 4 5 4 7 6 7 4 10 8 4 10 8 8 4 5 20 17 58 33 17 8 9 7 12 4 15 5 7 6 27 28 48 8 3 6 8 5 1 8 15 33 14 16 17 12 21 16 59 81 50 21 24 21 31 39 100 26 67 11 11 4 6 7 4 0 3 23 4 1 3 4 2 0 3 6 6 2 3 4 3 4 3 6 3 2 4 6 5 3 6 5 7 9 8 4 2 2 2 3 1 1 3 3 2 1 17 9 4 4 11 27 8 10 15 35 11 5 3 2 2 2 3 2 8 7 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 2 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 2 2 2 2 1 2 2 1 2 3 3 2 2 2 2 2 2 3 3 1 2 3 3 1 4 3 5 4 3 7 4 12 19 19 22 65 27 14 4 5 9 4 34 23 14 6 3 2 3 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 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 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 72 71 dt 2H J 9 82 | 71 70 dt 1H J 9 77 | 69 68 m 2H | 66 66 ddt 1H J 9 17 79 | 65 65 dt 1H J 9 16 | 55 54 s 1H | 39 39 q 2H J 9 | 38 37 m 5H | 28 28 tt 2H J 9 56 | 17 16 t 1H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnn(-c2ccc(O)cc2F)c1 | ir: 1 1 3 4 3 3 2 4 4 17 14 4 5 3 3 3 2 4 6 4 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 4 3 10 49 37 2 4 5 3 9 6 2 4 3 13 21 27 8 1 2 2 3 4 3 2 2 1 3 5 18 32 100 12 8 9 5 9 7 1 3 5 2 2 3 4 5 18 4 3 2 1 1 1 0 1 2 1 2 15 2 1 1 1 1 1 1 1 2 2 1 2 2 2 3 18 12 6 13 8 1 7 5 1 1 2 1 1 1 1 1 2 2 2 20 0 2 6 10 31 15 7 5 14 7 1 5 2 1 0 1 3 25 5 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 20 56 51 9 34 21 10 6 12 58 10 4 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 77 76 m 2H | 76 75 d 1H J 9 | 72 72 s 1H | 69 68 dd 1H J 22 86 | 68 67 dd 1H J 22 121 | 24 24 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(-c2ncc([C@@H]3CCCO3)[nH]2)c(C)cc1C | ir: 2 6 9 25 14 22 23 56 23 6 19 10 18 14 14 4 3 9 14 13 10 4 7 4 5 4 3 1 2 5 5 1 1 3 3 3 5 3 2 2 1 3 3 5 17 55 51 5 8 7 2 1 1 3 1 0 2 8 6 9 6 5 2 3 2 2 6 18 26 10 8 22 36 11 16 29 10 11 19 26 5 2 2 1 2 4 2 1 4 5 35 21 6 7 1 22 11 9 6 2 2 1 3 4 5 2 1 2 5 12 16 38 34 7 2 3 10 14 7 23 11 7 3 10 5 8 53 15 9 5 2 6 6 6 12 24 12 18 10 1 4 7 16 20 31 100 19 7 5 20 4 13 74 3 5 12 13 4 3 5 2 0 2 2 6 11 3 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 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 2 0 1 1 1 0 0 1 1 1 1 3 5 3 2 3 2 2 2 5 3 3 4 4 4 22 32 19 10 64 18 7 1 0 2 3 1 1 2 2 1 1 1 2 1 1 2 2 1 1 7 5 5 8 12 61 58 41 18 12 4 3 3 2 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 83 83 s 1H | 77 77 d 1H J 7 | 73 72 d 1H J 9 | 56 55 dqd 1H J 7 18 37 | 41 41 m 1H | 40 39 m 1H | 39 39 s 3H | 25 24 s 3H | 24 23 m 1H | 24 23 s 3H | 22 21 m 2H | 21 20 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnccc1N1CCN(C(=O)C2CC23CCN(C2CCOCC2)CC3)CC1 | ir: 22 14 17 7 5 11 7 6 11 9 9 4 6 6 11 10 23 22 23 13 21 13 4 9 12 5 5 11 13 5 6 13 6 5 10 39 16 6 14 16 9 6 7 7 22 38 6 16 15 38 14 10 6 2 8 29 8 7 6 10 6 14 6 10 7 4 11 31 5 5 14 42 73 14 32 9 25 16 1 1 3 5 7 58 60 33 30 16 18 35 14 15 34 17 19 18 49 22 23 14 15 7 5 7 5 4 23 6 10 9 31 14 10 19 23 10 22 15 10 9 6 8 6 7 11 6 4 9 10 8 11 8 6 4 3 11 10 8 4 4 4 2 3 10 20 24 33 100 64 69 69 24 12 38 11 3 3 5 4 10 38 5 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 2 1 1 2 3 2 3 3 6 5 8 4 5 3 7 59 17 21 25 46 65 46 14 9 5 3 4 5 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 0 1 1; 1HNMR: 83 83 m 1H | 83 82 dd 1H J 14 49 | 67 67 d 1H J 47 | 37 37 ddd 2H J 38 65 110 | 37 35 m 4H | 35 35 ddd 2H J 38 65 110 | 33 32 t 4H J 52 | 29 27 m 4H | 27 26 ddd 2H J 24 50 123 | 22 22 s 2H | 20 18 m 5H | 17 15 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)N(CO)c1ccc(OCc2nc3ccccc3s2)cc1C | ir: 9 22 28 11 8 8 10 8 11 9 24 13 10 10 10 21 21 12 11 16 8 11 10 13 26 17 14 3 5 9 5 2 2 3 3 1 2 4 7 4 5 4 32 10 3 3 2 0 1 3 2 4 14 10 17 7 3 4 6 5 6 4 5 0 2 5 3 2 12 10 9 10 4 5 4 4 2 2 3 2 11 11 1 1 4 7 4 4 7 11 13 29 64 15 7 6 3 2 5 3 2 1 4 4 15 5 1 1 1 2 1 1 2 2 17 8 4 2 1 3 11 26 8 15 15 3 1 4 2 2 4 30 5 4 10 1 4 2 2 1 1 5 86 3 3 0 0 3 7 3 2 33 55 9 5 2 2 2 2 5 1 1 3 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 2 1 2 2 3 3 3 20 11 26 100 25 11 4 2 5 48 96 10 5 3 2 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 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 79 ddd 2H J 14 72 177 | 75 75 td 1H J 15 73 | 75 74 td 1H J 13 74 | 72 71 d 1H J 86 | 68 68 dd 1H J 22 86 | 67 67 m 1H | 58 58 d 2H J 60 | 55 54 s 2H | 53 52 t 1H J 60 | 39 38 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOCOCl | ir: 7 6 4 3 5 4 6 10 1 2 4 2 3 5 9 4 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 2 2 1 3 14 14 5 7 12 3 9 3 5 7 5 9 11 23 18 12 74 53 15 100 54 40 71 31 22 62 48 35 40 20 11 4 5 5 4 1 0 2 2 0 0 2 1 0 1 2 3 4 3 4 3 1 1 2 1 0 1 2 1 0 1 2 2 1 6 3 5 2 2 4 1 2 2 4 6 10 11 5 2 1 2 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 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 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 1 1 1 1 4 6 7 4 4 4 1 1 2 2 3 3 16 8 5 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 50 49 s 2H | 37 37 t 2H J 47 | 36 36 t 2H J 47 | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2[nH]c(=O)[nH]c2c1 | ir: 10 3 3 2 2 4 18 40 5 3 9 2 5 7 4 8 15 16 4 5 3 1 1 1 1 1 2 1 2 8 1 1 1 0 1 25 31 12 17 10 2 3 3 1 1 2 1 1 1 1 4 2 4 1 6 8 5 4 3 6 8 7 2 3 5 4 6 5 17 27 14 10 5 3 2 3 5 3 3 0 1 1 1 2 8 41 52 3 0 0 1 2 3 3 4 4 1 4 8 14 8 8 1 5 14 15 12 13 7 9 12 13 10 4 11 6 3 2 2 3 5 8 19 10 2 3 3 3 5 16 6 3 2 2 3 1 0 0 0 1 2 1 2 2 5 10 1 2 2 21 3 2 1 0 0 1 1 1 1 1 1 5 51 37 100 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 1 1 1 2 3 4 4 2 6 10 5 4 1 1 2 1 0 1 1 1 1 1 1 1 0 0 2 2 4 12 37 41 69 20 29 9 5 2 2 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 d 1H J 20 | 75 75 d 1H J 22 | 67 67 d 1H J 90 | 35 34 ddd 1H J 32 56 91 | 26 25 s 3H | 24 24 s 3H | 19 18 m 2H | 18 17 m 2H | 17 17 s 1H | 17 16 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(N)c1cc(F)cc(Br)c1 | ir: 2 2 2 4 6 3 3 2 2 3 3 2 2 3 3 2 2 2 2 2 2 2 2 3 16 20 3 2 2 2 4 24 4 3 3 2 2 3 2 2 2 3 3 3 4 18 19 1 3 4 2 4 3 3 2 2 3 10 27 10 11 23 29 4 6 23 34 11 10 7 3 1 9 11 5 1 3 4 0 19 12 9 12 5 3 2 2 2 2 8 6 2 8 10 5 2 3 2 2 2 3 2 2 2 3 2 2 3 3 4 2 2 2 2 2 3 5 5 3 3 9 4 3 3 10 8 9 14 7 17 11 19 19 14 6 9 4 5 2 3 3 2 3 2 2 2 2 3 3 2 2 3 2 2 2 3 3 7 8 3 3 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 2 2 2 2 2 2 3 3 3 3 7 7 15 14 25 7 3 3 3 3 2 2 2 4 4 5 18 38 25 27 8 5 4 4 8 100 65 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; 1HNMR: 74 73 m 1H | 73 72 dt 1H J 22 121 | 71 70 m 1H | 42 41 m 1H | 22 21 d 2H J 56 | 15 15 d 3H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1 | ir: 1 1 1 2 1 2 2 1 3 3 2 1 1 1 4 1 1 2 3 3 1 1 2 4 2 1 1 3 1 3 6 2 8 5 2 1 3 2 1 5 23 5 3 10 16 19 9 13 10 0 3 13 11 12 18 8 4 3 1 1 1 3 5 5 4 2 1 1 15 7 2 2 1 6 7 21 7 5 3 8 5 2 2 3 1 3 8 7 6 9 5 3 0 11 4 3 2 5 6 2 2 1 4 10 4 12 10 3 2 3 4 2 1 4 10 78 9 6 2 4 3 4 4 3 2 2 1 1 1 3 11 3 4 7 9 29 4 1 1 2 1 1 6 2 3 6 19 28 10 1 1 2 4 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 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 2 1 1 2 2 1 2 9 7 15 56 12 5 6 7 2 3 3 2 2 1 1 1 1 1 1 0 4 4 100 17 3 1 1 2 1 1 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 73 73 m 5H | 73 72 m 2H | 73 72 m 2H | 37 36 m 2H | 33 32 ddp 1H J 16 49 84 | 31 31 dd 1H J 16 123 | 30 29 ddt 1H J 17 33 54 | 29 28 m 2H | 27 26 ddd 1H J 17 32 113 | 24 24 dd 3H J 15 48 | 21 20 dq 1H J 48 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)[nH]c1=O | ir: 2 4 3 2 2 5 26 4 5 2 2 3 15 7 1 3 13 3 3 3 2 3 4 2 2 3 2 2 4 11 4 3 5 3 3 4 10 9 6 8 13 10 26 12 14 4 4 2 10 36 40 46 6 0 7 29 16 4 3 5 5 0 2 5 2 0 2 4 9 9 16 3 4 5 21 17 2 3 3 2 2 1 2 2 20 2 4 4 9 2 2 3 1 1 3 2 2 2 4 3 3 2 3 2 2 2 3 2 2 14 3 2 2 2 3 2 2 4 6 4 5 5 19 17 4 2 4 3 1 3 3 2 1 4 14 16 3 3 11 24 1 21 72 70 11 23 52 11 12 10 17 46 65 11 4 2 2 4 13 20 4 2 15 10 58 12 3 0 2 3 2 0 2 3 2 0 2 3 2 0 2 4 1 3 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 3 2 3 2 4 5 3 4 9 12 13 73 100 64 25 11 24 8 4 5 4 3 4 3 3 2 2 3 4 3 2 4 5 2 3 30 32 63 46 18 8 5 2 3 3 3 4 3 3 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 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 98 97 s 1H | 78 77 m 3H | 77 76 m 2H | 76 75 m 2H | 74 74 dp 3H J 18 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCN(CC=C)C(=O)n1cnc(S(=O)(=O)CC)n1 | ir: 2 5 6 17 3 7 3 3 2 3 4 8 7 3 7 3 2 2 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 8 11 5 6 4 2 2 3 3 1 3 4 3 0 27 2 2 3 2 2 2 4 3 4 4 6 5 5 4 3 4 3 3 2 5 4 8 19 6 4 3 3 3 2 2 2 2 3 3 4 5 6 4 100 6 4 4 3 4 3 3 4 3 4 5 4 4 7 8 14 4 2 4 2 2 4 6 4 2 2 2 3 3 6 6 7 4 5 7 3 4 4 3 3 2 2 3 3 3 19 3 2 3 3 7 3 3 2 3 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 4 3 3 3 3 4 4 4 9 11 3 4 3 3 8 4 7 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 85 84 s 1H | 59 58 ddt 2H J 50 115 166 | 53 52 ddt 2H J 12 23 169 | 51 51 m 2H | 39 39 dt 4H J 15 51 | 36 35 q 2H J 100 | 16 15 t 3H J 100 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-n2nc(SC)cc2-c2ccc(OCc3ccccc3)cc2)cc1 | ir: 0 1 1 1 1 1 2 2 0 1 4 1 1 2 2 2 1 2 1 0 1 1 2 1 1 1 1 1 1 2 3 1 2 2 1 0 1 1 2 2 1 1 1 1 3 1 1 0 0 1 1 1 2 4 22 23 25 6 6 1 2 6 1 5 2 7 2 1 6 6 4 25 13 10 1 4 1 2 2 1 0 0 0 0 1 1 1 7 4 1 1 1 2 1 1 0 1 10 1 1 1 0 0 0 4 1 1 1 1 1 0 1 1 1 0 6 2 2 2 2 2 1 1 4 5 2 1 1 1 1 47 1 1 6 46 13 2 2 2 1 1 1 7 6 3 8 10 9 10 5 10 8 15 3 1 0 2 0 0 0 0 0 0 2 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 2 3 3 3 17 7 36 100 40 14 16 6 3 1 1 2 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 m 4H | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 71 71 m 2H | 70 70 m 2H | 66 66 s 1H | 51 50 t 2H J 9 | 38 38 s 2H | 26 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(OCCOCCc1ccccc1)C(F)(F)F | ir: 8 6 5 3 3 6 5 2 2 13 11 21 19 32 10 6 8 10 12 7 3 1 2 6 36 5 2 0 4 6 13 14 5 4 2 2 5 6 16 36 90 19 14 4 4 3 3 3 2 2 1 1 5 5 11 20 9 3 3 2 6 7 3 6 5 11 8 30 89 66 31 10 30 33 32 8 7 4 3 3 2 2 3 7 22 100 63 7 9 30 5 4 0 1 10 5 4 37 17 3 2 1 0 0 0 0 1 0 1 1 1 4 5 5 3 1 1 1 2 2 1 4 10 4 2 2 1 1 2 1 1 2 4 4 11 9 4 2 1 1 2 5 13 8 5 7 20 1 1 2 1 3 2 2 1 1 0 1 1 1 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 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 1 1 1 1 1 1 2 3 4 4 2 2 2 1 1 3 3 2 22 45 58 99 46 35 9 4 3 1 2 2 2 1 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 3H | 72 71 dtdd 2H J 11 20 40 51 | 45 44 t 2H J 56 | 38 37 dt 4H J 58 140 | 29 28 tt 2H J 9 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc(C(N)=O)s1 | ir: 3 2 2 4 3 2 1 2 4 3 1 2 2 3 4 5 10 19 17 5 4 1 1 2 3 1 2 6 3 1 2 3 3 1 1 3 2 2 6 74 25 4 2 2 2 2 2 3 2 1 2 2 2 1 2 2 2 1 3 5 13 16 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 2 3 6 5 3 4 2 1 1 5 2 1 2 2 2 5 5 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 1 8 3 3 2 2 3 2 1 4 15 8 4 3 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 34 62 3 2 2 1 2 3 5 11 4 15 100 10 3 1 2 2 2 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 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 3 3 3 3 2 5 5 5 16 8 4 1 2 3 1 0 2 3 1 0 3 5 63 25 2 1 2 1 2 2 1 1 3 3 1 53 71 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 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; 1HNMR: 74 74 d 1H J 71 | 69 69 dt 1H J 9 72 | 66 65 s 2H | 28 28 qd 2H J 8 67 | 13 12 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=CC(C(C)(C)C)=CC1=C(C)C | ir: 2 1 3 6 2 1 0 2 10 7 1 1 1 0 0 0 1 1 2 4 2 12 79 5 0 1 1 1 1 0 0 1 1 0 4 1 0 0 0 0 0 0 0 0 0 1 3 0 0 0 0 0 1 1 1 1 2 5 11 13 4 20 33 8 2 1 4 19 19 2 9 37 52 55 81 42 10 14 6 3 2 2 2 1 1 1 1 3 1 4 4 4 13 19 10 6 17 4 2 1 1 1 0 1 2 2 1 4 8 6 2 17 72 22 9 6 15 7 9 22 4 11 9 3 3 9 8 13 11 13 11 16 16 16 8 4 2 12 5 1 2 1 1 1 1 1 1 6 1 1 1 0 0 1 1 2 2 24 37 6 2 2 4 5 33 2 1 1 1 0 0 1 1 1 1 0 0 1 1 1 1 0 0 0 1 0 0 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 0 0 0 1 0 0 0 1 1 0 1 3 4 4 22 8 3 2 3 4 4 3 4 7 4 6 15 95 99 89 26 30 60 100 28 16 11 3 2 2 3 2 2 2 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 68 67 m 1H | 66 66 d 1H J 7 | 23 23 d 3H J 13 | 18 17 d 7H J 8 | 12 11 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1nn(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1 | ir: 2 3 3 2 2 2 2 2 1 2 2 3 2 2 3 4 2 3 2 2 1 2 3 4 4 5 2 3 2 5 3 3 4 5 5 3 5 5 4 2 24 12 52 6 8 5 3 2 4 1 2 3 3 2 3 3 3 6 3 2 2 2 2 2 2 2 2 5 4 4 2 2 3 2 2 5 2 2 3 2 2 2 2 2 2 2 2 2 6 5 2 2 2 2 2 2 2 3 3 3 2 2 2 2 2 2 2 2 4 6 3 3 2 2 2 3 3 2 2 3 4 2 2 5 3 3 2 2 3 2 1 2 2 2 2 6 18 4 8 6 2 3 2 5 15 13 6 10 6 6 2 2 3 2 2 1 2 36 2 2 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 4 2 2 2 3 2 1 3 7 6 1 27 100 32 14 4 0 2 4 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2; 1HNMR: 78 78 m 2H | 78 77 m 2H | 76 76 m 2H | 76 75 td 1H J 15 76 | 75 74 m 5H | 73 72 m 1H | 51 50 t 2H J 9 | 26 25 t 2H J 80 | 17 16 tt 2H J 65 81 | 14 13 dtd 2H J 65 74 140 | 9 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(=CNC(=O)Nc1ccc(F)cc1)C(=O)OCC | ir: 5 3 1 7 4 3 4 4 5 4 3 7 5 2 0 3 3 1 1 3 3 2 2 5 4 2 1 4 8 3 2 6 3 2 2 3 3 1 2 3 3 1 3 11 7 5 36 37 17 27 7 6 8 10 14 9 18 2 3 4 2 1 3 4 2 1 2 4 2 7 5 4 3 3 4 4 2 1 3 3 1 1 2 2 1 1 2 3 2 1 3 3 1 1 3 2 0 1 4 3 3 6 3 3 3 6 3 2 0 1 3 2 1 2 5 2 1 4 8 2 1 2 3 2 2 2 5 2 1 3 4 8 10 4 3 1 0 2 3 1 8 5 4 16 16 7 7 1 4 13 57 41 100 20 4 5 3 2 1 2 2 2 4 2 3 2 8 0 2 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 6 4 11 11 17 1 4 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 2 4 11 20 7 10 3 4 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0; 1HNMR: 85 84 d 1H J 77 | 84 83 s 1H | 74 74 m 2H | 70 69 m 2H | 43 42 qd 4H J 22 71 | 13 12 t 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(CC)c1ccc(F)cc1OC | ir: 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 3 2 4 2 2 1 1 2 1 1 1 2 2 2 2 1 2 5 2 3 2 2 1 2 2 1 2 2 2 4 2 1 4 10 36 22 12 0 6 3 2 1 2 2 9 10 15 18 14 4 9 23 6 17 14 6 2 1 2 2 1 1 4 4 2 1 2 5 3 2 2 2 1 2 5 4 2 2 2 2 1 1 2 1 2 2 3 5 3 2 3 1 1 2 3 3 3 4 5 3 4 5 6 2 3 4 4 2 1 2 2 1 4 3 2 1 1 2 2 1 2 2 2 5 10 3 2 3 9 57 10 2 24 12 3 4 5 3 2 2 2 4 13 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 2 2 2 3 2 1 3 3 8 5 5 10 22 5 10 100 28 12 5 8 10 5 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 dd 1H J 49 91 | 69 68 ddd 1H J 22 91 102 | 66 65 dd 1H J 21 122 | 52 51 q 1H J 16 | 50 50 dt 1H J 12 24 | 39 38 s 2H | 26 25 qt 2H J 14 75 | 10 9 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Nc2nc3c(s2)CCCC3c2cc(C)ccc2C)ccc1-n1cnc(C)c1 | ir: 5 2 1 1 2 2 4 6 8 2 6 4 4 4 2 1 4 2 2 2 1 1 1 2 1 1 0 1 1 1 3 2 3 1 5 4 6 5 9 3 2 7 2 6 8 5 6 4 1 1 2 3 17 8 11 7 6 11 2 3 1 1 1 1 7 5 17 15 14 17 5 9 13 6 12 9 2 10 9 2 1 4 1 2 2 1 1 4 3 3 3 5 4 6 6 9 7 22 4 6 5 14 4 2 2 3 19 12 7 26 18 11 23 10 6 4 5 3 5 8 5 4 3 5 4 5 20 8 5 6 7 5 3 1 2 2 1 1 1 1 0 1 5 6 4 2 4 1 3 4 9 11 6 4 9 15 3 0 3 1 1 0 2 2 20 3 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 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 2 4 4 4 2 3 4 4 5 3 3 6 6 4 8 25 17 25 23 100 16 8 5 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 0 2 3 10 21 3 3 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 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; 1HNMR: 88 87 s 1H | 79 79 d 1H J 16 | 77 76 d 1H J 79 | 75 74 m 1H | 72 72 dd 1H J 21 80 | 72 71 dq 1H J 11 84 | 70 70 d 1H J 21 | 70 69 m 1H | 69 68 d 1H J 21 | 42 42 td 1H J 7 51 | 39 39 s 2H | 29 28 m 2H | 24 23 m 9H | 22 21 m 1H | 21 20 m 1H | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(Nc2c(Cl)cccc2Cl)nc2ccc3nc(-c4ccoc4)[nH]c(=O)c3c21 | ir: 5 8 2 2 2 2 3 6 15 15 10 3 3 14 3 3 4 4 9 5 14 4 5 8 8 11 11 10 23 1 2 4 2 3 5 4 4 2 3 10 60 9 15 4 7 5 13 8 43 23 4 1 5 3 3 19 9 4 4 10 3 2 2 2 2 2 2 5 5 5 4 2 3 3 2 2 2 2 4 4 8 4 19 3 4 4 2 2 3 2 4 2 2 2 1 3 26 4 14 6 2 2 2 2 2 2 2 2 8 2 2 2 2 14 2 2 2 2 2 3 4 3 1 20 6 5 9 2 1 2 4 4 1 3 4 25 4 4 26 22 72 1 0 7 13 14 2 17 4 10 10 5 40 60 12 4 2 1 31 43 5 100 5 0 20 5 2 0 2 3 2 1 2 2 1 1 2 2 2 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 2 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 8 18 20 6 8 4 4 3 2 2 2 2 2 2 2 2 2 2 3 2 3 4 3 3 22 71 65 32 10 4 4 5 2 2 3 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 2 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 2 1 2 2; 1HNMR: 83 83 m 1H | 79 79 s 1H | 78 78 d 1H J 82 | 76 76 t 1H J 15 | 74 74 dd 4H J 29 81 | 73 72 t 1H J 10 | 72 71 t 1H J 81 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(O)(c1cccc(C(C)C)c1O)C1CC1 | ir: 4 3 2 2 3 3 5 2 2 2 2 4 2 2 2 2 2 2 5 3 6 2 4 4 3 1 1 2 1 1 1 2 2 1 1 3 2 6 18 14 26 7 5 2 3 3 6 5 19 9 1 2 1 1 1 2 1 1 1 2 1 1 4 5 2 5 8 6 4 2 7 6 7 12 16 8 22 9 15 43 18 3 9 6 1 8 16 15 14 12 14 14 30 14 9 6 1 3 6 7 6 8 4 7 9 8 4 2 1 1 3 1 1 2 2 3 3 6 4 5 6 9 8 6 6 5 3 2 2 5 6 2 2 5 3 2 1 2 7 8 30 8 3 2 2 2 3 5 7 11 2 2 3 3 2 0 1 2 3 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 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 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 1 1 1 1 1 1 1 1 1 1 2 2 0 1 2 2 1 2 2 2 2 2 4 2 2 2 5 4 6 6 10 9 7 10 12 17 8 7 8 8 5 28 100 40 3 5 5 3 1 2 2 1 1 2 2 2 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 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 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 72 71 dt 1H J 10 79 | 71 71 dd 1H J 12 83 | 70 69 t 1H J 81 | 67 67 s 1H | 45 45 s 1H | 32 31 pd 1H J 7 69 | 22 21 m 1H | 21 21 m 1H | 20 18 dq 1H J 79 141 | 13 12 dd 6H J 18 69 | 11 10 m 2H | 9 9 t 3H J 79 | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1ccc(S(=O)(=O)N(CCO)CCO)cc1 | ir: 9 8 15 13 9 14 18 9 7 12 18 16 15 51 1 22 21 6 19 44 29 50 55 27 23 25 12 16 27 39 39 11 22 27 28 58 18 7 4 8 2 2 3 2 7 6 3 9 4 8 5 26 8 7 11 35 18 26 7 3 2 4 16 25 8 7 13 6 9 7 14 9 6 6 6 2 3 7 1 2 6 13 13 14 89 78 23 17 14 24 22 29 30 70 23 54 49 86 48 36 10 42 30 11 17 4 5 4 0 3 3 3 1 4 6 2 4 3 4 12 11 5 6 8 4 22 8 3 4 1 2 3 3 2 3 1 2 1 2 2 2 3 33 5 12 12 19 11 13 45 70 45 7 14 6 4 3 2 2 2 2 3 20 9 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 2 2 1 2 3 2 2 3 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 2 1 2 3 5 1 2 3 5 1 3 4 4 1 4 4 5 0 19 15 17 100 15 8 5 41 65 71 49 9 4 2 3 2 1 1 2 3 1 2 2 5 11 17 19 47 16 16 4 3 2 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 92 92 s 1H | 78 77 m 2H | 77 76 m 2H | 38 38 td 4H J 60 68 | 34 33 t 2H J 60 | 33 32 t 4H J 68 | 22 21 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1(C)COCCN1C(=O)OCc1ccccc1 | ir: 10 5 7 3 2 4 6 15 21 15 17 10 24 35 6 13 37 11 5 7 2 10 1 2 4 5 3 11 13 11 21 5 5 3 3 2 2 3 36 24 78 36 5 2 2 1 4 2 1 1 1 1 1 1 1 12 3 2 2 3 8 10 5 4 5 2 4 4 12 0 3 4 6 12 38 7 3 2 4 4 1 0 2 2 1 1 11 12 7 6 5 4 3 1 5 3 3 5 27 10 2 2 2 3 8 13 2 2 2 2 1 3 5 4 20 8 3 7 8 16 9 15 13 6 8 3 4 6 18 9 10 9 4 15 16 29 18 7 3 2 2 5 14 34 35 9 5 5 1 3 9 100 12 4 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 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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 2 2 2 3 2 3 5 3 2 2 3 2 7 17 32 13 24 39 20 12 8 4 1 2 2 6 3 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 m 6H | 52 51 s 2H | 42 42 d 1H J 108 | 40 39 d 1H J 108 | 39 37 m 5H | 37 37 s 3H | 14 14 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CN1CCc2ccccc21 | ir: 0 9 15 4 0 4 11 7 1 4 7 9 10 5 6 2 1 5 6 2 1 5 6 2 1 5 5 2 2 7 7 3 2 6 5 1 2 6 5 2 10 28 26 16 3 6 5 3 9 6 4 0 3 7 4 0 3 7 4 0 4 7 3 0 4 7 3 2 10 10 14 14 9 11 13 10 9 6 3 1 5 6 2 2 5 6 4 9 23 11 4 3 8 9 27 10 7 6 4 4 30 35 3 4 8 6 1 24 19 5 2 6 11 7 1 4 7 3 2 4 6 4 1 7 11 4 7 6 7 3 1 5 6 2 1 5 7 21 30 6 20 13 2 5 5 2 3 5 6 18 38 6 5 3 5 9 45 40 3 3 34 39 5 6 4 1 3 6 4 1 4 7 3 0 4 6 3 1 4 6 3 1 4 6 3 1 4 6 2 1 4 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 4 2 2 5 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 0 3 6 3 1 4 6 3 1 4 6 3 1 4 5 3 1 4 5 2 2 4 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 5 4 2 3 5 4 2 3 5 5 5 5 7 4 2 4 7 5 10 13 8 13 43 100 8 4 2 5 6 3 2 4 6 3 2 4 5 3 2 4 5 3 2 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 1 3 5 4 1 3 5 4 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5; 1HNMR: 85 85 t 1H J 9 | 80 80 dd 1H J 14 74 | 73 72 m 2H | 70 70 td 1H J 14 79 | 41 41 td 2H J 9 42 | 32 32 td 2H J 9 43 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1sc(NCc2ccc(Cl)cc2)nc1Cl | ir: 5 5 5 5 3 2 2 3 4 3 3 5 6 6 14 5 4 3 8 14 2 2 2 2 2 1 1 1 1 2 1 2 2 4 5 3 2 2 1 2 2 1 2 2 2 2 2 3 3 1 3 4 7 18 17 38 19 13 2 0 1 2 5 2 1 1 1 1 1 7 1 0 1 1 1 1 1 2 1 4 5 3 4 4 2 3 2 1 1 1 1 4 1 27 11 5 3 2 2 4 3 15 8 2 4 3 4 5 3 2 1 1 2 2 14 4 1 2 4 9 17 16 8 7 10 3 1 1 1 1 2 6 2 1 1 1 1 1 2 2 2 3 8 13 100 13 13 12 13 4 8 10 26 4 3 2 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 2 1 1 1 2 1 1 4 12 8 40 19 21 16 11 24 7 2 2 2 1 1 1 1 1 1 2 4 3 2 1 2 4 8 7 6 19 18 30 11 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 100 100 s 1H | 74 74 m 2H | 74 73 dt 2H J 9 80 | 72 72 t 1H J 48 | 48 48 dt 2H J 9 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cccc(-c2nc(-c3ccc(Cl)c(CO)c3)cc(N3CCOCC3)n2)c1 | ir: 12 12 12 8 2 7 3 3 2 1 3 2 2 3 5 4 2 2 2 2 2 1 2 1 2 3 3 2 2 3 4 4 3 2 3 3 3 2 1 1 2 2 1 2 2 3 13 10 4 5 2 2 3 27 10 4 3 2 2 2 2 2 4 2 3 6 13 6 3 3 1 3 5 7 2 1 3 4 7 4 3 5 3 8 10 4 7 14 7 3 2 2 3 2 4 2 5 4 2 1 2 2 1 1 2 1 4 5 1 1 1 3 2 1 2 2 2 3 1 1 1 1 1 1 2 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 4 17 2 4 100 19 14 2 6 17 3 3 3 5 24 10 3 10 28 5 2 4 6 6 7 2 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 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 2 1 1 1 1 1 5 2 1 2 6 19 17 21 8 2 2 1 1 1 8 1 1 1 1 1 0 1 2 1 9 26 0 2 1 0 1 1 1 1 1 1 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 78 77 ddd 1H J 11 21 97 | 76 76 m 2H | 75 75 d 1H J 87 | 74 73 t 1H J 21 | 73 72 dd 1H J 77 98 | 69 69 s 1H | 68 67 ddd 1H J 13 22 77 | 47 47 dd 2H J 9 58 | 40 40 s 2H | 38 38 dd 4H J 48 56 | 36 36 dd 4H J 48 55 | 29 28 t 1H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1sc2c(c1Cl)CCNCC2 | ir: 1 2 4 1 1 1 1 1 0 1 1 2 4 1 1 1 1 10 6 16 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 5 2 7 6 2 3 6 22 3 5 2 3 2 3 5 1 4 3 1 1 2 1 3 7 2 2 11 14 6 2 2 2 2 2 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 3 1 0 2 3 2 2 2 21 62 12 2 1 1 2 1 2 1 1 3 8 3 5 18 100 58 23 4 0 4 4 2 2 6 3 4 0 9 13 7 4 4 2 3 5 2 1 1 1 1 1 1 1 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 3 2 1 2 3 2 1 1 2 2 0 6 2 3 1 2 1 1 0 1 1 1 0 1 1 1 1 1 2 2 0 1 4 11 24 7 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 30 30 m 4H | 28 28 t 4H J 54 | 27 26 p 1H J 45 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1(c2ccccc2)C(=O)NCc2ccccc21 | ir: 1 1 1 1 0 2 4 2 1 1 3 1 3 2 7 2 5 9 6 1 8 4 5 4 4 7 16 8 1 4 8 23 9 28 19 11 9 15 10 12 11 39 28 38 37 11 3 12 4 7 11 4 18 11 6 1 1 0 2 2 0 1 1 4 2 4 19 11 7 2 2 6 7 1 5 1 1 2 1 1 3 2 1 0 1 1 1 3 1 6 2 1 11 9 4 3 1 2 2 1 1 1 0 1 1 1 1 1 3 1 4 11 7 2 7 6 3 6 3 6 12 7 1 3 4 3 4 8 3 37 13 2 1 1 3 13 1 4 3 4 24 21 6 59 33 55 4 18 4 15 19 6 27 4 24 3 2 1 3 9 3 1 0 1 0 0 0 1 1 0 1 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 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 2 1 2 3 2 2 2 3 2 2 16 11 19 54 31 14 8 2 2 2 2 0 1 2 1 2 1 1 4 2 3 4 3 2 13 6 40 100 48 18 9 4 1 1 1 1 1 1 0 1 1 1 0 0 0 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1; 1HNMR: 80 79 s 1H | 77 77 d 1H J 75 | 74 73 m 7H | 73 72 ddt 1H J 7 18 70 | 72 72 td 1H J 13 69 | 70 69 tt 1H J 22 121 | 69 69 dq 1H J 9 18 | 69 69 dq 1H J 9 19 | 64 64 t 1H J 44 | 46 45 m 2H | 44 43 dq 1H J 55 73 | 37 36 m 2H | 14 13 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc([C@@H]2C[C@H]2N(CC2CC2)C(=O)OC(C)(C)C)ccc1F | ir: 31 30 16 13 9 5 4 19 12 6 22 10 11 17 3 3 2 3 2 1 1 1 2 2 13 3 3 2 3 6 3 2 2 3 13 5 14 11 5 5 8 13 4 6 5 4 2 3 3 1 2 2 1 9 26 4 3 1 3 2 2 7 4 6 2 3 5 1 6 4 19 5 2 1 1 4 1 1 1 3 4 1 1 1 2 4 2 3 2 2 2 2 1 2 2 2 2 3 3 7 2 3 3 7 11 28 18 2 1 1 43 4 2 1 2 3 4 5 28 11 12 13 21 29 27 12 1 8 10 17 6 7 7 2 2 2 2 2 1 3 5 5 3 3 4 7 62 41 34 11 33 14 100 7 5 3 1 1 2 2 4 3 1 2 1 12 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 4 1 2 1 1 1 1 1 1 2 2 11 18 19 31 21 25 40 31 20 9 6 6 2 1 2 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 78 ddd 1H J 7 21 36 | 73 73 m 1H | 72 72 dd 1H J 83 101 | 39 38 s 3H | 38 37 td 1H J 64 76 | 33 32 d 2H J 49 | 25 24 m 1H | 19 18 td 1H J 59 75 | 15 14 s 8H | 14 13 m 2H | 6 5 m 2H | 3 2 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N2CCN(Cc3cnc(N)nc3N)CC2)cc1 | ir: 6 6 2 3 4 3 4 9 7 5 14 3 6 4 3 8 10 7 5 4 6 5 3 7 11 6 8 4 4 4 2 6 6 3 6 6 8 3 13 7 30 19 12 38 18 13 12 12 6 7 5 4 6 8 8 6 6 4 9 8 5 4 4 4 3 4 11 1 3 6 8 4 1 1 2 4 3 2 4 7 19 4 4 5 6 3 3 13 7 6 3 3 1 1 1 6 3 3 5 8 8 2 4 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 4 3 2 1 1 0 2 4 2 3 5 3 1 1 2 2 1 3 2 3 3 3 6 8 23 86 52 20 8 17 32 60 32 12 9 4 3 3 97 100 2 2 3 2 1 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3 6 16 18 5 0 3 1 1 1 1 1 1 1 0 0 1 1 1 2 2 39 17 4 4 1 1 1 1 1 2 3 3 97 37 14 4 2 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; 1HNMR: 79 79 t 1H J 9 | 72 71 m 2H | 69 69 m 2H | 60 59 s 2H | 58 58 s 2H | 39 38 d 2H J 10 | 32 31 m 4H | 29 29 m 4H | 24 23 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(C(=O)O)n1 | ir: 6 4 5 4 5 3 3 3 4 3 3 3 3 3 3 3 4 4 4 3 4 3 9 6 7 4 3 3 4 3 4 4 3 3 4 4 3 3 3 4 3 3 3 4 3 2 3 42 12 7 3 4 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 5 5 4 7 6 7 5 3 4 3 8 8 4 4 3 3 4 3 3 3 3 3 3 4 4 6 3 3 4 3 3 3 4 3 3 3 4 3 3 4 5 5 3 3 4 7 5 6 4 3 3 6 9 5 4 3 3 3 3 3 3 3 3 3 5 7 5 3 3 3 3 7 7 7 3 3 3 3 3 3 3 3 3 4 4 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 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 4 3 3 3 4 4 3 4 18 9 6 3 4 3 3 3 0 70 100 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 84 83 dd 1H J 16 73 | 80 79 m 2H | 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(Nc1ccc(C(F)(F)F)cc1)C1=C(O)COC1=O | ir: 3 4 1 3 2 2 1 1 1 1 1 1 1 2 15 5 0 1 2 1 1 2 8 1 1 5 2 1 1 4 3 26 13 7 2 1 8 7 3 6 2 2 2 0 2 3 2 0 2 2 1 0 1 3 3 17 5 100 8 8 7 1 2 5 10 4 10 5 1 1 2 2 6 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 6 67 9 3 0 7 16 1 4 6 13 2 0 1 5 9 49 3 3 2 1 2 8 3 1 1 2 1 2 3 1 1 1 2 2 6 1 9 1 1 5 1 1 1 1 1 1 1 1 1 1 24 1 1 2 1 1 1 1 3 4 19 34 3 1 2 2 12 9 2 1 0 0 29 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 3 2 8 15 4 4 5 23 32 19 5 3 1 2 1 0 1 1 1 1 1 1 1 1 2 1 11 6 4 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 78 m 3H | 78 77 dq 3H J 14 75 | 49 49 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(Nc2nc3cccc(CC4CCC(O)CC4)n3n2)cc1F | ir: 7 6 4 6 7 5 3 5 8 5 5 10 12 12 15 6 4 3 1 2 4 2 2 3 3 1 1 2 3 2 1 2 2 1 2 5 8 7 2 5 3 0 1 4 2 7 12 19 38 17 13 5 14 14 13 15 17 6 4 5 3 1 3 3 4 8 7 30 29 2 4 5 4 3 6 5 1 1 2 3 2 1 3 4 3 19 23 20 28 19 7 7 14 23 11 13 9 10 10 8 5 4 8 7 2 17 18 38 23 40 20 9 3 5 7 13 14 8 13 27 6 7 19 11 5 9 6 6 4 6 9 5 22 16 11 21 23 6 6 2 4 7 21 9 14 9 5 9 12 9 10 11 6 3 5 9 31 16 4 1 1 3 10 4 3 25 5 1 1 3 2 2 4 2 1 0 2 3 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 0 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 2 3 4 4 7 8 7 9 20 10 14 13 10 10 10 10 30 32 88 26 62 100 32 5 14 7 4 9 10 14 11 2 3 3 2 2 2 2 2 1 3 3 7 8 5 29 13 19 13 4 3 2 3 2 1 1 2 2 1 1 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 94 93 s 1H | 79 79 dd 1H J 13 90 | 78 77 dd 1H J 50 80 | 76 75 dd 1H J 78 89 | 75 74 dd 1H J 22 80 | 71 71 dd 1H J 22 121 | 71 70 dq 1H J 13 79 | 38 37 pd 1H J 46 55 | 30 30 dd 2H J 13 60 | 28 28 d 1H J 46 | 26 26 s 2H | 21 20 hept 1H J 60 | 18 16 m 4H | 15 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2c(c1)SC(c1ccccc1)C(c1ccc3c(c1)NC(=O)CO3)=C2 | ir: 7 2 0 2 8 7 5 7 5 4 4 2 3 7 5 4 2 2 5 2 4 12 5 6 2 3 4 5 3 7 31 28 12 2 6 4 4 7 4 7 21 4 2 2 2 1 1 2 1 0 4 8 6 3 8 6 3 2 1 1 2 2 1 1 2 0 4 14 9 9 2 1 1 3 1 2 1 1 2 2 3 2 1 3 3 2 1 4 3 3 1 1 8 4 5 3 3 5 3 5 3 3 1 1 1 1 1 1 1 1 2 2 5 4 4 5 8 8 6 9 5 3 1 2 4 6 1 1 3 2 2 2 5 9 4 18 3 1 1 2 3 5 2 33 100 3 2 2 7 6 11 5 3 7 10 23 4 11 23 2 1 1 2 2 1 2 1 1 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 1 1 1 0 1 1 1 2 1 2 1 2 4 2 5 2 4 15 17 44 20 19 3 1 3 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 3 15 15 18 22 4 7 2 2 2 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 90 s 1H | 81 81 d 1H J 21 | 79 79 dd 1H J 21 81 | 78 78 d 1H J 22 | 75 75 d 1H J 80 | 74 73 m 7H | 70 69 d 1H J 18 | 69 69 d 1H J 84 | 50 49 dd 1H J 9 17 | 46 46 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cccc2c1COC(=O)N2 | ir: 47 47 29 13 15 12 15 7 7 10 11 6 6 7 11 18 12 32 23 8 6 9 10 6 12 57 35 44 30 13 10 7 8 10 10 5 7 9 8 4 6 10 6 4 7 19 29 29 32 21 18 15 13 13 7 5 8 9 8 4 6 9 6 3 7 8 6 3 7 8 12 17 7 8 4 4 6 7 5 4 9 14 11 16 7 7 4 4 7 14 6 8 8 22 10 5 7 7 3 4 8 7 4 6 13 36 19 16 10 6 4 8 9 9 4 6 9 11 6 11 13 8 6 8 8 5 4 6 9 10 18 8 8 4 4 6 7 4 5 9 10 5 4 7 7 4 4 7 7 6 8 11 39 65 24 17 7 0 24 62 55 78 25 7 7 6 6 6 5 4 5 7 5 4 5 7 5 4 5 7 5 4 5 7 5 4 6 7 5 4 7 7 5 4 6 6 4 4 6 6 4 4 6 6 4 4 6 6 4 5 7 6 4 5 7 6 4 5 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 6 7 5 4 6 7 5 4 6 7 4 4 6 7 5 4 6 6 4 4 6 6 4 5 7 7 6 5 7 6 4 5 7 6 4 5 7 6 4 6 7 6 3 5 8 5 5 9 16 22 1 22 11 8 6 6 8 5 4 6 8 5 3 6 9 7 6 10 44 12 44 10 18 10 39 36 21 31 12 22 100 98 30 7 6 6 5 6 6 6 5 6 5 4 5 6 6 4 5 6 5 4 5 6 5 4 5 6 5 4 6 7 6 5 6 7 5 4 5 6 5 4 5 6 5 4 6 6 5 4 6 6 5 5 6 6 4 4 6 6 4 5 6 6 4 5 6 6 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6; 1HNMR: 94 94 s 1H | 73 72 dd 1H J 12 83 | 72 71 t 1H J 81 | 65 64 dd 1H J 11 77 | 54 53 s 2H | 52 51 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1c(Oc2cc(C)cc(C)c2)n(C/C=C\c2ccccc2)c(=O)[nH]c1=O | ir: 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 3 2 1 0 1 0 5 1 3 0 0 0 0 1 1 0 0 0 2 1 8 5 3 1 1 0 1 1 0 1 1 0 0 2 1 3 0 0 0 1 2 1 0 1 0 0 2 0 0 0 0 0 0 0 0 1 0 0 0 1 4 1 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 0 1 1 0 2 1 1 0 0 0 1 1 1 1 0 0 0 0 1 1 6 0 0 0 0 0 0 1 1 1 9 0 0 0 0 7 1 6 1 100 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 0 1 2 3 12 7 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 2 7 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 4H | 73 72 m 1H | 68 67 m 1H | 66 66 d 2H J 21 | 65 65 dt 1H J 15 93 | 61 60 dt 1H J 49 95 | 45 45 dd 2H J 16 49 | 25 25 q 2H J 75 | 23 23 s 6H | 12 11 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)[C@@H]2CC3[C@H](C(=O)NCC(N)=O)[C@@]3(C)C[C@@H]21 | ir: 2 2 3 2 2 3 3 3 5 5 4 4 2 4 4 7 3 8 4 4 4 4 4 7 4 5 7 10 12 10 10 15 26 15 31 13 6 12 7 4 4 4 3 3 2 13 4 2 4 7 4 3 4 4 4 5 8 11 4 3 4 3 3 5 4 3 3 2 4 4 2 4 3 3 2 2 3 3 4 3 3 3 2 2 3 3 2 3 3 3 2 2 3 3 3 3 3 2 2 2 3 3 3 2 2 5 2 2 3 3 2 2 3 3 3 3 3 5 7 6 4 3 4 3 4 5 2 3 3 3 2 3 4 2 2 3 3 4 4 4 9 7 27 18 9 8 23 8 9 4 2 4 3 2 2 8 5 0 77 25 4 6 4 3 3 3 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 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 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 3 2 2 2 3 3 3 3 2 3 3 4 13 5 4 13 2 3 3 2 2 2 2 2 2 2 3 2 2 3 3 2 3 23 5 3 6 7 4 8 100 9 6 3 4 7 44 30 3 3 4 3 3 3 3 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 75 75 t 1H J 54 | 69 68 s 2H | 39 38 m 2H | 24 23 d 1H J 62 | 20 19 m 2H | 17 17 ddd 1H J 38 51 128 | 16 15 ddd 1H J 52 67 128 | 15 14 dd 1H J 61 125 | 10 10 d 6H J 59 | 9 9 d 3H J 15 | 9 9 ddd 1H J 35 62 69 | 5 4 td 1H J 38 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCCN1c1cccc(-c2ccc3c(c2)CC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)O3)c1 | ir: 2 13 2 3 2 3 5 3 3 1 2 3 2 4 1 2 3 4 6 5 5 10 6 8 7 9 2 4 3 1 4 15 30 15 2 0 2 3 6 8 4 4 7 14 10 3 28 99 30 1 1 2 2 7 17 32 9 1 6 5 7 4 3 11 18 13 100 31 42 16 21 7 2 25 7 3 13 3 14 8 4 4 16 19 4 4 3 2 2 2 15 9 5 7 22 22 30 20 9 6 52 3 1 3 10 56 1 1 2 2 11 14 9 3 16 7 2 11 19 5 5 2 6 13 14 10 8 4 4 9 11 16 7 3 1 1 1 3 1 8 58 36 15 2 0 2 3 4 25 53 29 15 10 3 3 27 6 8 7 13 28 5 2 2 3 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 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 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 2 5 3 5 2 3 2 3 2 9 20 9 52 67 46 19 13 5 6 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 76 75 dt 1H J 9 19 | 74 73 m 4H | 73 73 m 4H | 71 71 d 1H J 76 | 39 38 m 2H | 35 34 dp 1H J 14 142 | 33 32 ddt 1H J 15 29 145 | 26 26 t 2H J 54 | 21 20 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)(CCO)CC(=O)NCCCCCO | ir: 4 7 7 8 21 6 5 9 3 15 13 17 13 29 39 24 40 50 41 32 45 18 18 18 14 44 44 14 8 22 6 16 18 7 3 5 9 6 16 20 8 7 4 9 8 3 3 2 5 7 4 6 6 5 8 6 5 2 3 9 3 1 4 7 8 4 4 4 5 5 3 6 7 6 2 5 9 5 7 5 11 6 7 25 17 19 59 53 47 59 50 32 36 44 28 18 66 28 10 7 11 6 7 4 7 24 19 20 7 12 10 6 3 5 7 4 6 5 10 14 22 16 7 6 6 3 3 6 9 11 11 3 7 4 6 2 3 3 1 3 4 3 12 12 36 48 43 100 7 9 3 2 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 4 2 3 5 6 8 5 4 3 2 9 5 29 27 17 8 5 3 3 4 11 61 31 29 47 4 9 4 4 3 1 2 1 2 2 3 18 13 27 35 9 12 14 10 8 3 5 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 1 1 1 1 0 1 1; 1HNMR: 68 68 t 1H J 44 | 53 53 s 1H | 38 37 dtd 1H J 55 63 119 | 37 35 m 3H | 35 35 t 1H J 55 | 31 31 td 2H J 44 56 | 26 26 m 1H | 26 25 d 1H J 178 | 23 22 d 1H J 176 | 20 19 dt 1H J 64 147 | 17 16 dt 1H J 64 147 | 16 15 m 4H | 15 14 m 2H | 13 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(N(CC(C)O)CC(C)O)cc1 | ir: 7 10 0 6 9 7 1 5 9 10 24 14 7 6 6 11 4 3 1 2 5 3 1 1 1 1 5 5 3 1 1 1 1 1 1 2 2 1 0 1 0 0 1 1 1 2 2 1 1 0 1 1 3 1 2 6 50 3 2 12 5 2 1 1 1 1 6 13 3 3 6 7 9 3 9 2 2 2 1 3 1 3 2 8 9 7 12 10 55 43 22 8 8 6 1 2 4 3 3 3 2 3 4 1 1 2 2 1 0 1 0 2 12 5 4 5 20 10 4 3 5 3 6 6 3 4 5 2 6 3 0 1 1 2 0 0 1 0 0 0 1 1 2 32 13 2 1 1 1 2 5 18 3 4 2 1 0 0 0 0 0 0 2 0 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 1 1 0 1 1 1 1 1 1 1 1 2 3 9 4 8 35 5 8 4 4 3 0 38 100 10 6 2 1 2 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 2H | 68 68 m 2H | 44 44 q 2H J 64 | 39 38 qq 2H J 52 68 | 36 36 d 2H J 55 | 35 34 dd 2H J 51 121 | 32 31 dd 2H J 51 121 | 14 14 t 3H J 64 | 13 12 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)SCC1CCCCCCCSC[C@@H](C(=O)OCc2ccccc2)NC1=O | ir: 4 4 2 5 3 3 3 2 1 1 4 1 1 2 5 1 1 2 2 1 1 2 2 1 2 4 4 2 5 7 11 9 4 4 9 18 11 5 13 4 21 18 6 12 9 7 3 9 5 2 4 1 3 1 2 1 1 2 2 0 0 1 1 1 1 1 2 11 4 3 1 2 4 1 2 2 3 2 3 2 0 1 0 0 0 1 1 2 5 5 1 1 2 2 3 1 7 8 2 2 2 1 1 1 4 5 4 8 17 7 17 12 8 6 7 5 10 9 4 11 15 26 14 7 5 2 5 5 4 5 3 2 3 2 2 22 7 29 4 4 8 18 25 27 25 58 100 77 15 3 3 1 1 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 1 1 2 2 3 6 5 8 7 9 7 10 8 11 29 18 9 81 14 12 2 1 1 1 1 0 0 1 0 0 1 1 2 1 2 2 10 10 3 12 7 17 28 22 12 16 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 4H | 73 73 m 1H | 69 69 d 1H J 91 | 52 51 m 2H | 44 43 dt 1H J 55 92 | 33 32 dd 1H J 53 139 | 32 31 dd 1H J 57 141 | 30 30 dd 1H J 54 140 | 29 29 dd 1H J 59 141 | 27 26 tt 1H J 59 66 | 26 24 m 2H | 24 23 s 2H | 18 17 dddd 1H J 65 81 106 115 | 16 13 m 12H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc2c(c1)CN(C(=O)C(F)(F)F)C2 | ir: 5 15 11 10 8 8 7 8 3 9 6 5 2 5 6 3 5 6 7 12 4 4 6 5 4 4 6 4 5 5 6 3 31 17 9 5 4 6 4 3 3 4 4 3 3 4 4 3 4 4 3 5 24 24 15 9 4 6 5 3 6 6 4 2 3 5 4 4 8 5 3 3 3 4 3 2 3 3 9 14 13 8 5 11 13 6 6 9 7 5 2 6 10 8 7 10 15 10 25 45 7 3 7 5 3 4 3 4 4 4 2 3 4 3 2 3 5 3 2 3 4 4 3 4 6 4 2 3 5 4 4 4 8 8 3 3 4 2 2 4 5 4 2 5 5 2 6 16 21 3 4 7 9 8 11 25 100 24 5 0 4 8 22 23 7 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 3 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 2 2 3 3 2 3 3 3 3 2 3 3 3 3 3 3 2 3 3 3 3 3 4 3 3 4 4 3 3 4 4 3 3 10 8 11 48 28 10 6 2 4 4 3 2 3 3 3 2 3 4 3 3 4 43 52 10 3 3 3 3 3 3 4 4 4 35 26 5 5 5 3 4 3 3 3 3 3 4 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 4 4 3 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 71 70 dt 1H J 9 82 | 66 66 dt 1H J 9 20 | 66 65 dd 1H J 22 82 | 47 46 d 2H J 8 | 46 46 s 2H | 40 40 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCC(=O)N1CCC(Oc2ccccc2Cl)CC1)c1cn(-c2cc(F)cc(F)c2)nn1 | ir: 1 2 10 3 4 2 3 2 1 2 4 3 2 6 5 2 3 3 4 1 4 6 4 2 2 3 19 35 10 14 29 3 2 4 9 7 3 4 8 3 4 8 24 50 15 11 7 5 4 5 2 2 2 6 4 0 7 7 13 1 2 3 2 1 3 12 29 37 10 5 3 3 3 6 6 3 3 3 1 1 5 12 2 2 3 3 1 3 3 2 1 1 3 2 1 3 5 3 2 2 3 3 1 5 2 4 3 3 5 3 2 2 3 3 1 3 7 5 10 3 5 11 14 33 33 17 16 11 6 6 5 3 4 7 12 7 15 13 4 29 21 3 2 7 8 83 18 39 22 39 5 3 2 1 3 2 2 2 15 6 3 2 2 9 2 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 4 6 3 5 2 0 2 4 4 0 24 16 36 100 56 9 20 5 5 2 3 2 2 3 2 2 2 2 2 2 3 2 3 6 4 4 16 15 58 8 6 4 3 4 5 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 90 90 s 1H | 81 80 t 1H J 60 | 74 73 m 1H | 73 72 td 1H J 15 78 | 72 71 m 2H | 70 69 m 2H | 69 68 tt 1H J 22 121 | 45 45 p 1H J 46 | 41 40 d 2H J 59 | 38 37 ddd 2H J 60 87 121 | 34 33 ddd 2H J 60 87 122 | 23 22 dddd 2H J 45 60 88 131 | 21 20 dddd 2H J 46 60 88 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C)cc(C(=O)Nc2cnc(Cl)cc2Cl)cc1C | ir: 2 1 1 3 3 4 1 1 1 1 0 1 1 1 0 1 3 3 1 1 1 1 0 1 1 1 2 7 8 3 1 2 3 1 8 14 7 1 4 3 4 9 100 13 2 2 2 2 2 1 1 1 6 2 1 1 1 1 1 1 1 0 6 1 5 19 12 6 2 3 2 5 1 1 1 1 0 0 1 1 3 2 3 5 3 4 1 1 0 1 2 1 0 0 2 2 3 8 1 1 1 3 2 1 0 3 10 2 7 1 1 1 0 2 3 1 1 1 3 1 0 1 1 0 1 1 2 1 1 1 1 1 3 2 2 4 12 10 10 5 1 1 1 1 2 2 13 17 2 1 3 13 5 6 2 2 1 2 1 1 5 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 2 5 5 2 8 16 10 3 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 2 3 3 6 13 19 9 16 10 4 2 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0; 1HNMR: 98 98 s 1H | 88 88 s 1H | 77 77 s 2H | 74 74 s 1H | 38 38 s 3H | 22 22 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc(OC(F)(F)F)ccc1Br)C(F)(F)F | ir: 4 2 2 3 6 5 6 3 3 3 3 2 2 2 3 4 6 11 2 2 2 1 2 2 3 2 2 3 7 2 2 2 4 5 4 3 3 13 8 24 32 31 13 12 8 6 3 4 5 3 2 2 4 20 15 7 2 1 2 2 2 3 1 2 3 3 4 13 26 15 5 2 3 3 2 3 35 2 4 5 2 1 2 3 1 1 2 3 1 1 3 3 2 5 13 12 1 37 100 23 46 30 10 6 4 2 1 2 2 2 5 4 3 4 3 2 2 4 4 3 2 2 2 1 1 2 2 1 1 2 2 1 1 2 3 7 10 4 3 1 0 3 4 0 4 34 42 39 13 2 5 12 12 12 60 70 10 3 5 4 2 6 13 10 3 1 1 3 2 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 3 9 8 3 11 30 43 9 7 1 2 4 2 1 2 2 1 1 3 3 2 1 3 3 5 6 10 13 20 30 27 22 11 5 4 3 2 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 86 q 1H J 10 | 76 75 d 1H J 86 | 74 73 d 1H J 21 | 70 69 dd 1H J 22 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1nccc1-c1cnn2c(=O)cc(-c3ccc4c(cnn4CC)c3)[nH]c12 | ir: 4 6 7 4 0 2 4 3 2 10 9 7 11 8 5 6 14 19 12 6 5 9 4 2 1 3 3 1 2 3 7 2 1 3 5 1 2 6 3 7 5 7 5 4 6 5 14 11 45 60 39 30 52 13 11 9 4 4 3 2 3 3 2 0 3 7 14 19 29 5 4 6 7 9 5 5 47 17 5 2 4 3 5 8 11 10 6 4 4 2 1 3 6 4 5 6 17 28 7 5 4 2 1 1 3 2 2 5 6 15 4 5 5 4 8 9 9 17 6 13 6 3 4 4 4 3 2 4 4 8 7 8 12 21 9 11 7 4 3 17 11 9 3 10 9 2 2 2 21 4 1 2 11 19 3 5 2 1 21 6 5 36 3 5 15 8 12 9 2 0 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 3 1 1 2 2 1 3 3 2 1 2 5 3 8 13 7 25 34 24 25 17 5 2 3 2 2 2 2 1 1 2 2 2 1 3 2 2 1 2 4 1 2 12 5 3 62 100 26 6 5 2 5 2 3 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 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 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 85 84 s 1H | 83 83 t 1H J 18 | 80 80 d 1H J 17 | 79 79 s 1H | 79 78 dd 1H J 15 90 | 76 75 m 2H | 65 64 d 1H J 37 | 59 59 s 1H | 42 41 dq 4H J 51 211 | 15 15 td 6H J 9 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(NC(=O)COC(C)=O)c1C(N)=O | ir: 5 2 0 4 4 3 1 6 8 4 1 7 19 10 21 23 7 5 1 8 16 14 20 7 10 12 4 5 5 8 23 62 17 5 6 6 3 7 8 6 4 3 5 7 3 1 6 6 11 17 45 31 24 6 6 8 10 14 17 21 7 3 4 3 4 3 5 5 8 13 13 8 3 2 5 4 3 2 7 8 5 4 5 3 1 1 3 2 1 2 3 3 0 1 5 4 0 2 4 6 2 4 7 5 1 2 3 3 0 9 15 4 3 4 6 3 4 7 5 3 4 9 13 10 1 13 21 5 4 3 3 2 1 3 8 5 1 4 3 2 4 16 19 7 10 7 4 9 28 19 5 4 6 11 9 3 7 63 100 29 42 37 2 4 3 2 2 1 2 3 2 0 2 3 1 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 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 2 4 2 1 2 4 3 1 3 5 3 4 8 10 7 11 12 30 13 11 4 5 3 1 2 3 2 1 3 3 2 1 3 5 18 28 6 4 3 2 8 18 16 14 11 6 5 17 34 11 5 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0; 1HNMR: 76 75 dd 1H J 12 81 | 74 73 m 1H | 71 70 s 2H | 69 69 dd 1H J 12 80 | 48 48 s 2H | 39 39 s 3H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NC(=O)c2ccc(I)cc2/C1=C/Nc1ccc2ncccc2c1 | ir: 0 1 6 2 0 1 0 0 1 6 1 1 2 0 3 0 3 4 6 1 1 2 1 0 1 1 2 1 2 5 2 1 1 16 2 5 17 23 6 7 6 3 5 1 2 0 1 1 1 1 3 3 3 16 16 19 81 44 10 3 1 6 5 2 16 6 3 1 15 11 2 2 1 0 0 2 1 1 0 0 1 0 0 1 2 1 1 1 2 2 1 1 1 3 0 1 1 5 0 9 1 3 2 7 2 0 4 0 1 1 4 13 1 1 3 2 0 1 2 6 1 1 1 3 4 13 2 1 3 0 0 0 1 1 4 2 2 4 11 11 4 0 1 16 7 3 3 4 100 12 8 38 1 9 7 8 5 9 1 1 2 44 10 3 1 5 9 2 3 5 5 26 5 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 1 0 0 0 1 0 0 0 1 4 1 4 33 45 9 6 1 2 3 1 0 0 1 1 1 1 1 0 1 1 1 2 3 2 6 9 8 42 20 3 2 6 3 2 3 2 1 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 dd 1H J 17 41 | 84 83 d 1H J 70 | 82 82 dt 1H J 19 85 | 80 79 d 1H J 81 | 79 78 d 1H J 22 | 78 77 m 2H | 77 76 dd 1H J 22 84 | 75 75 t 1H J 22 | 74 74 dd 1H J 41 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C[C@H]1S[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21 | ir: 7 2 2 2 2 2 0 1 2 2 0 1 2 1 2 2 3 1 1 2 2 2 2 3 9 1 3 2 1 1 1 1 1 1 1 1 1 2 3 3 3 20 10 30 22 6 2 3 26 2 2 2 2 3 15 4 1 0 1 2 3 5 3 17 4 4 8 8 2 2 2 4 2 1 1 2 2 4 1 2 4 1 4 4 1 2 2 7 9 3 2 2 3 10 5 3 7 3 3 3 3 5 3 6 17 5 4 4 5 10 1 4 2 2 2 1 2 3 4 3 2 10 5 3 3 2 8 5 2 11 3 1 1 2 2 2 13 17 17 8 20 55 20 4 100 8 3 6 1 7 5 7 3 1 5 8 2 8 7 2 1 1 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 2 1 1 1 2 2 6 3 3 3 4 5 5 7 11 12 9 42 46 9 31 14 5 2 2 3 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 76 75 d 1H J 79 | 75 74 m 2H | 72 72 dd 1H J 16 49 | 71 71 dt 1H J 10 73 | 70 70 m 1H | 68 68 dd 1H J 12 80 | 67 66 m 1H | 65 64 dd 1H J 50 61 | 55 55 d 1H J 8 | 48 48 dd 1H J 7 141 | 48 48 s 1H | 39 38 d 6H J 13 | 37 36 s 2H | 32 32 dd 1H J 70 152 | 30 29 dd 1H J 70 152 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1OC(CI)CC1(c1ccccc1)c1ccccc1 | ir: 23 12 4 2 4 2 4 7 2 18 1 6 5 2 2 1 1 1 2 1 5 2 5 1 1 2 2 4 5 6 19 57 39 24 6 6 7 5 8 5 28 42 100 9 5 1 2 4 4 6 1 2 1 0 1 12 1 0 1 2 1 1 2 8 2 2 5 6 8 8 26 13 9 3 5 5 11 6 5 3 1 1 2 3 2 5 27 3 2 1 2 1 2 4 12 5 34 6 4 5 3 1 4 5 22 25 10 7 2 3 11 3 3 4 10 7 7 21 6 2 5 2 4 4 2 5 10 4 5 5 6 9 4 4 11 26 6 3 4 3 4 5 18 18 54 74 51 8 5 2 4 1 7 35 7 1 2 1 2 1 7 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 4 13 5 2 3 5 6 6 8 14 17 18 41 93 44 30 13 8 4 3 2 1 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 ddt 6H J 18 33 47 | 73 72 m 4H | 49 48 tt 1H J 29 37 | 37 36 dd 1H J 29 110 | 34 33 dd 1H J 29 110 | 30 29 dd 1H J 37 139 | 27 27 dd 1H J 37 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1c(OC(=O)CCC)ccc2cc(CC)c(=O)oc12 | ir: 4 3 2 3 3 1 4 4 1 1 1 1 2 1 2 3 2 1 1 5 4 2 6 3 5 10 42 6 5 7 4 2 7 6 6 5 4 1 3 3 6 5 2 3 5 4 1 1 3 2 3 2 4 3 3 11 23 5 3 2 2 1 2 1 1 1 4 1 2 6 6 4 8 3 3 1 2 3 3 1 1 1 1 1 1 2 2 2 1 1 2 2 3 2 3 2 1 5 4 4 7 1 4 1 6 17 3 3 36 10 36 6 6 5 4 5 1 6 9 7 9 5 4 7 7 6 5 8 12 3 2 4 5 11 11 6 12 9 5 5 6 11 12 16 24 14 100 15 3 6 6 1 1 1 3 3 4 24 16 3 1 1 1 2 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 2 2 3 3 4 5 2 2 3 4 4 4 6 12 21 9 5 36 47 27 8 7 2 3 6 7 3 1 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 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; 1HNMR: 78 78 t 1H J 13 | 75 74 d 1H J 91 | 70 69 d 1H J 90 | 59 58 ddt 1H J 77 112 165 | 52 51 m 1H | 51 50 m 1H | 34 34 dt 2H J 15 77 | 28 28 qd 2H J 13 76 | 25 24 t 2H J 69 | 18 16 dtd 2H J 68 77 146 | 12 11 t 3H J 76 | 10 9 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ncc2ccc(-c3ccccc3N)n2n1 | ir: 0 1 1 0 2 6 2 3 1 2 2 1 5 3 2 9 4 3 6 6 2 2 1 2 1 2 1 1 0 1 0 1 0 1 1 1 1 10 29 0 4 2 21 9 2 1 1 1 2 1 1 1 1 1 1 0 1 4 4 2 2 1 1 3 1 0 0 1 1 1 1 1 2 1 1 2 2 2 1 0 0 1 0 1 1 0 1 4 1 1 1 0 1 0 0 1 2 0 0 0 0 1 1 2 0 0 1 1 0 2 4 1 2 3 1 1 1 2 11 1 1 0 0 0 0 0 0 0 0 0 1 1 1 4 2 1 1 2 1 0 4 1 1 3 4 10 2 1 1 4 4 2 20 18 1 1 2 7 16 2 1 0 8 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 1 0 1 2 6 3 1 11 13 12 3 1 0 1 1 0 1 1 0 0 1 1 1 0 1 2 18 4 1 1 1 0 1 1 1 1 1 3 100 11 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 75 74 dd 1H J 13 69 | 72 72 td 1H J 13 71 | 71 71 td 1H J 13 75 | 69 69 dd 1H J 14 75 | 64 64 d 1H J 53 | 63 63 d 1H J 55 | 49 49 s 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC2(CC1)CNc1ccccc1C2 | ir: 15 4 4 5 4 5 5 5 6 6 6 8 6 6 5 3 2 2 3 3 4 3 2 2 2 3 3 3 2 2 3 2 3 2 2 2 3 4 3 2 3 3 27 4 3 2 2 2 2 3 3 2 4 5 3 4 3 3 2 3 3 4 3 3 3 3 3 3 2 2 3 2 2 2 3 4 2 2 2 2 2 4 4 4 5 3 4 3 3 4 9 4 3 2 3 3 2 4 3 3 5 5 4 4 4 3 5 3 3 5 7 3 2 4 3 4 5 15 7 13 8 12 6 7 4 5 3 4 4 5 7 4 3 3 6 13 17 8 10 4 5 9 14 10 3 3 4 2 2 5 32 100 7 0 2 4 3 1 2 4 12 7 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 3 3 3 3 2 3 4 4 8 14 10 10 19 7 3 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 3 4 6 9 39 12 6 4 4 6 3 3 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 72 71 ddt 1H J 9 18 71 | 71 71 td 1H J 17 76 | 68 68 td 1H J 14 73 | 67 67 dd 1H J 14 79 | 38 37 m 3H | 34 33 m 4H | 25 25 d 2H J 8 | 20 19 ddd 2H J 29 57 135 | 18 17 ddd 2H J 31 59 137 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCc1nc(Br)n(Cc2ccc(OC)cc2)n1 | ir: 3 3 2 3 4 6 2 3 2 5 7 5 3 7 12 3 3 4 5 4 6 9 9 6 6 4 1 2 2 2 2 2 4 2 2 2 1 3 1 2 1 2 2 2 5 6 9 11 23 13 9 7 11 20 28 56 35 15 15 13 5 11 6 3 5 6 34 7 4 16 7 5 14 7 13 8 5 5 10 5 5 5 2 2 3 2 13 25 10 10 5 3 4 4 5 5 4 14 13 14 12 4 3 2 2 2 4 3 2 2 2 3 5 7 3 4 12 16 16 10 11 27 20 14 6 12 15 41 9 4 5 3 4 2 1 2 2 1 3 2 2 1 1 3 3 1 4 51 100 18 12 5 58 6 4 1 2 2 2 0 1 3 2 0 1 3 2 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 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 2 1 1 2 2 1 1 2 2 4 9 4 3 1 4 12 6 10 5 4 13 13 15 36 48 48 77 80 75 19 12 5 3 4 6 3 3 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 dt 2H J 9 74 | 69 69 m 2H | 55 54 d 2H J 9 | 45 45 s 2H | 38 38 s 3H | 35 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(Cl)cc(N=C=O)cc1Br | ir: 3 1 2 2 2 1 3 2 3 2 2 3 3 2 2 3 3 4 3 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 2 1 3 2 2 2 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 5 3 0 1 5 15 10 1 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 3 0 1 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 1 6 0 0 0 0 0 0 0 0 2 0 0 0 0 1 0 0 0 1 0 0 0 1 0 4 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 2 0 3 100 1 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 15 18 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 d 1H J 22 | 72 72 d 1H J 22 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Cn1ncc2ccc3c(c21)CC(O)CO3)N=[N+]=[N-] | ir: 3 5 5 2 2 2 1 3 4 2 3 2 0 1 3 3 3 1 2 2 1 1 1 1 2 1 1 0 1 1 2 1 1 1 1 0 0 1 1 4 3 1 2 1 0 0 0 0 0 0 1 0 1 5 7 3 1 1 1 1 1 1 2 2 2 1 13 6 2 2 2 1 5 2 3 1 2 2 1 3 2 4 2 5 4 5 6 23 29 15 9 4 7 7 3 4 4 3 2 3 8 2 1 1 1 3 3 3 2 2 1 1 1 1 1 1 0 1 2 2 4 3 4 4 3 1 2 1 2 2 2 1 2 2 1 2 3 4 2 1 2 3 0 1 0 1 1 1 1 0 1 1 0 0 0 1 2 2 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 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 1 2 1 2 2 3 4 1 2 2 1 2 2 5 6 5 6 9 8 3 2 3 3 2 26 100 44 7 3 2 2 2 1 1 3 1 3 5 3 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 d 1H J 20 | 76 76 dd 1H J 18 84 | 69 68 d 1H J 84 | 43 42 m 2H | 42 41 dd 1H J 57 123 | 40 40 m 1H | 39 38 dd 1H J 57 123 | 38 37 qt 1H J 57 81 | 36 35 m 1H | 33 32 m 1H | 30 29 m 1H | 12 12 d 3H J 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCn1cc(C(=O)O)c2ccccc21 | ir: 1 1 3 0 0 1 1 0 0 1 4 3 2 2 1 3 1 3 1 2 1 3 20 100 7 1 0 2 2 1 0 1 1 1 1 1 1 0 0 1 1 2 77 3 2 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 2 2 1 5 10 5 3 1 1 4 33 6 2 3 11 84 6 1 1 1 1 0 0 1 1 0 2 2 1 0 7 5 2 1 1 2 1 5 3 5 4 3 1 1 1 1 1 1 1 0 1 2 1 7 2 1 1 1 3 4 5 7 2 1 2 1 2 1 1 1 1 0 1 1 2 5 5 1 1 2 12 9 3 4 1 1 1 1 7 1 1 0 2 0 1 8 2 1 3 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 0 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 3 5 11 8 2 3 6 2 1 1 0 4 51 46 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 s 1H | 80 79 dd 1H J 17 68 | 75 75 m 1H | 73 72 m 2H | 57 57 d 2H J 10 | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=CN(C)C(=O)N(C)C1c1ccc(F)cc1 | ir: 1 2 5 2 7 23 37 7 4 4 12 9 10 10 6 2 2 8 16 4 1 2 14 10 2 1 1 1 2 1 3 5 2 1 10 3 1 2 16 14 11 9 38 21 5 3 5 3 15 23 6 0 4 15 48 27 16 11 12 2 1 2 1 2 2 2 3 2 10 12 1 4 3 4 4 1 3 2 2 0 2 2 0 0 2 12 0 6 3 7 15 12 2 4 5 7 8 4 1 1 2 2 9 2 3 1 0 2 2 2 5 17 12 5 3 4 3 8 5 14 4 7 5 3 6 5 7 12 20 40 13 7 5 1 2 1 3 2 11 42 32 4 2 3 4 49 37 25 16 2 3 11 100 31 1 1 1 2 1 1 1 2 2 5 10 1 1 1 0 0 0 1 1 0 0 1 1 1 1 1 0 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 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 2 3 1 1 2 1 2 2 4 2 4 2 2 6 15 9 16 30 48 15 6 3 3 5 8 2 2 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 82 82 dq 1H J 10 20 | 74 73 m 2H | 71 71 m 2H | 55 54 tq 1H J 11 24 | 43 42 q 2H J 71 | 34 34 d 3H J 11 | 30 30 d 3H J 15 | 12 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc2c(c(-c3ccncc3)c1)CCN2 | ir: 3 2 3 5 16 4 8 3 2 4 4 9 3 4 13 11 8 3 8 17 29 12 3 3 3 4 1 1 3 3 3 4 21 11 8 3 2 1 1 1 1 2 2 7 12 5 36 22 15 13 5 3 2 3 1 1 1 1 1 1 3 4 0 9 4 0 4 3 3 2 5 8 16 11 34 12 8 3 3 4 7 29 8 4 1 1 1 6 15 8 2 2 1 2 3 2 3 1 2 2 1 1 2 1 2 8 8 7 14 10 26 17 18 3 10 11 7 3 6 18 20 14 4 6 4 4 3 2 2 3 11 13 36 24 12 7 15 30 10 5 17 38 10 3 11 20 43 11 22 12 5 2 3 3 12 12 14 11 31 18 5 24 16 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 2 2 3 2 3 3 2 2 2 2 3 2 6 22 10 27 95 41 46 16 3 5 3 2 2 1 3 2 1 2 2 2 1 2 4 2 5 8 25 54 100 56 54 53 16 5 5 15 4 2 1 2 3 1 1 2 1 0 1 1 2 1 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 0 1 0 0 1 1 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; 1HNMR: 87 86 m 2H | 76 75 dd 1H J 11 77 | 75 74 m 2H | 73 72 t 1H J 79 | 67 67 dd 1H J 12 80 | 42 42 t 1H J 31 | 36 35 q 2H J 35 | 31 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NNc1ccc(OCCN2CCOCC2)cc1F | ir: 3 2 1 8 2 3 4 1 0 1 1 1 2 5 3 2 4 12 10 28 28 10 3 5 4 3 1 2 1 1 1 1 1 1 1 3 5 1 2 4 5 2 2 0 3 3 2 2 3 7 6 4 8 15 9 30 8 5 2 1 14 3 5 8 4 3 2 6 7 3 3 1 2 6 1 1 0 1 1 1 2 10 7 5 2 5 5 2 2 6 2 2 1 0 1 1 1 1 2 4 5 18 3 1 1 0 1 0 0 1 1 0 1 1 2 4 1 1 1 1 0 1 1 1 3 2 1 1 0 1 2 3 1 6 3 7 12 47 19 4 5 2 3 4 2 1 3 1 1 0 1 1 10 8 14 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 0 1 1 1 1 1 1 9 4 3 14 9 3 1 0 0 1 0 1 1 1 1 1 2 3 14 2 2 9 2 3 4 7 100 43 31 14 8 2 6 1 2 1 0 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 dd 1H J 48 99 | 67 67 m 2H | 67 66 q 1H J 36 | 60 60 d 2H J 37 | 41 41 t 2H J 59 | 37 37 t 4H J 47 | 27 27 t 2H J 59 | 26 25 td 4H J 23 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 | ir: 2 2 2 3 3 3 1 2 5 3 3 2 2 3 3 9 6 4 3 6 7 10 5 2 2 2 1 2 2 4 4 6 9 100 11 12 7 1 3 13 10 19 13 11 4 4 3 4 3 4 6 20 7 30 20 30 41 19 6 9 3 4 2 2 1 1 2 2 3 13 11 5 2 2 1 1 1 2 1 1 1 1 1 2 2 2 3 7 3 3 2 2 4 3 2 7 4 4 5 3 4 3 1 1 1 1 0 1 1 2 4 5 8 4 3 6 6 9 2 7 4 4 7 5 11 17 9 5 4 3 3 2 7 4 2 2 2 1 0 6 4 9 52 16 16 38 30 32 26 15 9 32 10 6 4 1 3 3 1 0 1 4 3 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 6 1 1 1 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 0 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 2 1 1 2 2 2 2 2 2 3 9 13 16 93 40 12 8 5 4 3 2 4 3 1 2 2 1 1 2 2 1 2 2 3 3 5 21 16 15 12 6 3 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 0 1 1 1 0; 1HNMR: 82 81 t 1H J 49 | 80 79 m 4H | 73 73 m 4H | 71 71 m 4H | 39 39 m 1H | 34 33 q 2H J 54 | 21 21 dt 2H J 55 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Br)c(C)cc1I | ir: 5 5 4 8 8 6 5 5 6 10 8 6 5 5 4 4 5 5 5 8 6 5 4 5 5 4 4 4 4 4 4 5 6 5 6 7 5 7 6 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 5 4 6 6 8 4 7 9 20 15 24 58 26 41 21 60 11 8 6 6 5 4 5 5 4 4 4 5 4 4 5 6 19 6 6 10 24 8 6 5 4 5 8 5 4 4 5 5 4 4 5 5 4 4 5 6 5 5 5 5 6 7 7 6 5 5 5 5 5 5 5 7 5 6 6 5 5 5 5 4 7 11 24 5 4 5 5 4 10 5 5 4 4 8 6 12 21 8 6 6 6 4 4 4 13 5 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 5 5 4 4 6 5 4 5 7 5 5 6 13 9 0 8 100 9 7 6 5 5 6 5 4 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 76 76 d 1H J 6 | 71 70 s 1H | 39 38 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. |
CCCS(=O)c1nc2ccc(OCCCCCC(=O)OC)cc2n1-c1ccc(C)cc1 | ir: 5 18 24 100 25 15 11 12 6 11 19 13 18 12 6 4 3 7 9 6 5 8 8 9 4 13 7 4 3 6 7 3 6 9 6 3 7 7 15 6 9 20 11 9 7 14 8 0 8 15 18 59 36 57 62 50 13 10 8 5 9 10 7 25 29 21 13 14 33 57 14 30 20 11 6 6 6 7 6 22 20 7 3 1 7 6 8 14 21 10 5 7 9 20 8 5 12 10 20 20 12 12 1 7 11 22 33 21 8 16 21 15 19 7 13 17 15 27 42 29 44 23 8 21 28 40 80 35 17 13 8 12 14 5 3 8 7 4 4 5 5 4 19 39 45 46 13 6 7 68 22 57 21 25 34 20 6 2 3 6 4 1 9 59 7 2 4 6 3 1 4 6 4 1 4 7 3 1 4 6 3 1 4 6 3 1 4 6 3 2 5 5 3 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 6 4 2 3 6 4 1 3 6 4 1 3 6 4 1 3 6 4 0 4 6 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 5 2 2 5 6 3 2 5 5 2 2 5 5 2 2 5 5 2 3 6 5 2 4 8 8 5 7 10 13 11 12 12 7 5 6 13 14 42 59 41 46 58 89 36 19 14 7 7 8 6 8 5 4 3 5 4 5 3 4 5 4 3 5 5 3 3 5 4 3 3 4 4 3 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 3 4 4 3 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5; 1HNMR: 78 78 d 1H J 21 | 78 77 d 1H J 79 | 75 74 m 2H | 73 72 m 2H | 70 70 dd 1H J 22 79 | 40 40 t 2H J 62 | 37 36 s 2H | 30 29 t 2H J 70 | 24 24 d 3H J 8 | 23 23 t 2H J 84 | 21 20 dtd 2H J 70 78 147 | 18 17 tt 2H J 63 73 | 16 15 m 2H | 15 14 pd 2H J 13 73 | 12 11 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1csc(C2(c3nnc4n3CCCCCC4)CCC2)c1 | ir: 6 3 1 4 6 2 0 3 5 2 1 4 17 5 1 4 11 2 4 10 5 2 2 4 5 2 2 5 4 2 4 5 5 7 3 11 4 5 9 8 20 99 5 6 4 2 4 6 5 2 5 7 4 2 6 7 3 0 3 7 6 2 3 6 4 2 8 14 6 2 4 5 4 1 4 5 2 1 4 5 2 2 6 5 2 3 6 4 1 7 5 4 1 2 4 4 1 2 5 8 3 5 5 6 2 3 5 5 11 6 10 20 3 19 20 18 8 8 21 12 5 7 6 3 3 4 23 12 3 3 5 4 5 37 9 3 2 5 5 3 3 7 5 2 5 45 8 2 2 5 5 3 2 6 6 1 2 5 4 1 2 5 8 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 2 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 1 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 2 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 1 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 3 6 4 5 16 11 8 9 5 15 7 4 4 38 14 13 100 35 45 4 7 5 4 2 4 4 3 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1; 1HNMR: 73 72 dd 1H J 17 40 | 70 70 dd 1H J 39 60 | 69 68 dd 1H J 17 60 | 40 40 t 2H J 70 | 27 27 t 2H J 75 | 26 25 dt 2H J 71 132 | 23 22 dt 2H J 71 131 | 19 17 m 6H | 16 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NC(=O)c1c[nH]c2ncc(-c3nn(CC4CC4)c4cc(Cl)ccc34)nc12 | ir: 1 3 3 1 1 4 2 1 2 2 1 1 5 1 2 4 1 1 2 1 1 2 1 2 16 1 1 0 22 7 4 15 12 10 4 2 3 2 2 2 7 4 2 1 2 33 9 4 2 2 1 1 1 2 5 9 1 1 1 1 2 1 1 1 1 1 2 5 1 1 3 1 1 1 12 1 1 1 1 0 1 1 1 2 2 4 2 1 1 1 1 2 4 4 3 2 5 5 1 1 1 1 4 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 7 2 2 3 1 1 2 1 3 4 6 2 1 1 1 3 1 0 0 12 0 1 1 1 1 3 3 31 5 8 1 3 4 3 100 6 2 2 9 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 2 2 5 2 4 14 10 3 6 13 3 2 1 0 1 1 0 0 1 1 1 0 1 1 1 0 2 2 15 6 30 34 7 2 1 2 4 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 92 92 s 1H | 82 81 d 1H J 82 | 81 81 m 1H | 76 76 d 1H J 77 | 74 73 m 1H | 74 73 s 1H | 42 42 d 2H J 40 | 41 40 ddt 1H J 55 77 112 | 15 14 pt 1H J 40 61 | 12 12 d 6H J 55 | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(CCCN2CCC3(CC3)[C@H](O)C2)C(=O)CCN1C(=O)Nc1cccc(Cl)c1F | ir: 12 3 6 5 5 3 0 3 1 3 0 2 5 2 6 4 1 1 1 1 1 1 1 2 2 2 3 2 1 2 2 2 1 4 6 10 5 3 12 5 5 4 12 6 6 6 4 10 34 13 6 3 1 0 4 1 1 0 1 1 1 2 1 0 1 3 2 5 4 1 1 2 2 1 1 2 1 1 3 9 22 6 6 5 20 3 20 16 3 1 2 1 1 2 3 1 0 1 2 1 5 6 3 2 4 1 1 2 3 3 3 4 9 10 5 2 3 3 5 5 4 2 4 4 2 3 4 3 4 8 1 2 5 6 10 6 4 3 1 3 2 4 27 11 4 2 2 5 38 7 8 8 66 7 1 3 12 2 2 12 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2 1 1 1 1 1 2 2 3 3 5 11 4 40 16 6 2 2 4 4 1 100 8 1 1 2 0 0 1 1 0 0 1 1 4 9 4 6 9 13 13 2 2 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; 1HNMR: 82 81 d 1H J 33 | 77 76 ddd 1H J 12 38 93 | 73 73 ddd 1H J 12 37 90 | 72 71 t 1H J 91 | 41 40 m 1H | 39 38 dt 1H J 72 130 | 37 36 m 3H | 35 33 m 3H | 33 33 d 1H J 51 | 29 28 dd 1H J 11 119 | 28 28 ddd 1H J 20 44 123 | 27 25 m 5H | 25 24 dt 1H J 74 137 | 18 17 p 2H J 70 | 16 15 m 2H | 14 13 d 3H J 82 | 8 8 m 2H | 6 5 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc2cc(NS(=O)(=O)c3cccc(Cl)c3C)ccc2n1 | ir: 6 4 8 12 8 3 5 4 4 5 14 7 8 8 4 8 11 3 19 5 8 6 5 8 7 5 3 5 3 4 3 7 8 6 4 38 4 2 7 3 2 0 1 2 2 2 10 47 4 1 1 2 1 6 2 5 5 10 9 4 3 2 2 4 30 29 12 6 8 19 7 2 1 2 2 2 2 1 1 1 1 1 1 2 20 59 3 3 2 1 8 17 19 4 6 35 5 3 3 2 6 7 7 2 1 2 2 21 3 1 2 1 1 4 5 2 2 2 3 6 6 4 6 14 5 4 13 8 1 2 2 2 1 6 6 5 2 6 26 10 5 2 2 0 1 6 2 2 3 2 3 10 75 4 5 4 5 4 1 0 1 1 1 1 1 30 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 3 2 2 3 5 5 10 8 88 15 1 4 5 2 0 2 2 1 0 1 2 1 0 1 2 1 0 2 2 0 0 4 10 3 89 100 27 8 3 5 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 86 86 s 1H | 84 84 s 1H | 80 79 d 1H J 87 | 78 78 m 2H | 75 74 m 3H | 26 26 s 3H | 25 25 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(Cc2cc3nc(-c4cccnc4)nc(N4CCOCC4)c3s2)CC1 | ir: 1 1 2 2 0 1 2 1 0 2 1 1 1 1 1 2 3 2 1 2 1 1 1 0 0 1 2 2 1 3 3 3 3 6 3 1 1 1 5 26 16 8 2 1 1 0 0 2 3 7 9 3 4 1 1 6 6 2 1 0 1 1 1 2 2 2 1 2 2 1 8 1 1 6 1 2 1 5 4 4 16 4 14 8 3 3 10 2 2 3 2 2 2 1 1 1 1 3 2 4 6 2 1 1 1 1 0 0 1 1 1 3 4 10 2 1 1 1 1 1 1 1 7 2 1 1 1 1 1 0 1 1 1 0 0 1 0 1 1 7 2 1 5 5 1 15 3 1 1 5 100 4 4 2 35 10 3 0 1 1 19 2 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 1 0 4 1 3 4 10 13 2 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 94 d 1H J 20 | 87 87 dd 1H J 18 48 | 85 85 dt 1H J 18 93 | 73 73 dd 1H J 48 93 | 72 71 t 1H J 9 | 39 38 m 6H | 37 36 m 4H | 27 27 m 4H | 26 26 m 4H | 24 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c(N)sc2c1CCC2 | ir: 8 7 4 3 2 7 26 26 21 3 6 5 5 3 3 3 4 2 4 2 3 2 2 3 5 2 1 3 4 2 2 4 4 1 2 3 3 1 3 15 5 3 4 3 3 2 2 2 3 2 4 5 2 1 3 8 13 2 2 2 1 1 1 2 1 1 3 2 1 3 3 2 1 0 1 2 1 1 1 2 1 0 2 2 19 3 1 2 2 2 3 18 7 1 3 2 1 1 1 2 4 3 2 1 1 1 1 1 1 1 2 1 5 9 2 1 4 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 1 1 1 1 1 1 1 1 1 2 2 3 1 1 1 2 1 1 1 2 1 2 4 19 59 57 5 4 2 1 2 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 3 9 69 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 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 3 2 2 1 2 1 1 2 8 5 2 1 3 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 2 21 31 2 1 1 1 1 1 1 2 3 7 48 100 19 4 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 0 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 47 47 s 2H | 31 30 td 2H J 17 54 | 29 28 t 2H J 53 | 23 22 p 2H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ccnc1-c1cc(O)c2nc[nH]c(=O)c2c1 | ir: 2 3 4 4 3 10 4 6 24 17 12 9 7 9 15 14 14 8 6 4 7 6 3 3 3 3 12 8 5 5 5 5 2 3 3 10 39 14 3 4 4 3 3 3 3 21 20 47 36 28 67 73 6 6 4 5 3 4 3 3 3 3 3 3 3 3 5 11 10 6 4 4 5 4 4 6 4 3 3 6 6 28 22 11 10 7 4 3 3 4 7 5 4 10 6 5 3 4 4 5 5 5 3 3 3 3 2 2 3 3 2 5 16 5 2 3 4 3 4 7 12 8 2 4 8 4 3 5 7 5 45 30 3 6 10 12 4 4 6 32 8 4 3 4 13 4 5 16 10 4 9 67 13 8 8 100 40 0 2 5 17 68 9 3 4 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 3 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 3 3 2 2 3 3 3 3 3 3 3 3 3 3 3 4 7 10 35 32 5 7 26 9 4 4 60 11 5 2 3 4 3 2 3 3 6 5 4 4 16 14 26 52 33 7 6 4 3 3 4 3 3 3 3 3 2 2 2 3 2 3 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 82 82 m 2H | 80 80 d 1H J 70 | 74 74 d 1H J 22 | 73 72 d 1H J 38 | 72 71 m 1H | 39 38 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cn2ncc(C(=O)OC(C)(C)C)c2nc1-c1cnn(C(F)F)c1 | ir: 4 3 1 4 3 3 3 4 1 2 4 2 1 3 2 1 1 1 2 2 4 19 19 12 18 7 4 1 5 1 2 3 1 2 2 2 11 6 6 6 4 3 22 8 2 1 1 1 1 1 1 1 1 1 1 2 1 4 3 3 6 5 18 3 3 3 2 3 5 9 9 1 7 12 3 4 2 2 1 1 1 6 1 1 1 2 1 1 1 2 3 2 1 3 2 9 5 1 2 2 7 4 3 2 2 3 1 1 1 3 1 1 1 1 1 1 2 2 3 3 4 6 19 7 5 3 1 5 5 4 4 3 3 5 1 3 32 3 3 2 2 1 7 8 3 3 42 5 3 0 100 3 4 3 3 2 8 8 1 1 1 1 4 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 1 1 3 1 2 1 1 1 1 1 1 1 2 2 2 2 27 17 2 3 3 2 2 3 15 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 91 91 q 1H J 15 | 86 86 s 1H | 84 83 s 1H | 81 80 m 1H | 74 74 d 1H J 8 | 24 24 d 4H J 14 | 16 16 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCc2cc3ccccc3n2CC1 | ir: 2 3 11 4 1 2 3 2 10 6 10 10 29 8 1 11 2 2 5 4 1 0 0 1 1 0 1 1 1 0 0 1 2 2 0 1 1 1 0 2 9 9 8 3 6 5 16 11 1 1 1 1 1 1 2 1 2 1 2 4 1 1 2 1 1 0 1 1 1 2 2 1 1 0 1 1 0 0 1 1 0 0 0 1 3 1 0 0 0 1 2 1 4 1 1 1 2 2 4 1 1 3 11 4 9 13 1 1 1 1 1 1 1 4 5 3 3 7 5 13 12 8 8 4 3 5 9 6 3 8 8 5 3 2 2 5 10 10 7 4 3 1 2 3 1 1 1 1 1 4 3 100 1 10 6 1 4 0 1 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 0 0 0 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 2 1 4 2 3 1 1 2 2 3 3 8 31 3 6 34 15 5 4 3 2 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1H | 74 73 m 1H | 73 72 td 1H J 12 65 | 72 71 td 1H J 14 67 | 64 64 m 1H | 41 41 t 2H J 45 | 36 36 m 5H | 27 26 td 2H J 9 62 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(C)CC | ir: 1 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 2 0 1 2 3 3 3 47 30 27 12 6 4 3 1 0 2 3 3 1 2 8 3 1 2 2 1 0 4 3 2 1 1 2 1 2 2 2 1 2 2 4 2 2 2 2 2 1 6 7 3 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 7 6 2 2 4 5 5 1 1 3 5 12 24 13 4 3 2 4 4 1 2 3 2 1 15 19 3 1 11 19 14 5 3 1 1 2 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 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 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 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 2 1 1 1 1 1 1 1 1 1 1 3 2 3 6 2 1 1 1 1 1 1 1 2 1 1 2 4 1 1 2 4 2 1 5 15 45 100 32 5 2 2 1 2 2 2 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 0 1 1; 1HNMR: 29 28 m 2H | 27 26 dqd 1H J 38 59 139 | 17 16 dt 1H J 38 76 | 15 14 dqd 1H J 42 74 128 | 13 12 m 1H | 12 12 t 3H J 59 | 11 11 d 3H J 58 | 9 9 td 3H J 16 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)/C(=C/C#N)C(Cc1ccccc1)C2 | ir: 6 5 5 3 5 2 2 4 5 4 1 10 7 4 1 3 4 2 2 4 5 2 1 3 4 1 1 3 4 5 18 14 6 6 11 7 4 3 3 12 70 8 3 6 4 0 4 6 5 2 3 16 7 1 4 10 14 9 4 5 3 1 15 10 60 8 5 9 16 11 6 5 2 1 5 8 2 3 9 11 20 6 3 3 2 4 7 6 2 13 11 9 2 2 7 6 8 5 26 5 3 2 6 5 1 2 6 8 6 4 4 2 0 2 4 2 1 3 6 2 0 3 4 3 5 5 4 3 1 4 4 3 3 4 5 27 3 4 4 2 14 12 12 30 7 12 10 4 3 4 8 16 16 5 4 2 2 4 3 3 2 7 6 1 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 0 2 3 16 28 3 4 2 0 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 4 3 1 3 7 7 4 3 7 6 1 3 11 33 29 29 100 51 16 14 3 3 2 4 4 4 6 3 3 2 1 3 3 2 1 2 3 2 1 3 3 1 1 3 3 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 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 73 72 m 5H | 71 71 dt 1H J 9 87 | 70 70 d 1H J 26 | 68 67 dd 1H J 27 87 | 54 54 d 1H J 15 | 38 38 s 2H | 31 30 m 2H | 30 30 ddt 1H J 9 59 128 | 28 28 m 1H | 28 27 ddt 1H J 8 59 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncc(C)n2nc(-c3ccnc(N)c3)nc12 | ir: 0 1 0 1 1 1 2 2 1 1 0 0 1 0 0 1 1 1 2 3 1 1 0 1 0 4 9 2 1 1 1 1 0 2 1 2 1 1 0 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 3 3 2 1 1 0 1 1 3 1 0 0 2 0 0 0 1 0 0 0 1 4 0 0 0 1 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 0 0 2 0 0 0 1 2 1 1 1 0 0 0 18 1 2 1 1 4 3 0 0 2 1 0 1 1 1 2 10 15 2 1 4 4 1 4 3 1 1 0 1 18 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 0 1 1 1 1 1 2 1 3 3 1 1 1 1 0 0 0 0 1 0 1 0 0 1 1 0 10 5 1 1 1 0 2 1 0 1 1 1 44 100 1 3 1 0 0 1 1 0 0 1 0 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; 1HNMR: 85 85 d 1H J 54 | 83 83 q 1H J 15 | 78 78 dd 1H J 21 54 | 73 73 d 1H J 22 | 53 52 s 2H | 27 27 s 3H | 26 26 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Nc2ccc(Nc3ncnc4cc(Br)sc34)cc2)cc1 | ir: 0 1 0 1 1 2 1 1 4 1 1 1 1 1 1 1 0 0 1 1 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 6 2 2 1 1 0 1 1 0 0 1 4 1 0 0 0 1 4 13 5 1 1 1 1 0 1 0 0 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 3 1 0 0 0 1 2 0 0 0 0 0 1 2 3 3 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 2 1 2 2 1 0 0 0 0 1 1 1 1 3 2 6 2 1 100 1 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 3 10 3 2 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 2 3 28 6 8 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 97 s 1H | 86 85 s 1H | 76 76 m 2H | 74 73 s 1H | 70 70 m 2H | 70 69 m 5H | 67 67 s 1H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1cccc(Br)n1 | ir: 1 2 3 2 2 12 6 2 1 3 12 12 3 5 4 2 2 1 2 1 3 2 3 3 2 3 1 2 5 3 100 3 7 9 5 11 2 2 2 1 5 24 45 90 20 2 2 5 13 1 2 5 4 2 5 16 35 2 2 4 2 1 1 2 5 1 6 4 17 5 2 2 2 1 1 2 3 5 7 8 18 46 13 9 3 27 12 3 7 5 1 1 2 3 1 1 2 7 5 2 6 1 2 1 4 1 12 4 4 6 5 6 25 6 0 6 4 6 6 5 2 2 2 6 5 2 1 1 3 3 2 3 6 38 64 8 3 0 0 2 2 3 37 4 2 2 8 10 11 14 8 13 16 2 9 3 6 8 2 1 8 6 2 3 3 15 9 2 1 0 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 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 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 3 2 2 3 7 19 65 26 7 5 2 4 6 7 61 10 2 3 2 2 1 2 2 5 2 2 2 3 4 11 27 22 8 16 11 4 6 4 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 s 1H | 80 80 dd 1H J 11 79 | 80 80 d 1H J 23 | 77 77 d 1H J 23 | 77 76 t 1H J 79 | 75 75 m 4H | 69 69 m 3H | 69 69 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C)cc(C(=O)OC)n3)C[C@H]2OC)nc1Cl | ir: 4 4 11 8 4 7 8 8 6 6 6 2 3 3 3 3 1 10 14 21 15 11 4 3 3 3 3 2 1 2 2 2 3 3 2 4 2 2 1 3 3 5 3 1 4 5 5 13 11 9 2 3 4 3 2 4 4 2 3 6 5 5 7 2 9 5 4 4 15 18 15 14 2 9 8 15 5 4 2 4 5 8 3 3 2 2 2 2 2 3 1 15 5 3 4 6 20 20 9 6 5 5 5 15 34 17 27 21 21 41 37 15 22 11 9 19 7 18 10 24 12 10 28 16 15 23 16 22 18 19 7 9 4 6 8 6 7 4 4 3 3 2 6 11 31 5 3 2 2 1 1 1 2 3 25 3 2 0 1 4 68 4 4 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 34 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 2 1 1 1 1 1 1 1 2 2 1 3 2 2 2 2 2 2 1 1 1 1 2 2 2 3 2 8 11 6 3 4 8 10 14 14 6 16 11 5 24 30 100 17 17 21 11 8 2 2 2 1 2 4 3 6 24 20 5 2 1 1 2 2 3 2 3 6 13 12 26 15 6 3 4 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; 1HNMR: 74 74 s 1H | 69 68 d 1H J 97 | 43 42 dtq 1H J 15 40 67 | 41 40 m 2H | 40 40 s 3H | 39 39 m 2H | 39 38 ddd 1H J 68 95 161 | 34 33 d 3H J 14 | 29 28 q 2H J 69 | 25 24 s 3H | 23 22 dddd 1H J 27 69 95 128 | 21 20 dddd 1H J 54 69 93 127 | 14 14 t 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1C(=O)NC[C@H](C)c1ccccc1 | ir: 1 2 1 1 0 1 2 5 1 1 1 1 1 1 1 1 0 0 1 0 1 1 2 2 6 4 4 1 0 3 3 22 16 11 2 2 2 4 13 17 21 56 37 9 5 1 1 2 1 1 2 1 1 1 0 0 0 0 0 1 1 0 0 1 0 1 0 2 3 2 3 3 6 1 1 4 1 1 1 5 1 0 0 1 1 0 0 0 1 4 12 3 1 1 1 1 1 3 3 1 1 0 0 0 1 4 1 7 1 1 0 0 0 0 0 1 1 5 0 3 1 22 4 4 8 5 5 1 0 0 2 1 1 0 1 8 6 21 5 1 1 2 7 27 9 34 19 6 3 1 2 9 23 3 2 3 1 0 1 20 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 3 6 5 22 21 100 13 2 4 1 1 1 2 2 1 1 1 1 0 0 0 1 1 1 2 1 5 14 5 16 18 14 7 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 dd 1H J 16 80 | 75 74 t 1H J 59 | 74 73 td 1H J 17 77 | 73 72 m 4H | 73 73 s 4H | 37 36 ddd 1H J 47 60 130 | 35 34 ddd 1H J 48 60 132 | 31 30 m 1H | 24 24 d 3H J 7 | 13 12 d 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc2cnc3cc(-c4ccccc4)ccc3c2n1CCCC(C)=O | ir: 0 2 4 2 1 3 7 2 1 9 13 6 2 4 4 5 4 10 3 8 2 3 3 3 3 6 6 3 2 5 10 2 3 5 5 1 1 3 4 2 3 100 4 3 9 5 3 4 4 31 6 3 3 3 2 2 7 7 3 1 2 4 3 3 3 5 3 7 8 11 11 10 4 3 3 5 5 3 2 1 2 2 1 1 2 2 1 2 3 11 5 2 4 15 5 7 4 4 2 2 3 2 1 1 3 2 1 3 6 6 4 5 10 10 6 5 5 6 6 5 11 6 9 10 6 4 5 4 17 3 2 3 5 3 3 13 13 8 4 6 15 10 7 36 6 4 3 3 3 2 2 4 4 2 8 8 26 2 3 16 2 1 1 2 2 1 2 4 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 1 3 3 4 2 5 4 3 3 3 5 7 9 15 15 9 78 25 9 5 8 5 6 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 89 89 s 1H | 83 82 m 2H | 78 78 dd 1H J 22 81 | 77 77 m 2H | 75 74 m 2H | 74 73 ddt 1H J 14 64 80 | 42 41 t 2H J 69 | 26 25 m 4H | 22 21 s 2H | 21 20 tt 2H J 68 80 | 18 17 qt 2H J 62 75 | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](Cc1ccc(Br)c(C)c1)NC(=O)OCc1ccccc1 | ir: 9 17 5 9 9 4 4 3 2 2 3 3 5 2 2 1 1 0 1 2 1 5 1 1 8 4 3 6 42 12 16 31 34 12 5 2 5 3 1 20 19 3 3 2 2 1 1 1 1 1 1 2 2 4 8 2 1 2 1 1 1 1 1 3 2 5 8 2 5 6 3 2 4 10 1 2 1 1 3 1 1 1 0 0 0 1 2 1 10 4 3 5 2 1 2 1 3 3 4 2 1 1 1 1 2 3 2 2 3 2 2 2 1 1 1 1 1 2 3 5 19 17 13 9 6 3 2 4 1 2 2 2 6 2 2 19 3 2 4 4 15 4 14 40 12 36 13 5 23 32 1 6 3 5 1 1 1 0 0 1 2 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 2 2 1 3 3 1 4 13 11 15 7 100 16 13 3 2 1 1 1 0 2 2 1 0 0 1 0 0 1 0 0 0 1 1 9 9 34 18 4 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 7H | 71 71 ddt 1H J 9 20 82 | 70 70 d 1H J 19 | 56 56 d 1H J 91 | 51 51 s 2H | 45 44 dt 1H J 69 92 | 37 37 s 3H | 31 31 ddt 1H J 9 69 139 | 29 28 ddt 1H J 9 68 139 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCS(=O)(=O)C([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)S(=O)(=O)CC | ir: 7 5 6 15 11 5 10 5 17 8 8 7 11 6 6 5 2 9 7 12 8 5 3 2 5 3 4 4 6 5 7 1 21 16 6 11 9 3 3 3 6 5 7 10 4 1 1 2 1 0 1 3 1 1 1 2 1 1 2 1 2 2 1 4 1 3 1 1 12 9 2 10 4 1 1 4 2 2 3 2 5 5 2 1 4 14 32 28 17 3 17 72 24 17 23 29 12 8 9 11 17 5 8 5 5 5 7 5 19 16 16 8 6 4 13 2 4 7 19 13 9 3 4 2 2 2 2 1 2 8 1 1 2 1 1 1 1 1 1 0 0 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 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 0 1 1 0 0 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 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 10 7 4 4 2 6 6 10 14 19 16 4 4 3 12 37 100 36 27 96 26 29 6 3 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 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: 53 52 m 1H | 46 46 d 1H J 57 | 45 44 m 1H | 44 43 m 1H | 43 42 dd 2H J 49 119 | 40 39 m 1H | 39 38 pd 1H J 49 62 | 36 35 dtq 1H J 15 59 88 | 33 32 dq 2H J 88 139 | 32 31 dq 2H J 87 137 | 14 13 m 5H | 13 12 dd 3H J 15 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1c(OCCNC(=O)OC(C)(C)C)noc1-c1ccccc1Cl | ir: 9 4 11 18 16 16 15 24 20 24 10 6 13 4 5 2 6 8 7 4 4 2 1 3 2 5 2 5 4 2 1 6 4 2 3 3 4 9 8 8 10 11 21 53 23 3 6 6 6 0 3 4 6 5 6 5 3 1 8 6 10 38 29 13 7 0 8 13 6 12 15 8 8 7 15 10 6 6 6 8 10 5 5 6 3 1 5 10 10 4 7 3 1 2 5 3 4 4 5 8 5 6 11 7 3 11 26 10 1 7 17 7 7 26 17 8 18 12 21 13 47 36 21 27 16 21 23 27 18 25 38 47 4 6 3 11 36 36 7 6 19 29 25 11 6 14 11 10 42 9 4 3 2 3 3 1 3 3 9 2 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 2 2 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 1 3 2 0 2 3 2 1 2 3 1 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 3 2 3 3 3 2 2 2 3 2 5 4 6 12 22 9 10 4 10 14 15 8 6 9 10 15 28 72 100 15 96 64 55 10 6 10 4 1 4 4 4 1 3 3 2 3 3 3 2 2 3 3 3 4 5 24 23 30 8 3 1 1 4 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 0 1 2 2 0 1 3 1 0 1 3 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0; 1HNMR: 77 76 dd 1H J 14 88 | 75 74 dd 1H J 16 77 | 74 73 m 2H | 54 53 t 1H J 50 | 44 43 t 2H J 48 | 36 36 q 2H J 49 | 35 34 hept 1H J 71 | 14 14 s 8H | 14 13 d 7H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@@H]1C[C@H](c2ccc(OC)cc2)[C@@H](O)CN1c1ccc(OC)cc1 | ir: 12 9 7 5 9 4 6 3 3 5 4 5 3 6 8 6 2 4 5 3 3 4 1 3 2 2 1 2 2 3 4 3 3 3 3 4 2 3 3 2 3 2 2 7 2 2 2 3 3 3 2 5 14 11 25 24 5 6 3 2 5 7 4 9 7 5 3 2 2 11 8 4 3 3 3 4 5 3 4 3 2 3 5 16 100 85 7 5 5 6 2 5 7 7 2 7 4 7 1 3 5 3 3 2 4 4 3 3 6 5 6 4 3 3 2 2 4 6 2 2 4 2 2 3 3 2 2 2 5 3 2 2 2 1 1 2 2 1 1 2 2 1 0 20 29 4 3 5 2 11 12 2 16 18 3 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 2 2 3 3 3 3 3 4 10 4 49 60 22 6 3 2 2 3 8 98 22 4 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 71 71 m 2H | 69 68 m 6H | 42 41 m 4H | 39 38 dd 1H J 26 123 | 38 38 s 6H | 37 37 d 1H J 60 | 36 36 dd 1H J 54 124 | 31 30 dddd 1H J 26 49 74 81 | 25 24 ddd 1H J 48 62 130 | 22 21 ddd 1H J 76 90 130 | 13 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3cc(CC#N)no3)cc2)OC1(C)C | ir: 1 3 3 2 1 1 2 1 4 5 5 4 3 2 4 3 6 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 6 7 8 3 1 1 1 2 1 1 2 2 2 1 7 7 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 4 4 2 1 1 1 1 1 2 2 3 3 2 1 1 1 1 2 1 1 2 1 1 2 3 1 2 2 3 5 5 2 2 2 3 3 2 4 4 3 5 12 12 3 1 1 1 1 2 2 1 1 1 1 1 1 2 4 18 6 6 100 8 1 1 7 10 1 1 1 1 0 1 1 2 0 1 1 1 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 3 3 4 10 7 6 12 12 17 4 5 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 77 77 m 2H | 73 73 m 2H | 69 69 t 1H J 9 | 52 51 m 1H | 48 48 ddd 1H J 18 38 92 | 47 47 ddd 1H J 18 40 92 | 46 45 ddd 1H J 18 38 92 | 45 44 ddd 1H J 18 38 91 | 44 43 ddt 1H J 38 62 168 | 38 38 d 2H J 8 | 16 16 s 3H | 15 15 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)c1cc(Br)c(OCCO)c(-c2ccc(F)c(Cl)c2)c1 | ir: 3 1 1 2 2 3 2 1 1 1 3 1 1 1 1 1 1 1 1 2 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 3 4 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 5 7 4 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 7 2 1 1 1 1 1 1 1 1 1 3 1 5 1 1 1 1 1 7 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 4 2 1 3 6 6 1 1 3 1 0 2 100 8 5 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 82 d 1H J 22 | 82 82 d 1H J 22 | 76 76 dd 1H J 22 36 | 74 73 ddd 1H J 21 39 82 | 73 72 dd 1H J 82 101 | 44 44 q 2H J 64 | 42 41 t 2H J 46 | 38 38 dt 2H J 46 62 | 34 33 t 1H J 61 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccnc(NC(=O)Nc2cccc(Cl)c2Cl)c1 | ir: 1 2 1 1 1 1 2 1 1 1 1 1 0 5 1 1 4 3 5 3 3 1 1 1 2 4 3 2 5 2 1 1 1 1 5 12 6 2 2 1 2 3 43 49 36 4 7 46 90 19 2 1 1 1 2 0 0 1 1 2 3 3 5 6 5 7 5 9 8 2 2 1 2 3 3 8 1 1 1 2 3 2 1 1 1 2 3 2 2 1 1 2 2 1 3 2 1 2 3 2 3 12 4 1 1 1 0 1 0 1 2 9 3 4 2 2 2 1 0 1 2 1 1 1 1 1 0 1 1 2 4 5 3 4 3 2 2 1 1 2 2 7 6 2 3 0 8 5 2 1 1 31 100 36 11 11 2 6 6 30 4 4 5 8 16 15 9 2 1 1 1 1 1 1 1 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 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 5 5 11 22 22 9 6 2 2 1 1 2 1 4 2 1 1 1 1 1 1 3 2 2 5 4 17 10 76 36 11 9 2 2 2 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 94 94 s 1H | 83 83 s 1H | 83 82 d 1H J 39 | 75 75 dd 1H J 15 79 | 74 74 d 1H J 21 | 73 72 m 2H | 71 71 dd 1H J 21 39 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCCc1nc2cccc(C(C)C)c2o1 | ir: 1 1 1 4 6 25 13 7 4 3 3 4 7 22 6 3 2 2 5 6 4 4 11 29 6 3 2 2 2 1 1 1 1 1 2 10 9 1 25 25 3 2 2 1 2 1 2 33 84 18 2 1 1 1 1 2 2 2 2 1 2 8 5 2 2 2 3 3 1 2 2 3 6 26 7 11 15 10 5 4 2 3 1 1 1 1 1 1 1 1 1 2 1 2 3 2 4 4 1 2 2 3 4 2 3 6 15 7 6 4 1 1 2 5 11 6 10 6 5 11 3 11 7 10 12 5 13 17 8 5 3 3 2 3 1 2 7 20 82 16 9 31 28 3 1 1 1 1 1 2 1 1 1 1 1 0 1 15 3 7 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 5 2 3 5 7 6 3 3 4 8 20 4 19 42 34 9 5 1 1 2 2 1 2 1 1 2 1 2 7 100 64 6 0 0 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 dd 1H J 13 88 | 74 73 dd 1H J 88 97 | 73 72 dt 1H J 10 99 | 33 32 pd 1H J 7 65 | 30 29 m 2H | 29 28 m 2H | 21 21 t 1H J 25 | 12 12 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(OC)c(C(=O)OC)cc1N=C=S | ir: 69 14 9 12 10 11 5 15 16 7 16 15 11 13 5 9 9 3 2 7 8 6 5 11 9 7 4 11 10 7 6 9 8 3 3 7 7 2 6 8 9 2 9 14 16 6 10 11 7 3 3 7 4 0 5 10 6 1 5 8 6 3 6 8 6 4 28 19 27 30 8 7 3 3 7 10 5 1 5 5 2 1 5 7 4 6 6 5 1 2 5 4 1 2 8 6 2 2 5 4 1 2 6 4 0 3 7 5 1 17 84 13 7 6 7 5 1 7 9 10 5 5 8 4 6 12 16 5 4 7 6 2 0 6 6 4 3 12 7 3 1 6 9 12 49 29 100 77 11 7 7 9 8 23 7 11 4 4 4 3 3 5 5 7 3 7 4 0 4 8 8 55 7 3 3 3 3 5 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 4 2 2 4 4 2 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 3 1 3 5 4 2 5 10 5 3 6 19 19 7 4 5 3 1 3 5 3 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 3 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 3 1 3 4 2 2 3 4 2 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 1 3 4 3 1 3 4 3 1; 1HNMR: 78 78 s 1H | 76 76 s 1H | 39 39 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1ccc(-n2ccnc2-c2ccccc2)cc1)C1CC1 | ir: 1 1 1 1 2 3 4 1 2 1 1 2 2 2 5 5 5 6 8 5 3 3 3 6 3 5 1 5 4 6 21 24 13 14 5 5 4 4 6 11 26 33 19 20 6 5 2 1 2 4 8 4 7 1 1 6 4 7 2 1 1 1 1 2 1 1 1 3 5 11 8 2 1 3 3 2 2 2 5 6 6 5 2 6 2 2 8 18 3 2 7 2 3 17 5 1 2 2 2 2 1 2 1 1 1 1 1 1 0 1 1 2 6 19 0 1 1 1 1 2 5 3 2 1 4 8 2 1 2 4 2 3 8 19 50 11 11 6 11 47 18 8 4 10 10 15 7 9 11 18 13 23 4 7 3 1 1 1 1 1 1 2 1 1 4 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 7 3 4 19 40 100 34 11 11 25 26 2 3 3 2 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 81 81 d 1H J 38 | 80 79 m 4H | 77 76 m 2H | 76 75 d 1H J 40 | 75 74 m 3H | 26 25 p 1H J 60 | 11 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C(O)c2ccccc2)c1 | ir: 0 1 0 1 2 1 1 1 2 1 0 4 5 2 1 1 1 1 1 1 1 1 0 2 4 5 0 1 4 2 6 8 7 4 2 1 7 12 15 3 16 14 4 3 3 3 8 22 12 5 1 2 1 1 3 2 2 1 1 2 1 0 3 10 4 4 5 10 18 2 7 6 3 2 2 2 1 2 5 5 7 8 14 17 84 100 14 5 10 5 6 6 1 1 0 0 3 2 1 1 1 1 1 0 1 0 1 1 0 1 1 0 2 2 7 12 5 2 3 7 5 1 2 1 3 4 5 4 3 5 7 2 3 1 26 36 8 3 2 2 11 26 24 10 2 2 2 1 1 3 1 3 6 2 2 13 34 3 2 1 2 8 6 1 1 1 1 1 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 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 1 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 3 2 1 3 3 3 3 4 8 9 7 54 70 32 18 7 7 5 8 14 82 40 8 3 5 3 1 1 1 1 0 1 1 2 1 2 2 1 2 2 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 5H | 73 73 t 1H J 79 | 72 72 dq 1H J 11 81 | 69 69 q 1H J 9 | 69 68 dt 1H J 11 79 | 56 55 d 1H J 52 | 38 38 s 2H | 25 24 d 1H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ClCCCCn1cnc2ccc(Cl)cc21 | ir: 5 7 28 16 0 9 14 6 4 7 8 6 5 6 8 6 4 7 9 9 5 7 7 5 4 7 6 4 4 6 6 5 5 7 13 11 8 11 7 12 8 28 10 5 7 8 7 4 6 8 9 5 24 51 55 10 9 12 13 5 6 9 6 5 8 9 14 14 9 8 6 4 11 19 12 5 6 6 5 4 6 7 5 6 8 8 5 4 7 7 4 6 7 12 12 9 12 13 19 33 29 36 11 14 8 7 10 8 19 17 13 9 8 7 6 8 9 22 26 13 13 6 4 6 9 6 4 6 8 5 4 6 7 4 3 6 7 4 4 7 7 4 4 11 55 14 61 6 6 7 24 23 15 31 12 6 6 5 5 6 5 5 6 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 4 5 6 6 5 4 6 6 4 4 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 6 6 4 4 6 6 4 4 6 6 5 5 6 6 4 5 6 6 6 6 9 9 7 8 10 8 7 7 10 13 17 19 20 68 100 64 29 23 10 9 7 6 5 6 6 6 5 5 6 5 5 5 6 5 5 6 6 5 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6; 1HNMR: 80 80 d 1H J 10 | 77 77 d 1H J 78 | 77 77 d 1H J 22 | 74 74 dd 1H J 22 79 | 43 42 m 2H | 36 35 t 2H J 28 | 19 18 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1nnc(O)cc1-c1ccc(OC2CCCCC2)c(Br)c1 | ir: 47 49 29 9 4 4 4 4 5 8 3 17 14 6 7 2 3 6 3 2 2 7 28 21 10 3 3 2 2 3 6 2 3 2 2 2 8 10 8 2 3 2 3 9 8 1 3 3 2 1 2 2 1 5 14 19 10 10 2 3 2 1 2 3 4 4 20 43 23 1 5 6 5 12 6 13 3 8 85 23 11 12 9 0 2 3 1 3 3 2 2 5 3 3 4 3 3 4 1 1 2 2 1 20 5 6 13 3 2 3 4 8 12 6 6 13 12 5 5 10 6 7 1 8 5 3 2 6 3 4 3 4 12 1 8 13 7 2 2 6 22 2 1 10 9 3 2 6 16 28 5 18 7 4 2 1 8 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 2 3 4 4 4 5 4 4 4 3 6 25 14 4 14 100 24 7 4 3 3 1 9 56 95 8 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 98 s 1H | 76 76 d 1H J 21 | 74 74 dd 1H J 22 84 | 71 71 s 1H | 70 70 d 1H J 84 | 46 45 m 1H | 30 29 t 2H J 90 | 20 19 m 2H | 18 14 m 13H | 10 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)cn2)CC1 | ir: 8 11 11 21 9 8 9 10 8 12 25 28 16 14 13 6 9 12 9 18 3 2 3 1 0 2 3 3 5 6 3 8 9 9 11 20 23 7 4 2 3 1 4 1 1 2 1 1 1 2 13 27 51 36 30 8 9 11 16 3 3 2 4 3 4 7 6 8 11 7 11 28 10 2 1 1 5 3 1 1 2 2 7 11 5 6 9 9 2 5 6 4 2 5 3 4 6 7 4 6 3 10 8 7 11 5 3 4 4 4 15 12 11 5 6 7 4 13 14 18 6 42 39 35 8 5 6 15 13 14 16 13 7 6 8 21 23 19 24 50 81 26 9 7 7 35 61 5 4 5 13 86 18 22 8 3 2 5 20 100 14 3 2 3 23 5 2 2 1 0 1 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 1 1 1 2 4 2 2 3 2 5 6 1 3 3 3 5 15 41 12 64 78 32 46 13 4 4 5 2 1 2 1 1 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 d 1H J 19 | 78 78 dd 1H J 20 75 | 75 75 m 2H | 72 71 m 2H | 66 66 d 1H J 76 | 37 36 dd 4H J 46 59 | 35 35 dd 4H J 46 59 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1(C2(O)CCC3(CC2)OCCO3)CCCCC1 | ir: 7 8 10 9 11 7 16 24 22 25 19 8 9 8 6 13 4 3 19 11 3 3 3 7 1 3 3 2 5 6 3 2 2 3 4 2 2 3 4 3 4 3 5 13 7 5 3 2 2 7 6 2 3 5 5 9 3 7 5 5 4 5 16 5 6 6 6 6 6 3 13 6 4 5 4 23 49 27 3 11 20 6 3 2 22 26 13 31 39 33 2 17 15 5 1 4 8 7 4 4 6 6 3 4 6 7 7 11 22 9 5 9 12 13 26 10 12 3 8 3 4 4 8 7 8 6 13 8 13 10 9 4 5 4 3 3 3 2 2 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 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 3 2 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 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 3 1 2 3 3 2 4 4 6 3 9 5 5 3 4 4 5 13 22 7 3 1 3 4 2 0 3 7 67 100 26 3 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 2 2 2 2 1 2 2 2 1 2 2 2 1 2 3 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; 1HNMR: 39 39 s 3H | 23 23 s 1H | 22 22 s 1H | 20 17 m 13H | 16 15 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(-n2c(C)ccc2C)cc1 | ir: 3 2 4 7 2 4 7 3 2 4 8 4 13 15 6 2 3 2 2 1 7 3 12 2 2 2 2 2 2 1 1 1 1 2 2 1 4 2 1 1 1 2 2 1 1 2 1 0 2 3 2 0 3 12 100 21 8 10 4 4 3 2 4 37 4 3 4 6 5 4 8 4 5 2 4 2 2 2 2 4 2 2 2 2 6 1 2 5 3 2 2 2 1 2 2 2 2 1 2 9 2 1 2 2 1 2 3 3 21 4 1 3 10 5 3 6 2 24 2 8 6 2 2 3 4 12 3 2 4 3 2 2 2 10 15 2 2 3 1 3 2 2 2 90 4 4 3 3 2 3 15 42 3 3 3 15 3 1 1 2 2 1 1 12 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 1 2 2 1 4 2 2 1 2 3 2 2 2 3 3 1 5 20 12 3 14 92 13 47 13 5 2 3 2 2 2 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 m 2H | 77 76 m 2H | 57 56 s 2H | 44 44 q 2H J 64 | 22 21 s 6H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(c2cc(-c3ccncc3)c(Cl)nn2)CC1 | ir: 6 6 16 10 17 9 10 13 2 5 3 14 18 25 10 11 22 37 7 7 8 14 20 21 11 7 6 16 5 4 16 12 37 18 4 23 4 8 5 15 10 2 3 5 11 6 12 9 4 1 2 4 2 0 7 6 6 7 7 2 4 4 29 41 14 10 61 60 28 31 11 26 18 38 30 17 13 5 10 10 50 28 7 12 62 46 16 31 7 2 3 5 1 5 7 8 15 13 27 15 7 10 13 58 91 9 9 5 3 9 23 59 15 7 8 5 1 19 27 41 8 7 7 5 15 5 7 8 6 4 6 9 9 7 4 8 5 2 2 1 3 5 4 8 53 30 25 17 6 7 4 1 2 5 5 2 12 97 50 19 6 6 15 6 2 3 2 1 2 3 2 0 1 3 1 1 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 0 2 2 1 0 2 2 0 1 2 2 1 1 2 2 1 1 2 2 1 2 6 7 1 3 3 2 3 7 10 9 30 31 55 100 40 12 7 5 3 3 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0; 1HNMR: 86 86 m 2H | 76 76 m 2H | 73 72 s 1H | 36 36 m 4H | 29 29 s 3H | 27 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC(c1ccc(F)cc1)C(CO)c1c(F)cccc1F | ir: 0 5 1 2 0 2 1 3 1 1 2 2 1 1 10 2 0 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 0 1 1 2 2 1 1 2 34 5 11 1 1 1 2 3 38 11 2 1 1 1 2 1 1 1 1 2 1 1 6 1 1 1 1 1 3 2 1 1 1 3 3 2 1 2 3 4 39 21 4 5 4 4 3 2 2 4 8 2 1 1 1 1 1 1 3 2 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 8 3 3 1 1 1 1 1 2 9 10 3 1 1 3 1 1 1 28 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 27 42 7 3 5 1 2 8 9 100 28 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 m 2H | 74 73 m 1H | 71 71 m 2H | 71 70 m 2H | 49 48 m 1H | 42 42 m 1H | 40 39 m 2H | 32 32 ddd 1H J 14 33 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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